FMO DATABASE

FMODB ID: QYGRY

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	OptAll
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	-3409869.396294
FMO2-HF: Nuclear repulsion	3308893.3251
FMO2-HF: Total energy	-100976.071193
FMO2-MP2: Total energy	-101271.840076

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.
0.849	3.892	0.851	-1.624	-2.269	0.003

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 : 0.027 / q_NPA : -0.002

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	0.008	0.001	3.874	0.518	2.041	-0.018	-0.795	-0.711	0.001
4	A	53	GLY	0	0.003	0.000	6.471	-0.196	-0.196	0.000	0.000	0.000	0.000
5	A	54	ASN	0	-0.011	0.008	9.883	0.076	0.076	0.000	0.000	0.000	0.000
6	A	55	TYR	0	0.015	0.003	8.578	0.012	0.012	0.000	0.000	0.000	0.000
7	A	56	GLN	0	0.053	0.043	3.939	-0.160	-0.038	-0.001	-0.037	-0.084	0.000
8	A	57	ILE	0	-0.044	-0.039	2.536	-0.455	0.827	0.871	-0.786	-1.366	0.002
9	A	58	VAL	0	-0.039	-0.005	4.599	-0.109	0.007	-0.001	-0.006	-0.108	0.000
10	A	59	LYS	1	0.976	0.985	7.151	0.502	0.502	0.000	0.000	0.000	0.000
11	A	60	THR	0	-0.025	-0.017	9.032	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	61	LEU	0	-0.030	-0.005	10.881	0.032	0.032	0.000	0.000	0.000	0.000
13	A	62	GLY	0	-0.013	-0.018	14.474	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	63	GLU	-1	-0.768	-0.892	16.715	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.103	0.051	19.418	0.010	0.010	0.000	0.000	0.000	0.000
16	A	65	SER	0	-0.062	-0.044	22.133	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	66	PHE	0	0.008	0.016	18.019	0.005	0.005	0.000	0.000	0.000	0.000
18	A	67	GLY	0	-0.002	0.000	18.196	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	68	LYS	1	0.921	0.948	14.400	0.177	0.177	0.000	0.000	0.000	0.000
20	A	69	VAL	0	0.009	0.014	12.768	0.017	0.017	0.000	0.000	0.000	0.000
21	A	70	LYS	1	0.935	0.963	5.785	0.782	0.782	0.000	0.000	0.000	0.000
22	A	71	LEU	0	0.020	0.027	9.815	0.017	0.017	0.000	0.000	0.000	0.000
23	A	72	ALA	0	0.004	-0.008	7.551	-0.214	-0.214	0.000	0.000	0.000	0.000
24	A	73	TYR	0	0.026	0.006	8.534	0.217	0.217	0.000	0.000	0.000	0.000
25	A	74	HIS	0	0.065	0.029	9.534	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.008	-0.014	9.126	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	76	THR	0	-0.072	-0.033	10.777	0.072	0.072	0.000	0.000	0.000	0.000
28	A	77	THR	0	0.020	-0.001	14.573	0.006	0.006	0.000	0.000	0.000	0.000
29	A	78	GLY	0	0.019	0.024	13.422	0.016	0.016	0.000	0.000	0.000	0.000
30	A	79	GLN	0	-0.054	-0.019	14.471	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	80	LYS	1	0.820	0.897	13.331	0.236	0.236	0.000	0.000	0.000	0.000
32	A	81	VAL	0	-0.028	-0.007	11.365	0.063	0.063	0.000	0.000	0.000	0.000
33	A	82	ALA	0	0.046	0.027	12.054	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	83	LEU	0	-0.020	-0.004	7.580	0.033	0.033	0.000	0.000	0.000	0.000
35	A	84	LYS	1	0.840	0.915	11.260	0.158	0.158	0.000	0.000	0.000	0.000
36	A	85	ILE	0	-0.014	-0.009	7.230	0.005	0.005	0.000	0.000	0.000	0.000
37	A	86	ILE	0	-0.040	-0.020	11.780	0.002	0.002	0.000	0.000	0.000	0.000
38	A	87	ASN	0	-0.005	-0.004	11.501	0.031	0.031	0.000	0.000	0.000	0.000
39	A	100	ILE	0	0.065	0.017	19.459	0.002	0.002	0.000	0.000	0.000	0.000
40	A	101	GLU	-1	-0.763	-0.861	21.731	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	102	ARG	1	0.865	0.927	23.874	0.029	0.029	0.000	0.000	0.000	0.000
42	A	103	GLU	-1	-0.770	-0.870	24.190	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	104	ILE	0	0.007	0.000	19.473	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	105	SER	0	-0.055	-0.044	22.929	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	106	TYR	0	0.005	0.004	26.157	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	107	LEU	0	0.037	0.024	21.178	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	108	ARG	1	0.938	0.977	20.255	0.039	0.039	0.000	0.000	0.000	0.000
48	A	109	LEU	0	-0.021	-0.003	25.466	0.003	0.003	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.040	-0.002	26.488	0.002	0.002	0.000	0.000	0.000	0.000
50	A	111	ARG	1	0.819	0.894	26.770	0.046	0.046	0.000	0.000	0.000	0.000
51	A	112	HIS	0	0.053	0.025	28.620	0.001	0.001	0.000	0.000	0.000	0.000
52	A	113	PRO	0	0.014	0.001	28.223	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	114	HIS	0	0.028	0.038	27.615	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	115	ILE	0	-0.019	0.007	26.365	0.002	0.002	0.000	0.000	0.000	0.000
55	A	116	ILE	0	-0.039	-0.007	20.551	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	117	LYS	1	0.972	0.997	22.005	0.118	0.118	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.016	-0.010	18.370	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	119	TYR	0	-0.058	-0.047	17.474	0.020	0.020	0.000	0.000	0.000	0.000
59	A	120	ASP	-1	-0.857	-0.933	16.186	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	121	VAL	0	-0.105	-0.061	15.890	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	122	ILE	0	0.054	0.038	10.895	0.031	0.031	0.000	0.000	0.000	0.000
62	A	123	LYS	1	0.862	0.903	13.336	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	124	SER	0	-0.013	-0.008	10.084	0.060	0.060	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.878	0.929	12.287	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	126	ASP	-1	-0.871	-0.918	12.298	0.256	0.256	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.863	-0.915	8.659	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	128	ILE	0	-0.063	-0.044	12.742	0.025	0.025	0.000	0.000	0.000	0.000
68	A	129	ILE	0	-0.009	-0.009	8.932	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	130	MET	0	-0.031	-0.002	12.338	0.017	0.017	0.000	0.000	0.000	0.000
70	A	131	VAL	0	-0.002	0.013	12.439	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	132	ILE	0	0.017	-0.011	14.582	0.044	0.044	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.855	-0.931	16.088	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	134	TYR	0	-0.074	-0.048	14.879	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	135	ALA	0	-0.012	-0.008	16.958	0.018	0.018	0.000	0.000	0.000	0.000
75	A	136	GLY	0	-0.007	0.000	17.762	0.008	0.008	0.000	0.000	0.000	0.000
76	A	137	ASN	0	-0.041	-0.016	18.522	0.004	0.004	0.000	0.000	0.000	0.000
77	A	138	GLU	-1	-0.843	-0.933	22.223	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	139	LEU	0	0.007	0.001	25.346	0.003	0.003	0.000	0.000	0.000	0.000
79	A	140	PHE	0	0.002	-0.018	28.855	0.005	0.005	0.000	0.000	0.000	0.000
80	A	141	ASP	-1	-0.843	-0.900	25.346	-0.121	-0.121	0.000	0.000	0.000	0.000
81	A	142	TYR	0	0.009	0.005	27.417	0.004	0.004	0.000	0.000	0.000	0.000
82	A	143	ILE	0	-0.005	-0.004	28.923	0.005	0.005	0.000	0.000	0.000	0.000
83	A	144	VAL	0	-0.029	-0.012	31.423	0.005	0.005	0.000	0.000	0.000	0.000
84	A	145	GLN	0	-0.106	-0.059	25.706	0.004	0.004	0.000	0.000	0.000	0.000
85	A	146	ARG	1	0.779	0.865	31.276	0.078	0.078	0.000	0.000	0.000	0.000
86	A	147	ASP	-1	-0.811	-0.889	34.036	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	148	LYS	1	0.802	0.908	37.294	0.052	0.052	0.000	0.000	0.000	0.000
88	A	149	MET	0	0.005	0.021	35.213	0.001	0.001	0.000	0.000	0.000	0.000
89	A	150	SER	0	-0.015	-0.045	38.639	0.004	0.004	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.748	-0.848	40.123	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	152	GLN	0	0.057	0.017	41.076	0.000	0.000	0.000	0.000	0.000	0.000
92	A	153	GLU	-1	-0.782	-0.839	36.003	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	154	ALA	0	0.023	0.008	36.426	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	155	ARG	1	0.835	0.920	37.710	0.048	0.048	0.000	0.000	0.000	0.000
95	A	156	ARG	1	0.905	0.958	30.050	0.090	0.090	0.000	0.000	0.000	0.000
96	A	157	PHE	0	0.004	-0.016	30.282	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	158	PHE	0	0.007	-0.010	34.328	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	159	GLN	0	-0.017	-0.023	37.093	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	160	GLN	0	-0.011	-0.001	31.003	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	161	ILE	0	-0.002	0.000	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.018	0.003	34.202	0.002	0.002	0.000	0.000	0.000	0.000
102	A	163	SER	0	-0.005	-0.010	35.222	0.001	0.001	0.000	0.000	0.000	0.000
103	A	164	ALA	0	0.001	0.003	31.804	0.002	0.002	0.000	0.000	0.000	0.000
104	A	165	VAL	0	0.037	0.011	33.727	0.001	0.001	0.000	0.000	0.000	0.000
105	A	166	GLU	-1	-0.761	-0.878	36.216	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	167	TYR	0	0.027	0.013	31.676	0.002	0.002	0.000	0.000	0.000	0.000
107	A	168	CYS	0	-0.059	-0.038	33.239	0.001	0.001	0.000	0.000	0.000	0.000
108	A	169	HIS	0	-0.072	-0.036	35.557	0.004	0.004	0.000	0.000	0.000	0.000
109	A	170	ARG	1	0.839	0.910	37.624	0.046	0.046	0.000	0.000	0.000	0.000
110	A	171	HIS	0	-0.050	-0.029	35.688	0.005	0.005	0.000	0.000	0.000	0.000
111	A	172	LYS	1	0.849	0.919	36.914	0.033	0.033	0.000	0.000	0.000	0.000
112	A	173	ILE	0	0.021	0.024	31.969	0.002	0.002	0.000	0.000	0.000	0.000
113	A	174	VAL	0	-0.023	-0.016	32.653	0.001	0.001	0.000	0.000	0.000	0.000
114	A	175	HIS	1	0.833	0.894	33.616	0.044	0.044	0.000	0.000	0.000	0.000
115	A	176	ARG	1	0.860	0.921	27.733	0.065	0.065	0.000	0.000	0.000	0.000
116	A	177	ASP	-1	-0.887	-0.949	33.036	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	178	LEU	0	-0.004	0.000	32.646	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	179	LYS	1	0.819	0.896	29.156	0.075	0.075	0.000	0.000	0.000	0.000
119	A	180	PRO	0	0.023	0.015	30.226	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	181	GLU	-1	-0.802	-0.892	26.278	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	182	ASN	0	-0.011	-0.012	25.380	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	183	LEU	0	-0.022	0.005	26.554	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	184	LEU	0	0.022	0.015	20.941	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	185	LEU	0	-0.018	-0.003	23.665	0.012	0.012	0.000	0.000	0.000	0.000
125	A	186	ASP	-1	-0.753	-0.881	21.780	-0.156	-0.156	0.000	0.000	0.000	0.000
126	A	187	GLU	-1	-0.786	-0.883	18.165	-0.258	-0.258	0.000	0.000	0.000	0.000
127	A	188	HIS	0	-0.047	-0.004	22.663	0.011	0.011	0.000	0.000	0.000	0.000
128	A	189	LEU	0	0.009	0.012	25.593	0.012	0.012	0.000	0.000	0.000	0.000
129	A	190	ASN	0	-0.050	-0.023	26.513	0.020	0.020	0.000	0.000	0.000	0.000
130	A	191	VAL	0	0.007	0.001	26.623	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.770	0.874	23.364	0.132	0.132	0.000	0.000	0.000	0.000
132	A	193	ILE	0	0.036	0.011	25.366	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	194	ALA	0	0.004	-0.002	23.280	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	195	ASP	-1	-0.855	-0.902	24.827	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	196	PHE	0	0.004	-0.013	20.893	0.001	0.001	0.000	0.000	0.000	0.000
136	A	197	GLY	0	0.010	-0.012	24.932	0.001	0.001	0.000	0.000	0.000	0.000
137	A	198	LEU	0	-0.037	0.009	22.351	0.006	0.006	0.000	0.000	0.000	0.000
138	A	206	ASN	0	0.031	0.012	22.504	0.004	0.004	0.000	0.000	0.000	0.000
139	A	207	PHE	0	0.060	-0.002	24.127	0.004	0.004	0.000	0.000	0.000	0.000
140	A	208	LEU	0	-0.041	-0.010	26.332	0.004	0.004	0.000	0.000	0.000	0.000
141	A	209	LYS	1	0.923	0.969	25.989	0.088	0.088	0.000	0.000	0.000	0.000
142	A	210	THR	0	0.039	0.012	30.513	0.003	0.003	0.000	0.000	0.000	0.000
143	A	211	SER	0	0.019	0.018	30.731	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	212	CYS	0	-0.034	-0.002	32.797	0.002	0.002	0.000	0.000	0.000	0.000
145	A	213	GLY	0	0.049	0.016	33.191	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	214	SER	0	0.017	0.009	34.581	0.003	0.003	0.000	0.000	0.000	0.000
147	A	215	PRO	0	0.046	0.008	36.035	0.001	0.001	0.000	0.000	0.000	0.000
148	A	216	ASN	0	-0.027	-0.015	39.122	0.001	0.001	0.000	0.000	0.000	0.000
149	A	217	TYR	0	0.026	-0.009	36.021	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	218	ALA	0	0.003	0.020	39.536	0.000	0.000	0.000	0.000	0.000	0.000
151	A	219	ALA	0	0.043	0.020	41.154	0.001	0.001	0.000	0.000	0.000	0.000
152	A	220	PRO	0	0.025	0.011	44.312	0.001	0.001	0.000	0.000	0.000	0.000
153	A	221	GLU	-1	-0.788	-0.852	45.765	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	222	VAL	0	-0.010	-0.009	41.491	0.001	0.001	0.000	0.000	0.000	0.000
155	A	223	ILE	0	-0.040	-0.007	43.709	0.001	0.001	0.000	0.000	0.000	0.000
156	A	224	SER	0	-0.018	-0.022	46.049	0.002	0.002	0.000	0.000	0.000	0.000
157	A	225	GLY	0	0.030	0.047	47.889	0.001	0.001	0.000	0.000	0.000	0.000
158	A	226	LYS	1	0.859	0.904	48.791	0.025	0.025	0.000	0.000	0.000	0.000
159	A	227	LEU	0	-0.057	-0.040	50.168	0.001	0.001	0.000	0.000	0.000	0.000
160	A	228	TYR	0	0.027	0.035	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	229	ALA	0	0.026	0.005	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	230	GLY	0	0.021	0.000	43.992	0.002	0.002	0.000	0.000	0.000	0.000
163	A	231	PRO	0	0.041	0.019	41.567	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	232	GLU	-1	-0.804	-0.917	42.111	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	233	VAL	0	-0.006	0.009	39.840	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.783	-0.849	37.724	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	235	VAL	0	0.010	0.025	39.872	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	236	TRP	0	0.021	0.013	42.280	0.000	0.000	0.000	0.000	0.000	0.000
169	A	237	SER	0	-0.020	-0.023	37.582	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	238	CYS	0	-0.040	-0.026	38.229	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	239	GLY	0	0.049	0.015	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	240	VAL	0	-0.029	-0.013	39.223	0.000	0.000	0.000	0.000	0.000	0.000
173	A	241	ILE	0	-0.012	-0.009	34.758	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	242	LEU	0	-0.017	-0.003	37.699	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	243	TYR	0	-0.021	-0.035	39.896	0.000	0.000	0.000	0.000	0.000	0.000
176	A	244	VAL	0	0.014	0.015	36.006	0.000	0.000	0.000	0.000	0.000	0.000
177	A	245	MET	0	-0.066	-0.031	35.217	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	246	LEU	0	-0.022	0.001	37.637	0.000	0.000	0.000	0.000	0.000	0.000
179	A	247	CYS	0	-0.094	-0.062	41.152	0.002	0.002	0.000	0.000	0.000	0.000
180	A	248	ARG	1	0.838	0.923	35.623	0.070	0.070	0.000	0.000	0.000	0.000
181	A	249	ARG	1	0.893	0.956	39.170	0.042	0.042	0.000	0.000	0.000	0.000
182	A	250	LEU	0	0.022	0.008	37.927	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	251	PRO	0	-0.043	-0.009	41.530	0.002	0.002	0.000	0.000	0.000	0.000
184	A	252	PHE	0	0.030	-0.008	43.599	0.002	0.002	0.000	0.000	0.000	0.000
185	A	253	ASP	-1	-0.782	-0.901	42.738	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	254	ASP	-1	-0.912	-0.938	43.729	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	255	GLU	-1	-0.881	-0.941	41.696	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.030	-0.006	43.715	0.000	0.000	0.000	0.000	0.000	0.000
189	A	257	ILE	0	0.073	0.027	41.236	0.001	0.001	0.000	0.000	0.000	0.000
190	A	258	PRO	0	0.006	0.002	45.079	0.000	0.000	0.000	0.000	0.000	0.000
191	A	259	VAL	0	-0.020	-0.011	48.719	0.001	0.001	0.000	0.000	0.000	0.000
192	A	260	LEU	0	0.029	0.024	42.139	0.000	0.000	0.000	0.000	0.000	0.000
193	A	261	PHE	0	0.025	-0.001	42.497	0.000	0.000	0.000	0.000	0.000	0.000
194	A	262	LYS	1	0.920	0.987	47.608	0.026	0.026	0.000	0.000	0.000	0.000
195	A	263	ASN	0	-0.027	-0.035	48.944	0.002	0.002	0.000	0.000	0.000	0.000
196	A	264	ILE	0	-0.007	0.012	43.859	0.001	0.001	0.000	0.000	0.000	0.000
197	A	265	SER	0	-0.040	-0.038	48.210	0.001	0.001	0.000	0.000	0.000	0.000
198	A	266	ASN	0	-0.113	-0.068	50.879	0.002	0.002	0.000	0.000	0.000	0.000
199	A	267	GLY	0	0.034	0.024	50.423	0.001	0.001	0.000	0.000	0.000	0.000
200	A	268	VAL	0	-0.049	-0.019	51.417	0.000	0.000	0.000	0.000	0.000	0.000
201	A	269	TYR	0	0.063	0.039	47.938	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	270	THR	0	-0.056	-0.039	49.063	0.002	0.002	0.000	0.000	0.000	0.000
203	A	271	LEU	0	0.028	0.035	48.172	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	272	PRO	0	-0.009	-0.004	46.374	0.002	0.002	0.000	0.000	0.000	0.000
205	A	273	LYS	1	0.961	0.964	49.690	0.032	0.032	0.000	0.000	0.000	0.000
206	A	274	PHE	0	0.015	0.013	45.005	0.001	0.001	0.000	0.000	0.000	0.000
207	A	275	LEU	0	-0.025	0.002	45.368	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	276	SER	0	-0.004	-0.029	48.061	0.003	0.003	0.000	0.000	0.000	0.000
209	A	277	PRO	0	0.007	-0.024	50.229	0.000	0.000	0.000	0.000	0.000	0.000
210	A	278	GLY	0	0.012	0.024	49.892	0.001	0.001	0.000	0.000	0.000	0.000
211	A	279	ALA	0	0.045	0.028	45.669	0.000	0.000	0.000	0.000	0.000	0.000
212	A	280	ALA	0	0.012	-0.003	47.192	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	GLY	0	0.007	-0.002	49.508	0.001	0.001	0.000	0.000	0.000	0.000
214	A	282	LEU	0	-0.008	0.010	44.692	0.001	0.001	0.000	0.000	0.000	0.000
215	A	283	ILE	0	0.031	0.008	44.180	0.000	0.000	0.000	0.000	0.000	0.000
216	A	284	LYS	1	0.918	0.960	46.878	0.031	0.031	0.000	0.000	0.000	0.000
217	A	285	ARG	1	0.804	0.874	49.836	0.035	0.035	0.000	0.000	0.000	0.000
218	A	286	MET	0	-0.010	0.018	42.585	0.000	0.000	0.000	0.000	0.000	0.000
219	A	287	LEU	0	-0.035	-0.016	44.020	0.000	0.000	0.000	0.000	0.000	0.000
220	A	288	ILE	0	-0.020	0.007	47.780	0.001	0.001	0.000	0.000	0.000	0.000
221	A	289	VAL	0	0.028	0.006	49.866	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	290	ASN	0	-0.003	-0.006	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	291	PRO	0	0.051	0.021	48.205	0.000	0.000	0.000	0.000	0.000	0.000
224	A	292	LEU	0	-0.029	-0.018	50.044	0.000	0.000	0.000	0.000	0.000	0.000
225	A	293	ASN	0	-0.055	-0.022	52.776	0.001	0.001	0.000	0.000	0.000	0.000
226	A	294	ARG	1	0.705	0.827	45.721	0.034	0.034	0.000	0.000	0.000	0.000
227	A	295	ILE	0	-0.018	0.002	47.125	0.000	0.000	0.000	0.000	0.000	0.000
228	A	296	SER	0	0.053	-0.004	46.602	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	297	ILE	0	0.007	-0.014	40.214	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	298	HIS	1	0.805	0.882	43.637	0.033	0.033	0.000	0.000	0.000	0.000
231	A	299	GLU	-1	-0.834	-0.879	45.367	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	300	ILE	0	-0.008	-0.008	42.786	0.000	0.000	0.000	0.000	0.000	0.000
233	A	301	MET	0	-0.061	-0.026	39.620	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	302	GLN	0	0.014	0.011	44.350	0.000	0.000	0.000	0.000	0.000	0.000
235	A	303	ASP	-1	-0.769	-0.867	47.180	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	304	ASP	-1	-0.868	-0.937	47.788	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	305	TRP	0	-0.048	-0.035	41.725	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	306	PHE	0	0.010	0.005	39.962	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	307	LYS	1	0.867	0.914	43.504	0.032	0.032	0.000	0.000	0.000	0.000
240	A	308	VAL	0	-0.035	0.000	45.380	0.000	0.000	0.000	0.000	0.000	0.000
241	A	309	ASP	-1	-0.852	-0.927	41.655	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	310	LEU	0	-0.031	0.004	39.912	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	311	PRO	0	-0.015	-0.008	36.574	0.002	0.002	0.000	0.000	0.000	0.000
244	A	312	GLU	-1	-0.849	-0.928	39.008	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	313	TYR	0	0.013	-0.022	32.317	0.001	0.001	0.000	0.000	0.000	0.000
246	A	314	LEU	0	-0.035	-0.003	34.020	0.000	0.000	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.009	0.032	37.234	0.000	0.000	0.000	0.000	0.000	0.000
248	A	316	PRO	0	0.018	0.018	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	317	PRO	0	-0.027	-0.032	40.612	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	ASP	-1	-0.804	-0.898	42.933	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	319	LEU	0	-0.025	-0.010	44.536	0.001	0.001	0.000	0.000	0.000	0.000
252	A	320	LYS	1	0.726	0.887	38.208	0.048	0.048	0.000	0.000	0.000	0.000

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