FMO DATABASE

FMODB ID: MNMGZ

Calculation Name: 4MY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MY5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DWM1

Base Structure: X-ray

Registration Date: 2023-09-20

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6644864.583885
FMO2-HF: Nuclear repulsion	6493826.707425
FMO2-HF: Total energy	-151037.876461
FMO2-MP2: Total energy	-151481.625739

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.
0.259	1.849	0	-0.598	-0.991	0.002

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 : 0.043 / q_NPA : 0.003

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].	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	LEU	0	0.002	-0.017	3.767	-0.212	1.378	-0.598	-0.991	0.002
4	A	4	SER	0	0.036	0.005	6.131	0.407	0.407	0.000	0.000	0.000
5	A	5	LYS	1	0.831	0.901	5.229	-0.563	-0.563	0.000	0.000	0.000
6	A	6	ARG	1	0.877	0.924	7.534	0.908	0.908	0.000	0.000	0.000
7	A	7	PHE	0	0.035	0.039	9.526	0.006	0.006	0.000	0.000	0.000
8	A	8	ASN	0	0.011	0.005	12.945	0.092	0.092	0.000	0.000	0.000
9	A	9	LYS	1	0.955	0.964	13.608	0.306	0.306	0.000	0.000	0.000
10	A	10	ASN	0	0.018	0.008	18.144	0.022	0.022	0.000	0.000	0.000
11	A	11	LEU	0	-0.014	-0.010	15.960	0.011	0.011	0.000	0.000	0.000
12	A	12	ASN	0	-0.068	-0.028	18.952	0.021	0.021	0.000	0.000	0.000
13	A	13	LYS	1	0.841	0.931	20.136	0.176	0.176	0.000	0.000	0.000
14	A	14	ILE	0	-0.028	-0.011	21.776	0.015	0.015	0.000	0.000	0.000
15	A	15	GLU	-1	-0.829	-0.901	21.376	-0.241	-0.241	0.000	0.000	0.000
16	A	16	VAL	0	-0.084	-0.048	21.793	0.003	0.003	0.000	0.000	0.000
17	A	17	SER	0	0.016	0.009	24.296	0.022	0.022	0.000	0.000	0.000
18	A	18	MET	0	0.101	0.042	28.087	-0.001	-0.001	0.000	0.000	0.000
19	A	19	ILE	0	0.001	0.014	30.311	0.006	0.006	0.000	0.000	0.000
20	A	20	ARG	1	0.842	0.904	25.442	0.186	0.186	0.000	0.000	0.000
21	A	21	GLN	0	0.012	0.002	24.631	0.011	0.011	0.000	0.000	0.000
22	A	22	PHE	0	0.011	0.006	28.284	0.004	0.004	0.000	0.000	0.000
23	A	23	ASP	-1	-0.808	-0.872	30.899	-0.133	-0.133	0.000	0.000	0.000
24	A	24	GLN	0	0.004	0.010	25.607	-0.010	-0.010	0.000	0.000	0.000
25	A	25	SER	0	-0.090	-0.051	29.032	0.008	0.008	0.000	0.000	0.000
26	A	26	ILE	0	-0.014	-0.003	30.844	0.009	0.009	0.000	0.000	0.000
27	A	27	SER	0	-0.019	-0.022	30.248	-0.001	-0.001	0.000	0.000	0.000
28	A	28	ASP	-1	-0.955	-0.955	30.835	-0.102	-0.102	0.000	0.000	0.000
29	A	29	ILE	0	-0.077	-0.051	33.492	0.009	0.009	0.000	0.000	0.000
30	A	30	PRO	0	-0.008	0.012	37.096	-0.005	-0.005	0.000	0.000	0.000
31	A	31	ASP	-1	-0.910	-0.973	38.984	-0.067	-0.067	0.000	0.000	0.000
32	A	32	VAL	0	-0.035	-0.001	37.330	0.003	0.003	0.000	0.000	0.000
33	A	33	LEU	0	0.008	-0.013	40.798	-0.004	-0.004	0.000	0.000	0.000
34	A	34	LYS	1	0.883	0.928	34.472	0.113	0.113	0.000	0.000	0.000
35	A	35	LEU	0	0.018	0.030	40.642	-0.002	-0.002	0.000	0.000	0.000
36	A	36	THR	0	0.008	-0.013	37.294	0.002	0.002	0.000	0.000	0.000
37	A	37	LEU	0	0.012	0.009	38.709	-0.006	-0.006	0.000	0.000	0.000
38	A	38	GLY	0	0.035	0.023	38.416	0.004	0.004	0.000	0.000	0.000
39	A	39	GLU	-1	-0.779	-0.878	38.598	-0.115	-0.115	0.000	0.000	0.000
40	A	40	PRO	0	-0.017	-0.012	41.182	0.002	0.002	0.000	0.000	0.000
41	A	41	ASP	-1	-0.788	-0.861	43.529	-0.079	-0.079	0.000	0.000	0.000
42	A	42	PHE	0	-0.010	0.002	45.161	0.002	0.002	0.000	0.000	0.000
43	A	43	ALA	0	0.006	0.000	46.111	-0.004	-0.004	0.000	0.000	0.000
44	A	44	THR	0	-0.013	-0.017	45.032	0.002	0.002	0.000	0.000	0.000
45	A	45	PRO	0	0.075	0.042	47.493	0.002	0.002	0.000	0.000	0.000
46	A	46	LYS	1	0.950	0.973	50.521	0.059	0.059	0.000	0.000	0.000
47	A	47	HIS	1	0.783	0.851	51.667	0.066	0.066	0.000	0.000	0.000
48	A	48	ILE	0	0.043	0.038	47.210	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.898	0.937	46.218	0.079	0.079	0.000	0.000	0.000
50	A	50	GLU	-1	-0.858	-0.918	48.378	-0.070	-0.070	0.000	0.000	0.000
51	A	51	ALA	0	-0.013	0.002	49.889	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.005	0.003	44.810	-0.001	-0.001	0.000	0.000	0.000
53	A	53	LYS	1	0.816	0.896	46.349	0.071	0.071	0.000	0.000	0.000
54	A	54	ARG	1	0.910	0.941	48.104	0.069	0.069	0.000	0.000	0.000
55	A	55	ALA	0	-0.014	0.000	46.279	0.001	0.001	0.000	0.000	0.000
56	A	56	ILE	0	-0.043	-0.025	42.889	-0.003	-0.003	0.000	0.000	0.000
57	A	57	ASP	-1	-0.935	-0.973	45.546	-0.077	-0.077	0.000	0.000	0.000
58	A	58	ALA	0	-0.065	-0.027	48.672	0.002	0.002	0.000	0.000	0.000
59	A	59	ASP	-1	-0.956	-0.972	42.991	-0.098	-0.098	0.000	0.000	0.000
60	A	60	GLU	-1	-0.919	-0.958	44.716	-0.081	-0.081	0.000	0.000	0.000
61	A	61	SER	0	-0.041	-0.036	40.389	-0.003	-0.003	0.000	0.000	0.000
62	A	62	HIS	0	-0.064	-0.025	40.836	-0.008	-0.008	0.000	0.000	0.000
63	A	63	TYR	0	0.045	0.016	36.100	-0.001	-0.001	0.000	0.000	0.000
64	A	64	THR	0	-0.016	0.004	40.031	0.004	0.004	0.000	0.000	0.000
65	A	65	GLY	0	0.029	0.014	39.607	-0.005	-0.005	0.000	0.000	0.000
66	A	66	MET	0	-0.006	-0.015	36.390	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.033	0.030	38.372	-0.003	-0.003	0.000	0.000	0.000
68	A	68	GLY	0	0.031	0.026	40.819	0.003	0.003	0.000	0.000	0.000
69	A	69	LEU	0	-0.017	-0.021	42.296	0.004	0.004	0.000	0.000	0.000
70	A	70	LEU	0	0.006	0.013	45.859	0.000	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.050	0.023	48.544	0.001	0.001	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	0.006	44.106	0.002	0.002	0.000	0.000	0.000
73	A	73	ARG	1	0.863	0.937	44.297	0.092	0.092	0.000	0.000	0.000
74	A	74	GLN	0	-0.001	-0.010	48.016	0.002	0.002	0.000	0.000	0.000
75	A	75	ALA	0	0.008	0.005	50.609	0.002	0.002	0.000	0.000	0.000
76	A	76	ALA	0	0.008	0.004	47.708	0.001	0.001	0.000	0.000	0.000
77	A	77	SER	0	-0.033	-0.032	49.712	0.002	0.002	0.000	0.000	0.000
78	A	78	ALA	0	0.004	-0.003	51.812	0.002	0.002	0.000	0.000	0.000
79	A	79	PHE	0	-0.009	0.001	51.220	0.002	0.002	0.000	0.000	0.000
80	A	80	VAL	0	-0.002	-0.010	49.411	0.002	0.002	0.000	0.000	0.000
81	A	81	LYS	1	0.845	0.943	52.773	0.057	0.057	0.000	0.000	0.000
82	A	82	GLU	-1	-0.871	-0.921	56.026	-0.054	-0.054	0.000	0.000	0.000
83	A	83	LYS	1	0.772	0.874	54.378	0.064	0.064	0.000	0.000	0.000
84	A	84	TYR	0	-0.049	-0.071	50.772	-0.001	-0.001	0.000	0.000	0.000
85	A	85	HIS	0	0.011	0.021	55.639	0.000	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.008	-0.004	50.640	0.001	0.001	0.000	0.000	0.000
87	A	87	THR	0	-0.033	-0.030	53.714	0.002	0.002	0.000	0.000	0.000
88	A	88	TYR	0	0.071	0.049	47.666	0.000	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.020	-0.031	51.150	0.002	0.002	0.000	0.000	0.000
90	A	90	PRO	0	-0.009	-0.005	49.156	-0.003	-0.003	0.000	0.000	0.000
91	A	91	ASP	-1	-0.872	-0.929	48.074	-0.073	-0.073	0.000	0.000	0.000
92	A	92	ASN	0	-0.036	-0.033	46.026	-0.002	-0.002	0.000	0.000	0.000
93	A	93	GLU	-1	-0.795	-0.880	45.977	-0.073	-0.073	0.000	0.000	0.000
94	A	94	ILE	0	-0.009	0.003	44.897	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.047	-0.016	38.605	-0.001	-0.001	0.000	0.000	0.000
96	A	96	VAL	0	-0.004	-0.004	40.404	0.002	0.002	0.000	0.000	0.000
97	A	97	THR	0	0.012	0.004	34.842	-0.004	-0.004	0.000	0.000	0.000
98	A	98	ILE	0	0.006	0.004	31.010	0.006	0.006	0.000	0.000	0.000
99	A	99	GLY	0	0.025	0.010	35.529	-0.002	-0.002	0.000	0.000	0.000
100	A	100	ALA	0	0.065	0.024	36.654	-0.001	-0.001	0.000	0.000	0.000
101	A	101	THR	0	-0.021	-0.018	33.450	-0.002	-0.002	0.000	0.000	0.000
102	A	102	GLU	-1	-0.742	-0.828	31.528	-0.170	-0.170	0.000	0.000	0.000
103	A	103	ALA	0	0.002	0.004	33.133	-0.003	-0.003	0.000	0.000	0.000
104	A	104	LEU	0	0.040	0.037	34.274	0.001	0.001	0.000	0.000	0.000
105	A	105	SER	0	-0.021	-0.040	30.104	-0.003	-0.003	0.000	0.000	0.000
106	A	106	ALA	0	0.020	0.014	31.128	-0.005	-0.005	0.000	0.000	0.000
107	A	107	SER	0	0.001	-0.027	32.143	0.004	0.004	0.000	0.000	0.000
108	A	108	LEU	0	0.007	0.002	31.806	0.004	0.004	0.000	0.000	0.000
109	A	109	THR	0	-0.055	-0.039	27.746	-0.002	-0.002	0.000	0.000	0.000
110	A	110	ALA	0	-0.082	-0.027	30.381	-0.003	-0.003	0.000	0.000	0.000
111	A	111	ILE	0	-0.028	-0.011	33.150	0.007	0.007	0.000	0.000	0.000
112	A	112	LEU	0	-0.031	0.000	30.576	0.006	0.006	0.000	0.000	0.000
113	A	113	GLU	-1	-0.875	-0.919	29.797	-0.125	-0.125	0.000	0.000	0.000
114	A	114	PRO	0	-0.042	-0.046	25.934	0.004	0.004	0.000	0.000	0.000
115	A	115	GLY	0	-0.008	0.011	27.934	0.002	0.002	0.000	0.000	0.000
116	A	116	ASP	-1	-0.798	-0.872	30.954	-0.111	-0.111	0.000	0.000	0.000
117	A	117	LYS	1	0.830	0.910	32.762	0.087	0.087	0.000	0.000	0.000
118	A	118	VAL	0	0.004	-0.009	34.216	0.001	0.001	0.000	0.000	0.000
119	A	119	LEU	0	0.023	0.024	36.752	-0.001	-0.001	0.000	0.000	0.000
120	A	120	LEU	0	0.004	-0.001	36.810	-0.004	-0.004	0.000	0.000	0.000
121	A	121	PRO	0	-0.015	-0.005	40.214	0.003	0.003	0.000	0.000	0.000
122	A	122	ALA	0	-0.008	0.035	41.090	-0.005	-0.005	0.000	0.000	0.000
123	A	123	PRO	0	-0.065	-0.027	40.746	0.003	0.003	0.000	0.000	0.000
124	A	124	ALA	0	0.059	0.002	36.500	-0.002	-0.002	0.000	0.000	0.000
125	A	125	TYR	0	0.013	0.002	35.169	-0.005	-0.005	0.000	0.000	0.000
126	A	126	PRO	0	-0.011	-0.007	31.421	-0.004	-0.004	0.000	0.000	0.000
127	A	127	GLY	0	-0.048	-0.017	31.324	-0.011	-0.011	0.000	0.000	0.000
128	A	128	TYR	0	-0.040	-0.057	31.517	-0.009	-0.009	0.000	0.000	0.000
129	A	129	GLU	-1	-0.833	-0.913	29.924	-0.138	-0.138	0.000	0.000	0.000
130	A	130	PRO	0	0.007	-0.003	26.244	-0.007	-0.007	0.000	0.000	0.000
131	A	131	VAL	0	-0.007	0.004	26.417	-0.016	-0.016	0.000	0.000	0.000
132	A	132	VAL	0	0.003	0.001	27.760	-0.007	-0.007	0.000	0.000	0.000
133	A	133	ASN	0	0.020	0.002	25.765	0.006	0.006	0.000	0.000	0.000
134	A	134	LEU	0	-0.032	-0.015	21.236	-0.014	-0.014	0.000	0.000	0.000
135	A	135	VAL	0	-0.022	-0.003	23.445	-0.020	-0.020	0.000	0.000	0.000
136	A	136	GLY	0	-0.036	-0.018	25.284	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	0.017	25.996	0.012	0.012	0.000	0.000	0.000
138	A	138	GLU	-1	-0.809	-0.902	29.023	-0.122	-0.122	0.000	0.000	0.000
139	A	139	VAL	0	-0.014	-0.008	31.563	0.006	0.006	0.000	0.000	0.000
140	A	140	VAL	0	-0.030	-0.006	34.267	0.002	0.002	0.000	0.000	0.000
141	A	141	GLU	-1	-0.745	-0.881	37.366	-0.089	-0.089	0.000	0.000	0.000
142	A	142	ILE	0	0.002	-0.003	39.132	0.005	0.005	0.000	0.000	0.000
143	A	143	ASP	-1	-0.779	-0.872	42.955	-0.058	-0.058	0.000	0.000	0.000
144	A	144	THR	0	0.051	0.010	44.430	0.003	0.003	0.000	0.000	0.000
145	A	145	ARG	1	0.831	0.896	44.141	0.057	0.057	0.000	0.000	0.000
146	A	146	SER	0	-0.054	-0.027	48.101	0.001	0.001	0.000	0.000	0.000
147	A	147	ASN	0	-0.045	-0.029	50.904	0.004	0.004	0.000	0.000	0.000
148	A	148	ASP	-1	-0.908	-0.952	50.426	-0.049	-0.049	0.000	0.000	0.000
149	A	149	PHE	0	-0.032	-0.042	43.667	-0.002	-0.002	0.000	0.000	0.000
150	A	150	VAL	0	-0.063	-0.007	47.992	-0.003	-0.003	0.000	0.000	0.000
151	A	151	LEU	0	0.022	0.003	46.673	0.002	0.002	0.000	0.000	0.000
152	A	152	THR	0	-0.007	-0.041	49.797	0.001	0.001	0.000	0.000	0.000
153	A	153	PRO	0	0.017	-0.019	51.265	-0.002	-0.002	0.000	0.000	0.000
154	A	154	GLU	-1	-0.823	-0.897	51.901	-0.045	-0.045	0.000	0.000	0.000
155	A	155	MET	0	-0.033	0.027	48.375	-0.002	-0.002	0.000	0.000	0.000
156	A	156	LEU	0	0.009	0.009	46.266	-0.002	-0.002	0.000	0.000	0.000
157	A	157	GLU	-1	-0.754	-0.859	47.452	-0.052	-0.052	0.000	0.000	0.000
158	A	158	GLU	-1	-0.886	-0.929	47.810	-0.049	-0.049	0.000	0.000	0.000
159	A	159	ALA	0	-0.022	-0.017	43.812	-0.001	-0.001	0.000	0.000	0.000
160	A	160	ILE	0	-0.020	-0.026	43.744	-0.003	-0.003	0.000	0.000	0.000
161	A	161	LEU	0	-0.044	-0.018	44.562	0.000	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.807	0.911	42.554	0.057	0.057	0.000	0.000	0.000
163	A	163	GLU	-1	-0.892	-0.951	38.018	-0.076	-0.076	0.000	0.000	0.000
164	A	164	GLY	0	0.019	0.008	39.603	0.003	0.003	0.000	0.000	0.000
165	A	165	GLU	-1	-0.953	-0.996	40.406	-0.061	-0.061	0.000	0.000	0.000
166	A	166	ALA	0	-0.024	0.001	35.477	-0.003	-0.003	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	-0.003	36.639	-0.008	-0.008	0.000	0.000	0.000
168	A	168	LYS	1	0.786	0.877	34.556	0.117	0.117	0.000	0.000	0.000
169	A	169	ALA	0	-0.018	-0.023	37.490	0.001	0.001	0.000	0.000	0.000
170	A	170	VAL	0	0.016	0.006	39.432	0.001	0.001	0.000	0.000	0.000
171	A	171	ILE	0	-0.019	-0.001	35.698	-0.002	-0.002	0.000	0.000	0.000
172	A	172	LEU	0	0.002	-0.008	40.370	0.004	0.004	0.000	0.000	0.000
173	A	173	ASN	0	-0.007	-0.009	41.668	-0.003	-0.003	0.000	0.000	0.000
174	A	174	TYR	0	-0.009	0.012	43.777	0.005	0.005	0.000	0.000	0.000
175	A	175	PRO	0	0.018	-0.010	47.275	-0.001	-0.001	0.000	0.000	0.000
176	A	176	THR	0	-0.058	-0.018	44.117	-0.002	-0.002	0.000	0.000	0.000
177	A	177	ASN	0	-0.040	0.002	38.525	0.005	0.005	0.000	0.000	0.000
178	A	178	PRO	0	0.005	0.001	40.466	-0.002	-0.002	0.000	0.000	0.000
179	A	179	THR	0	0.022	-0.026	42.397	0.002	0.002	0.000	0.000	0.000
180	A	180	GLY	0	0.031	0.033	46.027	0.003	0.003	0.000	0.000	0.000
181	A	181	VAL	0	0.031	0.015	48.185	0.003	0.003	0.000	0.000	0.000
182	A	182	THR	0	-0.022	-0.013	49.352	-0.003	-0.003	0.000	0.000	0.000
183	A	183	TYR	0	0.022	0.011	48.147	0.002	0.002	0.000	0.000	0.000
184	A	184	SER	0	0.014	-0.008	53.567	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.872	0.877	56.311	0.051	0.051	0.000	0.000	0.000
186	A	186	GLN	0	-0.016	-0.007	57.713	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.048	0.045	54.411	0.001	0.001	0.000	0.000	0.000
188	A	188	ILE	0	0.039	0.031	51.373	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.894	0.944	53.712	0.044	0.044	0.000	0.000	0.000
190	A	190	ASN	0	-0.003	-0.006	55.899	0.000	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.020	0.010	50.126	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.035	0.016	51.336	-0.001	-0.001	0.000	0.000	0.000
193	A	193	GLU	-1	-0.850	-0.913	52.675	-0.047	-0.047	0.000	0.000	0.000
194	A	194	VAL	0	-0.044	-0.004	49.838	0.001	0.001	0.000	0.000	0.000
195	A	195	LEU	0	0.040	0.013	46.289	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.850	0.921	49.208	0.051	0.051	0.000	0.000	0.000
197	A	197	LYS	1	0.698	0.850	51.158	0.052	0.052	0.000	0.000	0.000
198	A	198	TYR	0	-0.013	-0.027	46.187	0.002	0.002	0.000	0.000	0.000
199	A	199	PRO	0	-0.026	0.002	44.150	-0.001	-0.001	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.007	42.164	-0.003	-0.003	0.000	0.000	0.000
201	A	201	PHE	0	0.015	0.003	38.935	0.002	0.002	0.000	0.000	0.000
202	A	202	VAL	0	0.006	0.002	41.765	-0.001	-0.001	0.000	0.000	0.000
203	A	203	ILE	0	0.008	0.004	37.816	-0.001	-0.001	0.000	0.000	0.000
204	A	204	SER	0	-0.005	-0.039	41.142	0.002	0.002	0.000	0.000	0.000
205	A	205	ASP	-1	-0.815	-0.895	39.588	-0.112	-0.112	0.000	0.000	0.000
206	A	206	GLU	-1	-0.663	-0.773	42.348	-0.074	-0.074	0.000	0.000	0.000
207	A	207	VAL	0	-0.043	-0.019	41.320	0.003	0.003	0.000	0.000	0.000
208	A	208	TYR	0	0.029	-0.004	42.075	-0.002	-0.002	0.000	0.000	0.000
209	A	209	ALA	0	0.020	0.035	46.793	0.003	0.003	0.000	0.000	0.000
210	A	210	GLU	-1	-0.769	-0.854	49.908	-0.063	-0.063	0.000	0.000	0.000
211	A	211	LEU	0	-0.111	-0.052	47.845	0.003	0.003	0.000	0.000	0.000
212	A	212	THR	0	0.057	0.027	51.591	-0.001	-0.001	0.000	0.000	0.000
213	A	213	TYR	0	-0.028	-0.047	51.257	0.001	0.001	0.000	0.000	0.000
214	A	214	THR	0	-0.009	-0.008	56.219	0.001	0.001	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	0.001	58.594	0.002	0.002	0.000	0.000	0.000
216	A	216	GLU	-1	-0.928	-0.966	60.229	-0.045	-0.045	0.000	0.000	0.000
217	A	217	SER	0	-0.019	-0.003	57.382	-0.001	-0.001	0.000	0.000	0.000
218	A	218	HIS	0	-0.061	-0.048	49.387	0.002	0.002	0.000	0.000	0.000
219	A	219	VAL	0	-0.023	-0.020	53.611	0.002	0.002	0.000	0.000	0.000
220	A	220	SER	0	0.002	-0.008	48.894	0.000	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.035	-0.007	47.849	0.003	0.003	0.000	0.000	0.000
222	A	222	ALA	0	0.022	0.012	48.727	0.002	0.002	0.000	0.000	0.000
223	A	223	GLU	-1	-0.838	-0.891	50.481	-0.053	-0.053	0.000	0.000	0.000
224	A	224	TYR	0	-0.046	-0.030	53.344	0.003	0.003	0.000	0.000	0.000
225	A	225	LEU	0	-0.046	0.000	48.923	0.002	0.002	0.000	0.000	0.000
226	A	226	PRO	0	0.027	0.031	49.458	-0.004	-0.004	0.000	0.000	0.000
227	A	227	ASP	-1	-0.924	-0.972	48.916	-0.065	-0.065	0.000	0.000	0.000
228	A	228	GLN	0	-0.030	-0.024	45.755	0.001	0.001	0.000	0.000	0.000
229	A	229	THR	0	-0.061	-0.035	44.649	-0.004	-0.004	0.000	0.000	0.000
230	A	230	ILE	0	-0.048	-0.022	39.520	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.002	0.015	42.443	-0.003	-0.003	0.000	0.000	0.000
232	A	232	ILE	0	-0.034	-0.017	38.742	-0.003	-0.003	0.000	0.000	0.000
233	A	233	SER	0	0.034	0.006	41.982	0.004	0.004	0.000	0.000	0.000
234	A	234	GLY	0	0.012	-0.011	41.662	-0.007	-0.007	0.000	0.000	0.000
235	A	235	LEU	0	0.035	0.031	42.982	0.003	0.003	0.000	0.000	0.000
236	A	236	SER	0	-0.099	-0.056	40.438	0.004	0.004	0.000	0.000	0.000
237	A	237	LYS	1	0.842	0.914	40.173	0.110	0.110	0.000	0.000	0.000
238	A	238	SER	0	0.018	-0.008	45.501	0.002	0.002	0.000	0.000	0.000
239	A	239	HIS	0	0.017	0.015	47.296	0.000	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.057	0.024	45.555	0.000	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.055	0.004	43.316	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.000	0.000	40.487	-0.006	-0.006	0.000	0.000	0.000
243	A	243	GLY	0	-0.004	0.004	36.656	0.001	0.001	0.000	0.000	0.000
244	A	244	TRP	0	-0.031	-0.025	36.987	-0.005	-0.005	0.000	0.000	0.000
245	A	245	ARG	1	0.779	0.874	31.682	0.165	0.165	0.000	0.000	0.000
246	A	246	LEU	0	0.007	-0.003	37.641	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.026	-0.009	39.219	0.003	0.003	0.000	0.000	0.000
248	A	248	LEU	0	-0.035	-0.023	40.086	0.000	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.033	0.022	37.252	-0.001	-0.001	0.000	0.000	0.000
250	A	250	PHE	0	-0.007	-0.009	41.910	0.002	0.002	0.000	0.000	0.000
251	A	251	ALA	0	0.049	0.017	43.180	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.088	0.067	45.153	0.000	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.005	-0.010	45.515	-0.004	-0.004	0.000	0.000	0.000
254	A	254	VAL	0	-0.025	-0.016	44.491	-0.004	-0.004	0.000	0.000	0.000
255	A	255	LEU	0	0.031	0.019	41.884	-0.004	-0.004	0.000	0.000	0.000
256	A	256	THR	0	-0.010	-0.008	40.660	-0.008	-0.008	0.000	0.000	0.000
257	A	257	ALA	0	-0.002	-0.009	40.472	-0.006	-0.006	0.000	0.000	0.000
258	A	258	GLN	0	-0.012	-0.002	37.768	-0.005	-0.005	0.000	0.000	0.000
259	A	259	LEU	0	0.018	0.013	36.319	-0.008	-0.008	0.000	0.000	0.000
260	A	260	ILE	0	0.009	0.007	35.595	-0.009	-0.009	0.000	0.000	0.000
261	A	261	LYS	1	0.876	0.938	34.663	0.104	0.104	0.000	0.000	0.000
262	A	262	SER	0	0.019	0.014	31.687	-0.010	-0.010	0.000	0.000	0.000
263	A	263	HIS	0	0.011	-0.020	31.088	-0.005	-0.005	0.000	0.000	0.000
264	A	264	GLN	0	-0.010	-0.025	31.723	-0.004	-0.004	0.000	0.000	0.000
265	A	265	TYR	0	-0.060	-0.018	28.167	0.002	0.002	0.000	0.000	0.000
266	A	266	LEU	0	-0.020	0.006	25.939	-0.020	-0.020	0.000	0.000	0.000
267	A	267	VAL	0	-0.035	-0.011	27.643	-0.011	-0.011	0.000	0.000	0.000
268	A	268	THR	0	-0.025	-0.005	29.660	0.004	0.004	0.000	0.000	0.000
269	A	269	ALA	0	0.033	0.013	31.947	0.004	0.004	0.000	0.000	0.000
270	A	270	ALA	0	0.028	0.010	35.474	-0.004	-0.004	0.000	0.000	0.000
271	A	271	THR	0	0.031	0.013	37.135	0.002	0.002	0.000	0.000	0.000
272	A	272	THR	0	0.050	0.037	38.665	0.003	0.003	0.000	0.000	0.000
273	A	273	SER	0	0.056	0.026	41.936	0.003	0.003	0.000	0.000	0.000
274	A	274	VAL	0	-0.013	-0.007	39.674	0.004	0.004	0.000	0.000	0.000
275	A	275	GLN	0	0.009	-0.016	40.310	0.008	0.008	0.000	0.000	0.000
276	A	276	PHE	0	0.030	0.010	44.158	0.004	0.004	0.000	0.000	0.000
277	A	277	ALA	0	-0.015	-0.009	45.599	0.004	0.004	0.000	0.000	0.000
278	A	278	ALA	0	0.016	0.005	44.949	0.003	0.003	0.000	0.000	0.000
279	A	279	ILE	0	0.030	0.023	47.064	0.003	0.003	0.000	0.000	0.000
280	A	280	GLU	-1	-0.772	-0.822	50.035	-0.064	-0.064	0.000	0.000	0.000
281	A	281	ALA	0	-0.022	-0.021	48.968	0.003	0.003	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.012	47.669	0.002	0.002	0.000	0.000	0.000
283	A	283	THR	0	-0.066	-0.050	51.854	0.003	0.003	0.000	0.000	0.000
284	A	284	ASN	0	-0.030	-0.034	54.849	0.004	0.004	0.000	0.000	0.000
285	A	285	GLY	0	-0.010	-0.014	53.772	0.002	0.002	0.000	0.000	0.000
286	A	286	LYS	1	0.816	0.909	54.104	0.056	0.056	0.000	0.000	0.000
287	A	287	ASP	-1	-0.813	-0.908	55.397	-0.058	-0.058	0.000	0.000	0.000
288	A	288	ASP	-1	-0.794	-0.886	52.612	-0.067	-0.067	0.000	0.000	0.000
289	A	289	ALA	0	0.029	0.015	52.294	-0.001	-0.001	0.000	0.000	0.000
290	A	290	LEU	0	-0.021	-0.006	53.229	0.000	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.006	-0.012	55.536	0.001	0.001	0.000	0.000	0.000
292	A	292	MET	0	-0.040	-0.001	49.243	0.000	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.893	0.948	53.207	0.058	0.058	0.000	0.000	0.000
294	A	294	GLU	-1	-0.812	-0.893	54.472	-0.048	-0.048	0.000	0.000	0.000
295	A	295	GLU	-1	-0.871	-0.926	54.015	-0.052	-0.052	0.000	0.000	0.000
296	A	296	TYR	0	-0.015	-0.032	46.790	-0.001	-0.001	0.000	0.000	0.000
297	A	297	ILE	0	0.004	0.017	52.975	0.000	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.808	0.884	55.897	0.051	0.051	0.000	0.000	0.000
299	A	299	ARG	1	0.712	0.834	48.681	0.069	0.069	0.000	0.000	0.000
300	A	300	ARG	1	0.821	0.891	52.600	0.053	0.053	0.000	0.000	0.000
301	A	301	ASP	-1	-0.791	-0.893	53.566	-0.048	-0.048	0.000	0.000	0.000
302	A	302	TYR	0	-0.035	-0.013	54.478	0.002	0.002	0.000	0.000	0.000
303	A	303	ILE	0	-0.008	-0.022	49.665	0.001	0.001	0.000	0.000	0.000
304	A	304	ILE	0	0.018	0.005	53.581	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.791	-0.866	55.237	-0.039	-0.039	0.000	0.000	0.000
306	A	306	LYS	1	0.791	0.866	54.905	0.042	0.042	0.000	0.000	0.000
307	A	307	MET	0	0.007	0.003	48.872	0.001	0.001	0.000	0.000	0.000
308	A	308	GLU	-1	-0.899	-0.953	53.867	-0.042	-0.042	0.000	0.000	0.000
309	A	309	ALA	0	-0.052	-0.019	56.749	0.002	0.002	0.000	0.000	0.000
310	A	310	MET	0	-0.112	-0.041	52.858	0.001	0.001	0.000	0.000	0.000
311	A	311	LYS	1	0.936	0.951	54.404	0.031	0.031	0.000	0.000	0.000
312	A	312	PHE	0	0.035	0.014	47.563	0.000	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.958	0.984	52.168	0.039	0.039	0.000	0.000	0.000
314	A	314	ILE	0	-0.003	0.007	51.155	-0.003	-0.003	0.000	0.000	0.000
315	A	315	ILE	0	0.006	0.019	47.667	0.002	0.002	0.000	0.000	0.000
316	A	316	LYS	1	0.820	0.893	51.310	0.048	0.048	0.000	0.000	0.000
317	A	317	PRO	0	0.020	0.034	50.409	-0.001	-0.001	0.000	0.000	0.000
318	A	318	ASP	-1	-0.802	-0.903	52.127	-0.049	-0.049	0.000	0.000	0.000
319	A	319	GLY	0	0.022	0.009	50.864	0.000	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.071	-0.016	47.712	0.000	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.027	-0.011	42.389	-0.002	-0.002	0.000	0.000	0.000
322	A	322	TYR	0	-0.019	-0.019	41.067	-0.003	-0.003	0.000	0.000	0.000
323	A	323	ILE	0	0.011	0.010	46.234	0.003	0.003	0.000	0.000	0.000
324	A	324	PHE	0	0.001	0.016	41.473	-0.002	-0.002	0.000	0.000	0.000
325	A	325	ALA	0	0.025	0.010	46.396	0.003	0.003	0.000	0.000	0.000
326	A	326	LYS	1	0.849	0.933	46.882	0.047	0.047	0.000	0.000	0.000
327	A	327	ILE	0	-0.006	0.014	43.638	0.002	0.002	0.000	0.000	0.000
328	A	328	PRO	0	-0.075	-0.020	48.163	0.001	0.001	0.000	0.000	0.000
329	A	329	VAL	0	0.018	0.006	48.148	0.003	0.003	0.000	0.000	0.000
330	A	330	ALA	0	0.002	-0.001	48.363	-0.002	-0.002	0.000	0.000	0.000
331	A	331	GLN	0	0.085	0.024	44.965	-0.001	-0.001	0.000	0.000	0.000
332	A	332	GLY	0	0.012	-0.005	43.695	-0.003	-0.003	0.000	0.000	0.000
333	A	333	GLN	0	-0.082	-0.048	43.839	-0.004	-0.004	0.000	0.000	0.000
334	A	334	ASP	-1	-0.769	-0.850	37.749	-0.063	-0.063	0.000	0.000	0.000
335	A	335	SER	0	-0.015	-0.046	39.830	-0.003	-0.003	0.000	0.000	0.000
336	A	336	PHE	0	-0.023	-0.027	31.019	-0.002	-0.002	0.000	0.000	0.000
337	A	337	LYS	1	0.856	0.908	34.740	0.063	0.063	0.000	0.000	0.000
338	A	338	PHE	0	0.026	0.016	38.254	0.001	0.001	0.000	0.000	0.000
339	A	339	LEU	0	-0.010	-0.013	38.985	0.001	0.001	0.000	0.000	0.000
340	A	340	GLN	0	-0.003	-0.012	32.935	0.002	0.002	0.000	0.000	0.000
341	A	341	ASP	-1	-0.899	-0.946	37.896	-0.053	-0.053	0.000	0.000	0.000
342	A	342	PHE	0	-0.033	-0.006	40.950	0.001	0.001	0.000	0.000	0.000
343	A	343	ALA	0	-0.001	0.003	38.700	0.001	0.001	0.000	0.000	0.000
344	A	344	LYS	1	0.863	0.918	35.612	0.071	0.071	0.000	0.000	0.000
345	A	345	GLU	-1	-0.837	-0.910	40.588	-0.041	-0.041	0.000	0.000	0.000
346	A	346	LYS	1	0.808	0.903	43.880	0.046	0.046	0.000	0.000	0.000
347	A	347	ALA	0	0.041	0.036	41.630	0.000	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.039	-0.023	42.489	-0.001	-0.001	0.000	0.000	0.000
349	A	349	ALA	0	0.003	0.006	38.603	-0.001	-0.001	0.000	0.000	0.000
350	A	350	PHE	0	0.007	-0.003	40.498	0.000	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.021	-0.012	35.991	-0.005	-0.005	0.000	0.000	0.000
352	A	352	PRO	0	0.023	0.032	35.879	0.004	0.004	0.000	0.000	0.000
353	A	353	GLY	0	0.071	0.023	37.961	-0.005	-0.005	0.000	0.000	0.000
354	A	354	VAL	0	-0.017	-0.012	35.294	-0.003	-0.003	0.000	0.000	0.000
355	A	355	ALA	0	-0.058	-0.027	33.951	-0.006	-0.006	0.000	0.000	0.000
356	A	356	PHE	0	-0.043	-0.047	34.823	-0.009	-0.009	0.000	0.000	0.000
357	A	357	GLY	0	0.070	0.045	35.474	0.006	0.006	0.000	0.000	0.000
358	A	358	LYS	1	0.802	0.891	33.108	0.109	0.109	0.000	0.000	0.000
359	A	359	TYR	0	-0.043	-0.036	37.050	0.007	0.007	0.000	0.000	0.000
360	A	360	GLY	0	0.033	0.019	39.492	0.004	0.004	0.000	0.000	0.000
361	A	361	GLU	-1	-0.769	-0.853	38.760	-0.066	-0.066	0.000	0.000	0.000
362	A	362	GLY	0	-0.043	-0.020	41.071	0.003	0.003	0.000	0.000	0.000
363	A	363	TYR	0	0.004	-0.009	43.044	0.004	0.004	0.000	0.000	0.000
364	A	364	LEU	0	-0.019	-0.004	42.109	-0.003	-0.003	0.000	0.000	0.000
365	A	365	ARG	1	0.871	0.956	38.994	0.101	0.101	0.000	0.000	0.000
366	A	366	ILE	0	0.026	0.019	42.115	-0.003	-0.003	0.000	0.000	0.000
367	A	367	SER	0	-0.055	-0.044	42.288	0.001	0.001	0.000	0.000	0.000
368	A	368	TYR	0	0.022	0.001	44.359	0.002	0.002	0.000	0.000	0.000
369	A	369	ALA	0	-0.002	0.013	43.830	0.003	0.003	0.000	0.000	0.000
370	A	370	ALA	0	0.005	-0.008	44.519	-0.004	-0.004	0.000	0.000	0.000
371	A	371	SER	0	0.026	0.013	46.763	0.002	0.002	0.000	0.000	0.000
372	A	372	MET	0	0.041	0.005	49.703	0.001	0.001	0.000	0.000	0.000
373	A	373	GLU	-1	-0.949	-0.965	51.509	-0.055	-0.055	0.000	0.000	0.000
374	A	374	THR	0	0.054	0.014	46.767	0.002	0.002	0.000	0.000	0.000
375	A	375	ILE	0	0.029	0.024	49.003	0.000	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.902	0.954	50.345	0.048	0.048	0.000	0.000	0.000
377	A	377	GLU	-1	-0.738	-0.828	49.639	-0.047	-0.047	0.000	0.000	0.000
378	A	378	ALA	0	-0.001	0.005	47.395	0.001	0.001	0.000	0.000	0.000
379	A	379	MET	0	-0.035	-0.014	48.958	0.001	0.001	0.000	0.000	0.000
380	A	380	LYS	1	0.784	0.879	51.859	0.047	0.047	0.000	0.000	0.000
381	A	381	ARG	1	0.859	0.899	45.981	0.057	0.057	0.000	0.000	0.000
382	A	382	LEU	0	0.023	0.006	47.785	0.001	0.001	0.000	0.000	0.000
383	A	383	LYS	1	0.872	0.930	49.925	0.037	0.037	0.000	0.000	0.000
384	A	384	GLU	-1	-0.810	-0.899	51.564	-0.042	-0.042	0.000	0.000	0.000
385	A	385	PHE	0	-0.042	-0.004	44.810	0.001	0.001	0.000	0.000	0.000
386	A	386	MET	0	-0.012	-0.017	49.964	0.001	0.001	0.000	0.000	0.000
387	A	387	GLU	-1	-0.900	-0.943	51.848	-0.033	-0.033	0.000	0.000	0.000
388	A	388	GLN	0	-0.092	-0.032	47.586	0.002	0.002	0.000	0.000	0.000
389	A	389	TYR	0	-0.057	-0.034	46.894	0.001	0.001	0.000	0.000	0.000
390	A	390	ALA	0	-0.031	-0.012	53.270	0.001	0.001	0.000	0.000	0.000

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