FMO DATABASE

FMODB ID: R9GZ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3397342.70716
FMO2-HF: Nuclear repulsion	3296367.239359
FMO2-HF: Total energy	-100975.467801
FMO2-MP2: Total energy	-101271.199252

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.
0.282	3.745	2.186	-2.562	-3.088	0.005

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 : 0.018 / q_NPA : -0.006

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	0.023	0.011	3.835	0.059	1.839	-0.025	-0.928	-0.827	0.000
4	A	53	GLY	0	0.010	0.012	6.402	-0.208	-0.208	0.000	0.000	0.000	0.000
5	A	54	ASN	0	-0.030	-0.012	9.301	0.032	0.032	0.000	0.000	0.000	0.000
6	A	55	TYR	0	0.016	0.003	8.038	0.055	0.055	0.000	0.000	0.000	0.000
7	A	56	GLN	0	0.065	0.042	3.749	-0.353	-0.181	0.001	-0.081	-0.093	0.000
8	A	57	ILE	0	-0.065	-0.050	2.207	-0.443	0.821	2.210	-1.522	-1.952	0.005
9	A	58	VAL	0	-0.030	0.001	4.013	-0.095	0.152	0.000	-0.031	-0.216	0.000
10	A	59	LYS	1	0.983	0.989	6.712	0.484	0.484	0.000	0.000	0.000	0.000
11	A	60	THR	0	-0.043	-0.031	8.814	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	61	LEU	0	-0.022	0.004	10.982	0.037	0.037	0.000	0.000	0.000	0.000
13	A	62	GLY	0	-0.018	-0.006	14.449	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	63	GLU	-1	-0.760	-0.900	16.387	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.109	0.057	18.934	0.009	0.009	0.000	0.000	0.000	0.000
16	A	65	SER	0	-0.045	-0.026	21.608	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	66	PHE	0	0.011	0.019	17.584	0.007	0.007	0.000	0.000	0.000	0.000
18	A	67	GLY	0	-0.013	-0.002	17.516	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	68	LYS	1	0.915	0.944	13.890	0.169	0.169	0.000	0.000	0.000	0.000
20	A	69	VAL	0	0.024	0.023	12.425	0.006	0.006	0.000	0.000	0.000	0.000
21	A	70	LYS	1	0.942	0.966	5.628	0.830	0.830	0.000	0.000	0.000	0.000
22	A	71	LEU	0	0.021	0.028	9.423	0.001	0.001	0.000	0.000	0.000	0.000
23	A	72	ALA	0	-0.008	-0.015	7.098	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	73	TYR	0	0.014	0.004	7.913	0.226	0.226	0.000	0.000	0.000	0.000
25	A	74	HIS	0	0.051	0.022	9.072	-0.171	-0.171	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.002	-0.005	8.583	0.008	0.008	0.000	0.000	0.000	0.000
27	A	76	THR	0	-0.050	-0.023	10.590	0.068	0.068	0.000	0.000	0.000	0.000
28	A	77	THR	0	0.015	-0.016	14.318	0.004	0.004	0.000	0.000	0.000	0.000
29	A	78	GLY	0	0.030	0.031	12.931	0.022	0.022	0.000	0.000	0.000	0.000
30	A	79	GLN	0	-0.065	-0.020	14.008	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	80	LYS	1	0.834	0.905	12.727	0.241	0.241	0.000	0.000	0.000	0.000
32	A	81	VAL	0	-0.021	-0.006	10.789	0.065	0.065	0.000	0.000	0.000	0.000
33	A	82	ALA	0	0.038	0.027	11.611	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	83	LEU	0	-0.017	-0.006	7.096	0.031	0.031	0.000	0.000	0.000	0.000
35	A	84	LYS	1	0.858	0.920	10.995	0.187	0.187	0.000	0.000	0.000	0.000
36	A	85	ILE	0	-0.022	-0.012	7.007	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	86	ILE	0	-0.048	-0.021	11.562	0.009	0.009	0.000	0.000	0.000	0.000
38	A	87	ASN	0	0.009	0.005	11.504	0.024	0.024	0.000	0.000	0.000	0.000
39	A	100	ILE	0	0.054	0.010	19.397	0.002	0.002	0.000	0.000	0.000	0.000
40	A	101	GLU	-1	-0.800	-0.898	22.026	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	102	ARG	1	0.928	0.956	24.056	0.033	0.033	0.000	0.000	0.000	0.000
42	A	103	GLU	-1	-0.834	-0.932	23.866	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	104	ILE	0	0.025	0.015	19.246	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	105	SER	0	-0.058	-0.030	22.998	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	106	TYR	0	0.030	0.014	26.288	0.000	0.000	0.000	0.000	0.000	0.000
46	A	107	LEU	0	0.040	0.035	20.848	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	108	ARG	1	0.930	0.964	20.557	0.063	0.063	0.000	0.000	0.000	0.000
48	A	109	LEU	0	-0.048	-0.020	25.323	0.000	0.000	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.032	0.004	26.335	0.003	0.003	0.000	0.000	0.000	0.000
50	A	111	ARG	1	0.860	0.925	26.691	0.062	0.062	0.000	0.000	0.000	0.000
51	A	112	HIS	0	0.053	0.029	28.219	0.001	0.001	0.000	0.000	0.000	0.000
52	A	113	PRO	0	0.013	0.001	27.737	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	114	HIS	0	0.012	0.019	27.305	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	115	ILE	0	-0.023	0.011	26.178	0.002	0.002	0.000	0.000	0.000	0.000
55	A	116	ILE	0	-0.023	0.000	20.125	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	117	LYS	1	0.992	1.005	21.859	0.140	0.140	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.029	-0.024	17.957	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	119	TYR	0	-0.066	-0.046	16.474	0.026	0.026	0.000	0.000	0.000	0.000
59	A	120	ASP	-1	-0.852	-0.929	15.762	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	121	VAL	0	-0.120	-0.062	15.788	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	122	ILE	0	0.045	0.029	11.041	0.026	0.026	0.000	0.000	0.000	0.000
62	A	123	LYS	1	0.861	0.919	13.670	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	124	SER	0	0.005	-0.003	10.309	0.052	0.052	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.867	0.922	12.414	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	126	ASP	-1	-0.838	-0.913	12.420	0.288	0.288	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.891	-0.932	8.884	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	128	ILE	0	-0.060	-0.027	13.192	0.017	0.017	0.000	0.000	0.000	0.000
68	A	129	ILE	0	-0.003	-0.001	8.894	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	130	MET	0	-0.030	-0.004	12.269	0.021	0.021	0.000	0.000	0.000	0.000
70	A	131	VAL	0	-0.001	0.016	12.143	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	132	ILE	0	0.019	0.003	14.288	0.049	0.049	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.867	-0.945	15.636	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	134	TYR	0	-0.047	-0.021	14.590	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	135	ALA	0	-0.022	-0.020	16.648	0.024	0.024	0.000	0.000	0.000	0.000
75	A	136	GLY	0	-0.011	0.001	17.696	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	137	ASN	0	-0.050	-0.016	18.339	0.009	0.009	0.000	0.000	0.000	0.000
77	A	138	GLU	-1	-0.849	-0.924	21.919	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	139	LEU	0	-0.001	-0.014	24.784	0.004	0.004	0.000	0.000	0.000	0.000
79	A	140	PHE	0	0.018	-0.022	28.182	0.006	0.006	0.000	0.000	0.000	0.000
80	A	141	ASP	-1	-0.817	-0.894	25.002	-0.120	-0.120	0.000	0.000	0.000	0.000
81	A	142	TYR	0	-0.056	-0.023	27.259	0.004	0.004	0.000	0.000	0.000	0.000
82	A	143	ILE	0	-0.025	-0.024	28.799	0.005	0.005	0.000	0.000	0.000	0.000
83	A	144	VAL	0	-0.010	0.000	31.217	0.006	0.006	0.000	0.000	0.000	0.000
84	A	145	GLN	0	-0.096	-0.048	25.802	0.002	0.002	0.000	0.000	0.000	0.000
85	A	146	ARG	1	0.856	0.931	31.025	0.083	0.083	0.000	0.000	0.000	0.000
86	A	147	ASP	-1	-0.889	-0.937	33.735	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	148	LYS	1	0.858	0.920	36.963	0.052	0.052	0.000	0.000	0.000	0.000
88	A	149	MET	0	0.026	0.043	34.770	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	150	SER	0	-0.036	-0.057	38.281	0.004	0.004	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.769	-0.867	39.720	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	152	GLN	0	0.051	0.010	40.475	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	153	GLU	-1	-0.773	-0.833	35.540	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	154	ALA	0	0.036	0.012	35.910	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	155	ARG	1	0.846	0.933	37.118	0.051	0.051	0.000	0.000	0.000	0.000
95	A	156	ARG	1	0.897	0.954	29.906	0.095	0.095	0.000	0.000	0.000	0.000
96	A	157	PHE	0	0.003	-0.010	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	158	PHE	0	0.009	-0.015	33.904	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	159	GLN	0	-0.008	-0.022	36.667	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	160	GLN	0	0.000	-0.002	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	161	ILE	0	-0.006	-0.001	32.024	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.013	0.007	33.803	0.001	0.001	0.000	0.000	0.000	0.000
102	A	163	SER	0	0.005	-0.004	34.779	0.001	0.001	0.000	0.000	0.000	0.000
103	A	164	ALA	0	-0.008	-0.001	31.405	0.002	0.002	0.000	0.000	0.000	0.000
104	A	165	VAL	0	0.036	0.006	33.290	0.001	0.001	0.000	0.000	0.000	0.000
105	A	166	GLU	-1	-0.772	-0.879	35.814	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	167	TYR	0	0.025	0.004	31.534	0.001	0.001	0.000	0.000	0.000	0.000
107	A	168	CYS	0	-0.056	-0.032	32.969	0.001	0.001	0.000	0.000	0.000	0.000
108	A	169	HIS	0	-0.054	-0.025	35.243	0.004	0.004	0.000	0.000	0.000	0.000
109	A	170	ARG	1	0.857	0.917	37.389	0.053	0.053	0.000	0.000	0.000	0.000
110	A	171	HIS	0	-0.058	-0.032	35.376	0.004	0.004	0.000	0.000	0.000	0.000
111	A	172	LYS	1	0.844	0.922	37.185	0.039	0.039	0.000	0.000	0.000	0.000
112	A	173	ILE	0	-0.003	0.006	32.004	0.001	0.001	0.000	0.000	0.000	0.000
113	A	174	VAL	0	-0.035	-0.021	32.269	0.001	0.001	0.000	0.000	0.000	0.000
114	A	175	HIS	1	0.858	0.914	33.488	0.047	0.047	0.000	0.000	0.000	0.000
115	A	176	ARG	1	0.848	0.911	27.561	0.073	0.073	0.000	0.000	0.000	0.000
116	A	177	ASP	-1	-0.908	-0.956	33.123	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	178	LEU	0	-0.009	-0.004	32.138	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	179	LYS	1	0.858	0.921	28.819	0.083	0.083	0.000	0.000	0.000	0.000
119	A	180	PRO	0	0.023	0.008	29.842	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	181	GLU	-1	-0.773	-0.881	25.946	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	182	ASN	0	-0.042	-0.028	25.084	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	183	LEU	0	-0.023	0.010	26.201	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	184	LEU	0	0.020	0.014	20.629	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	185	LEU	0	-0.015	-0.004	23.434	0.011	0.011	0.000	0.000	0.000	0.000
125	A	186	ASP	-1	-0.797	-0.915	21.310	-0.173	-0.173	0.000	0.000	0.000	0.000
126	A	187	GLU	-1	-0.788	-0.904	17.957	-0.262	-0.262	0.000	0.000	0.000	0.000
127	A	188	HIS	0	-0.057	-0.005	22.405	0.014	0.014	0.000	0.000	0.000	0.000
128	A	189	LEU	0	0.003	0.008	25.308	0.012	0.012	0.000	0.000	0.000	0.000
129	A	190	ASN	0	-0.011	0.008	26.060	0.021	0.021	0.000	0.000	0.000	0.000
130	A	191	VAL	0	0.022	0.007	25.876	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.781	0.896	22.739	0.147	0.147	0.000	0.000	0.000	0.000
132	A	193	ILE	0	0.012	-0.006	25.029	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	194	ALA	0	-0.024	-0.007	22.735	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	195	ASP	-1	-0.852	-0.918	24.317	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	196	PHE	0	0.001	-0.022	20.359	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	GLY	0	0.003	-0.002	24.645	0.000	0.000	0.000	0.000	0.000	0.000
137	A	198	LEU	0	-0.032	0.006	22.285	0.008	0.008	0.000	0.000	0.000	0.000
138	A	206	ASN	0	-0.010	-0.019	21.442	0.004	0.004	0.000	0.000	0.000	0.000
139	A	207	PHE	0	0.057	0.017	23.759	0.001	0.001	0.000	0.000	0.000	0.000
140	A	208	LEU	0	-0.012	-0.001	26.698	0.005	0.005	0.000	0.000	0.000	0.000
141	A	209	LYS	1	0.918	0.969	25.789	0.087	0.087	0.000	0.000	0.000	0.000
142	A	210	THR	0	0.047	0.006	30.290	0.004	0.004	0.000	0.000	0.000	0.000
143	A	211	SER	0	0.005	0.010	30.610	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	212	CYS	0	-0.029	0.007	32.609	0.001	0.001	0.000	0.000	0.000	0.000
145	A	213	GLY	0	0.048	0.017	33.374	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	214	SER	0	0.020	0.008	34.368	0.003	0.003	0.000	0.000	0.000	0.000
147	A	215	PRO	0	0.045	0.007	35.863	0.001	0.001	0.000	0.000	0.000	0.000
148	A	216	ASN	0	-0.013	-0.011	38.300	0.001	0.001	0.000	0.000	0.000	0.000
149	A	217	TYR	0	0.002	-0.016	35.814	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	218	ALA	0	-0.007	0.017	39.001	0.000	0.000	0.000	0.000	0.000	0.000
151	A	219	ALA	0	0.050	0.019	41.074	0.001	0.001	0.000	0.000	0.000	0.000
152	A	220	PRO	0	0.020	0.014	44.104	0.001	0.001	0.000	0.000	0.000	0.000
153	A	221	GLU	-1	-0.764	-0.859	45.763	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	222	VAL	0	-0.026	-0.007	41.296	0.001	0.001	0.000	0.000	0.000	0.000
155	A	223	ILE	0	-0.016	-0.001	43.748	0.001	0.001	0.000	0.000	0.000	0.000
156	A	224	SER	0	-0.013	-0.003	45.755	0.002	0.002	0.000	0.000	0.000	0.000
157	A	225	GLY	0	-0.010	0.028	47.311	0.001	0.001	0.000	0.000	0.000	0.000
158	A	226	LYS	1	0.886	0.903	48.137	0.026	0.026	0.000	0.000	0.000	0.000
159	A	227	LEU	0	-0.081	-0.035	49.910	0.001	0.001	0.000	0.000	0.000	0.000
160	A	228	TYR	0	0.042	0.034	44.817	0.000	0.000	0.000	0.000	0.000	0.000
161	A	229	ALA	0	0.016	-0.003	43.718	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	230	GLY	0	0.028	-0.003	43.822	0.001	0.001	0.000	0.000	0.000	0.000
163	A	231	PRO	0	0.016	0.009	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	232	GLU	-1	-0.790	-0.909	42.229	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	233	VAL	0	-0.023	0.005	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.783	-0.865	37.376	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	235	VAL	0	0.013	0.022	39.499	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	236	TRP	0	0.011	0.013	41.857	0.000	0.000	0.000	0.000	0.000	0.000
169	A	237	SER	0	-0.011	-0.014	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	238	CYS	0	-0.041	-0.023	37.604	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	239	GLY	0	0.052	0.024	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	240	VAL	0	-0.015	-0.007	38.783	0.000	0.000	0.000	0.000	0.000	0.000
173	A	241	ILE	0	-0.003	-0.003	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	242	LEU	0	-0.030	-0.002	37.265	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	243	TYR	0	-0.014	-0.025	39.587	0.001	0.001	0.000	0.000	0.000	0.000
176	A	244	VAL	0	0.001	0.003	35.702	0.001	0.001	0.000	0.000	0.000	0.000
177	A	245	MET	0	-0.065	-0.027	34.775	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	246	LEU	0	-0.032	-0.005	37.407	0.000	0.000	0.000	0.000	0.000	0.000
179	A	247	CYS	0	-0.109	-0.065	40.924	0.002	0.002	0.000	0.000	0.000	0.000
180	A	248	ARG	1	0.854	0.939	35.652	0.070	0.070	0.000	0.000	0.000	0.000
181	A	249	ARG	1	0.941	0.970	39.131	0.044	0.044	0.000	0.000	0.000	0.000
182	A	250	LEU	0	0.041	0.016	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	251	PRO	0	-0.051	-0.008	40.976	0.002	0.002	0.000	0.000	0.000	0.000
184	A	252	PHE	0	-0.005	-0.018	43.320	0.003	0.003	0.000	0.000	0.000	0.000
185	A	253	ASP	-1	-0.874	-0.962	42.492	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	254	ASP	-1	-0.898	-0.932	43.260	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	255	GLU	-1	-0.887	-0.936	41.774	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.024	-0.007	43.579	0.000	0.000	0.000	0.000	0.000	0.000
189	A	257	ILE	0	0.078	0.020	41.142	0.000	0.000	0.000	0.000	0.000	0.000
190	A	258	PRO	0	-0.009	-0.007	45.030	0.000	0.000	0.000	0.000	0.000	0.000
191	A	259	VAL	0	-0.033	-0.015	48.420	0.001	0.001	0.000	0.000	0.000	0.000
192	A	260	LEU	0	0.037	0.033	41.974	0.000	0.000	0.000	0.000	0.000	0.000
193	A	261	PHE	0	0.030	-0.008	42.411	0.000	0.000	0.000	0.000	0.000	0.000
194	A	262	LYS	1	0.919	0.991	47.496	0.026	0.026	0.000	0.000	0.000	0.000
195	A	263	ASN	0	-0.025	-0.029	48.647	0.002	0.002	0.000	0.000	0.000	0.000
196	A	264	ILE	0	-0.017	0.009	43.674	0.000	0.000	0.000	0.000	0.000	0.000
197	A	265	SER	0	-0.036	-0.038	47.956	0.000	0.000	0.000	0.000	0.000	0.000
198	A	266	ASN	0	-0.099	-0.062	50.657	0.001	0.001	0.000	0.000	0.000	0.000
199	A	267	GLY	0	0.035	0.032	50.213	0.001	0.001	0.000	0.000	0.000	0.000
200	A	268	VAL	0	-0.041	-0.014	51.188	0.000	0.000	0.000	0.000	0.000	0.000
201	A	269	TYR	0	0.053	0.019	47.882	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	270	THR	0	-0.028	-0.007	49.265	0.001	0.001	0.000	0.000	0.000	0.000
203	A	271	LEU	0	0.051	0.030	47.996	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	272	PRO	0	-0.040	-0.020	46.403	0.002	0.002	0.000	0.000	0.000	0.000
205	A	273	LYS	1	1.000	0.981	49.694	0.034	0.034	0.000	0.000	0.000	0.000
206	A	274	PHE	0	-0.009	0.001	44.896	0.001	0.001	0.000	0.000	0.000	0.000
207	A	275	LEU	0	-0.031	0.000	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	276	SER	0	0.010	-0.012	47.710	0.002	0.002	0.000	0.000	0.000	0.000
209	A	277	PRO	0	0.027	-0.011	50.021	0.000	0.000	0.000	0.000	0.000	0.000
210	A	278	GLY	0	0.009	0.012	49.505	0.000	0.000	0.000	0.000	0.000	0.000
211	A	279	ALA	0	0.037	0.028	45.511	0.000	0.000	0.000	0.000	0.000	0.000
212	A	280	ALA	0	0.009	-0.005	47.008	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	GLY	0	-0.011	-0.013	49.332	0.001	0.001	0.000	0.000	0.000	0.000
214	A	282	LEU	0	-0.003	0.000	44.259	0.001	0.001	0.000	0.000	0.000	0.000
215	A	283	ILE	0	0.042	0.013	44.114	0.000	0.000	0.000	0.000	0.000	0.000
216	A	284	LYS	1	0.934	0.975	46.524	0.033	0.033	0.000	0.000	0.000	0.000
217	A	285	ARG	1	0.820	0.892	49.468	0.038	0.038	0.000	0.000	0.000	0.000
218	A	286	MET	0	-0.010	0.020	42.432	0.000	0.000	0.000	0.000	0.000	0.000
219	A	287	LEU	0	-0.060	-0.020	43.694	0.000	0.000	0.000	0.000	0.000	0.000
220	A	288	ILE	0	-0.022	0.005	47.496	0.002	0.002	0.000	0.000	0.000	0.000
221	A	289	VAL	0	0.046	0.008	49.428	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	290	ASN	0	-0.012	-0.001	50.636	0.000	0.000	0.000	0.000	0.000	0.000
223	A	291	PRO	0	0.050	0.015	48.136	0.000	0.000	0.000	0.000	0.000	0.000
224	A	292	LEU	0	-0.021	-0.017	49.862	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	293	ASN	0	-0.046	-0.028	52.498	0.001	0.001	0.000	0.000	0.000	0.000
226	A	294	ARG	1	0.670	0.821	45.379	0.037	0.037	0.000	0.000	0.000	0.000
227	A	295	ILE	0	-0.017	0.002	46.542	0.000	0.000	0.000	0.000	0.000	0.000
228	A	296	SER	0	0.068	0.004	46.388	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	297	ILE	0	0.020	-0.019	39.948	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	298	HIS	1	0.823	0.892	43.413	0.038	0.038	0.000	0.000	0.000	0.000
231	A	299	GLU	-1	-0.835	-0.878	45.262	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	300	ILE	0	-0.008	-0.008	42.389	0.000	0.000	0.000	0.000	0.000	0.000
233	A	301	MET	0	-0.049	-0.016	39.304	0.000	0.000	0.000	0.000	0.000	0.000
234	A	302	GLN	0	0.013	0.005	44.076	0.000	0.000	0.000	0.000	0.000	0.000
235	A	303	ASP	-1	-0.779	-0.871	46.631	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	304	ASP	-1	-0.855	-0.927	47.331	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	305	TRP	0	-0.057	-0.043	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	306	PHE	0	0.005	-0.001	39.586	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	307	LYS	1	0.865	0.916	42.878	0.035	0.035	0.000	0.000	0.000	0.000
240	A	308	VAL	0	-0.043	-0.007	44.632	0.000	0.000	0.000	0.000	0.000	0.000
241	A	309	ASP	-1	-0.870	-0.939	41.271	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	310	LEU	0	-0.017	0.013	39.218	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	311	PRO	0	-0.021	-0.013	36.005	0.002	0.002	0.000	0.000	0.000	0.000
244	A	312	GLU	-1	-0.831	-0.925	38.737	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	313	TYR	0	-0.041	-0.051	31.766	0.002	0.002	0.000	0.000	0.000	0.000
246	A	314	LEU	0	-0.021	-0.007	33.517	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.002	0.032	36.818	0.001	0.001	0.000	0.000	0.000	0.000
248	A	316	PRO	0	0.028	0.029	39.219	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	317	PRO	0	-0.009	-0.028	39.904	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	ASP	-1	-0.833	-0.916	42.361	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	319	LEU	0	-0.028	-0.010	44.084	0.001	0.001	0.000	0.000	0.000	0.000
252	A	320	LYS	1	0.768	0.922	37.633	0.056	0.056	0.000	0.000	0.000	0.000

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