FMO DATABASE

FMODB ID: MN5RZ

Calculation Name: 2EEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS7

Base Structure: X-ray

Registration Date: 2023-09-24

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4702256.968534
FMO2-HF: Nuclear repulsion	4576669.640032
FMO2-HF: Total energy	-125587.328502
FMO2-MP2: Total energy	-125956.507081

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.
-30.876	-26.906	32.184	-13.12	-23.034	-0.085

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 : -0.017 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	-0.045	-0.041	2.628	-2.209	1.863	0.918	-1.964	-3.026	-0.006
4	A	4	GLY	0	0.031	0.021	4.606	-0.464	-0.398	-0.001	-0.013	-0.052	0.000
5	A	5	VAL	0	-0.027	-0.030	7.967	0.435	0.435	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.023	0.010	11.119	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.923	0.966	14.077	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.797	-0.891	17.167	0.321	0.321	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.015	0.008	19.452	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.849	0.940	22.035	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.055	0.010	24.154	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.046	-0.036	27.412	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.809	-0.856	21.739	0.193	0.193	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.017	-0.008	23.599	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.760	0.852	20.495	-0.223	-0.223	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.017	0.018	15.860	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.012	-0.007	13.256	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.041	0.023	9.608	0.093	0.093	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.034	0.030	13.834	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.038	0.026	14.567	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.037	0.014	14.708	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.019	-0.001	12.924	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.017	-0.004	10.222	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.789	-0.859	10.189	-0.360	-0.360	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.087	-0.038	11.126	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.002	0.002	5.127	0.076	0.076	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.064	0.036	6.585	-0.339	-0.339	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.764	0.868	8.230	0.243	0.243	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.825	0.904	6.813	0.135	0.135	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.007	0.001	6.039	0.258	0.258	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.014	0.018	1.936	-7.143	-12.401	13.897	-4.550	-4.089	-0.026
32	A	32	THR	0	-0.029	-0.018	3.697	1.258	1.755	0.003	-0.113	-0.387	0.000
33	A	33	VAL	0	0.005	-0.005	5.662	-0.529	-0.529	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.034	0.016	8.036	0.228	0.228	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.038	-0.025	10.018	0.232	0.232	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.853	-0.906	12.947	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.901	0.939	15.542	0.322	0.322	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.045	0.005	18.897	0.027	0.027	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.031	-0.015	16.596	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.009	-0.007	18.522	0.044	0.044	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.917	-0.949	19.954	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.015	0.005	23.037	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.013	-0.030	21.920	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.027	-0.022	24.070	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.074	-0.021	19.205	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.031	21.311	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.722	-0.869	19.516	-0.171	-0.171	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.006	-0.003	19.637	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.871	-0.921	20.157	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.024	-0.016	14.842	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.020	0.016	15.532	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.873	0.938	16.521	0.108	0.108	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.041	-0.009	14.421	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.000	-0.001	12.554	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.043	-0.016	11.371	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.903	-0.937	9.530	-1.364	-1.364	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.032	13.374	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.008	0.003	12.429	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.035	-0.028	15.616	0.073	0.073	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.837	0.906	15.178	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.827	-0.933	14.637	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.842	-0.924	12.955	-0.469	-0.469	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.031	0.028	10.575	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.029	-0.016	9.746	0.157	0.157	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.000	-0.006	9.955	0.122	0.122	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.056	-0.014	4.915	-0.204	-0.204	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.820	-0.915	2.516	-14.430	-9.941	4.846	-3.978	-5.356	-0.048
68	A	68	MET	0	-0.019	0.008	2.858	-0.895	-0.283	2.779	-0.772	-2.620	0.011
69	A	69	VAL	0	-0.014	0.007	5.014	-1.417	-1.381	0.001	-0.010	-0.027	0.000
70	A	70	VAL	0	0.008	0.001	7.366	0.164	0.164	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.896	0.937	9.806	-0.611	-0.611	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.067	-0.022	13.544	0.062	0.062	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.788	0.878	16.807	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.737	-0.840	17.381	0.280	0.280	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.004	-0.006	16.061	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.027	0.011	18.734	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.050	0.002	21.508	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.935	-0.961	22.787	0.039	0.039	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.833	-0.926	17.681	0.190	0.190	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.042	-0.029	18.067	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.016	0.003	18.816	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.011	-0.008	14.036	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.054	-0.013	14.077	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.879	0.938	8.790	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.814	-0.908	12.550	0.147	0.147	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.051	-0.018	9.324	0.051	0.051	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.071	-0.015	7.473	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.010	-0.002	3.977	-0.361	-0.060	0.013	-0.060	-0.254	0.000
89	A	89	LEU	0	-0.023	0.004	7.173	0.438	0.438	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.001	-0.007	8.546	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.030	-0.007	10.440	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.090	-0.047	14.021	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.008	-0.018	14.715	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.063	-0.034	18.763	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.069	0.028	18.261	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.025	-0.012	22.340	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.045	-0.020	25.297	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.848	-0.922	24.126	0.159	0.159	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.874	0.938	24.689	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.004	0.001	25.476	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.000	0.005	18.903	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.007	-0.015	21.156	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.820	-0.906	21.146	0.126	0.126	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.035	0.002	21.542	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.009	0.022	15.034	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.051	-0.018	17.700	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.870	0.912	19.675	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.007	-0.009	16.793	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.035	-0.014	16.266	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.013	0.006	11.798	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.009	-0.011	8.496	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.023	-0.008	10.066	0.246	0.246	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.020	-0.022	8.236	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.022	0.004	12.100	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.044	-0.046	12.196	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.822	-0.934	16.095	0.388	0.388	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.006	-0.001	17.379	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.037	0.048	13.778	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.113	-0.066	16.780	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.004	0.003	19.186	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.019	-0.006	21.214	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.889	-0.920	23.970	0.200	0.200	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.015	0.003	24.826	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.068	-0.042	24.132	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.049	0.032	21.126	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.035	0.006	18.200	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.003	0.016	14.253	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.016	0.017	18.782	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.008	-0.002	22.020	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.049	0.026	20.575	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.018	-0.002	22.100	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.028	-0.008	24.921	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.899	-0.947	26.944	0.140	0.140	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.033	-0.019	26.433	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.040	0.028	28.984	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.023	0.010	30.792	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.817	0.887	31.286	-0.123	-0.123	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.008	0.008	31.626	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.005	0.019	34.509	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.014	0.007	36.900	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.009	0.011	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.007	-0.009	35.820	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	-0.002	38.996	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.011	-0.017	41.868	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.013	0.023	39.220	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.006	-0.012	39.960	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.019	0.020	44.681	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.863	-0.917	45.088	0.035	0.035	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.938	0.955	48.814	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.039	-0.020	48.996	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.815	0.905	43.474	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.014	-0.002	47.581	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.056	0.046	49.192	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.850	0.907	49.874	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.079	-0.022	51.445	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.036	-0.011	50.769	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.023	0.018	48.503	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.016	-0.015	44.224	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.058	0.037	48.520	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.051	-0.005	50.087	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.004	-0.011	52.838	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.017	0.007	55.394	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.003	0.009	58.028	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.066	-0.033	56.988	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.002	-0.011	56.524	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.001	0.021	51.297	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.009	-0.001	49.558	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.003	-0.004	50.053	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.008	-0.004	43.274	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.008	-0.008	45.520	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.035	-0.013	39.543	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.002	0.002	41.413	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.046	0.017	38.201	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.008	38.352	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.026	0.017	34.089	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.034	0.019	28.661	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.040	0.026	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.070	0.034	33.210	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.024	-0.028	34.801	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.044	-0.038	30.892	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.043	0.038	34.797	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.028	0.004	37.210	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.910	0.966	34.434	-0.102	-0.102	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.007	0.004	36.067	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.037	0.020	39.345	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.017	-0.009	42.337	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.039	-0.014	42.283	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.089	-0.047	42.070	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.005	0.001	44.702	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.006	0.013	46.221	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.011	0.006	47.995	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.024	-0.019	43.241	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.002	0.010	46.634	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.006	-0.004	39.599	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.002	-0.001	43.546	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.795	-0.897	39.203	0.103	0.103	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.032	0.012	41.368	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.037	-0.013	38.798	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.072	0.026	41.741	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.999	0.994	40.608	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.859	0.932	35.158	-0.110	-0.110	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.036	0.014	40.029	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.028	0.011	43.247	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.025	0.021	35.899	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.050	-0.037	38.226	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.867	-0.925	41.599	0.059	0.059	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.908	-0.943	42.719	0.066	0.066	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.131	-0.063	38.351	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.064	-0.041	39.448	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.015	0.002	44.062	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.114	0.051	47.216	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.799	0.897	43.642	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.038	-0.004	43.653	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.028	0.019	46.958	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.010	-0.007	44.584	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.001	-0.009	46.632	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.028	0.008	46.589	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.024	0.021	44.286	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.022	-0.013	46.305	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.798	-0.912	49.356	0.055	0.055	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.026	-0.012	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.005	-0.016	50.103	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.035	0.035	45.731	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.878	0.929	49.116	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.938	0.969	52.165	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.005	-0.020	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.002	-0.016	47.502	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.041	-0.004	50.012	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.004	0.002	53.014	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.031	0.005	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.854	-0.926	49.666	0.042	0.042	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.017	0.000	42.325	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.002	0.017	43.940	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.002	-0.016	38.392	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.001	0.006	39.218	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.008	-0.004	35.605	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.008	-0.020	35.168	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.003	0.027	32.402	0.006	0.006	0.000	0.000	0.000	0.000
239	A	246	LYS	1	0.989	0.981	39.129	-0.092	-0.092	0.000	0.000	0.000	0.000
240	A	247	LEU	0	0.000	-0.007	40.031	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	248	VAL	0	0.044	0.007	44.150	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.035	-0.031	46.213	0.002	0.002	0.000	0.000	0.000	0.000
243	A	250	ARG	1	0.980	0.992	48.694	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.824	-0.906	50.229	0.048	0.048	0.000	0.000	0.000	0.000
245	A	252	MET	0	-0.034	-0.015	49.480	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.010	0.003	47.489	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	254	SER	0	-0.007	0.007	51.108	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	LEU	0	-0.061	-0.035	53.989	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	256	MET	0	-0.056	-0.001	47.423	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.839	0.926	52.677	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.897	-0.955	53.131	0.034	0.034	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.006	-0.020	51.846	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.007	0.005	49.508	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	VAL	0	0.004	0.002	43.863	0.000	0.000	0.000	0.000	0.000	0.000
255	A	262	ILE	0	0.002	-0.002	42.088	0.001	0.001	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.008	-0.004	37.350	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	ASP	-1	-0.890	-0.947	37.364	0.100	0.100	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.046	-0.033	31.949	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.053	-0.010	32.398	0.009	0.009	0.000	0.000	0.000	0.000
260	A	286	TYR	0	0.033	0.023	41.607	0.000	0.000	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.035	-0.028	45.709	0.002	0.002	0.000	0.000	0.000	0.000
262	A	288	VAL	0	-0.030	-0.012	47.511	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	289	ASP	-1	-0.853	-0.932	50.210	0.045	0.045	0.000	0.000	0.000	0.000
264	A	290	GLY	0	0.005	-0.002	52.958	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	291	VAL	0	-0.013	0.006	47.819	0.000	0.000	0.000	0.000	0.000	0.000
266	A	292	VAL	0	0.002	-0.009	45.130	0.001	0.001	0.000	0.000	0.000	0.000
267	A	293	HIS	0	-0.028	-0.017	43.157	0.004	0.004	0.000	0.000	0.000	0.000
268	A	294	TYR	0	0.014	-0.003	34.959	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.026	0.011	37.563	0.005	0.005	0.000	0.000	0.000	0.000
270	A	296	VAL	0	-0.053	-0.029	33.670	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	297	ALA	0	0.020	-0.009	30.200	0.004	0.004	0.000	0.000	0.000	0.000
272	A	298	ASN	0	0.029	0.018	25.347	0.007	0.007	0.000	0.000	0.000	0.000
273	A	299	MET	0	0.060	0.047	29.072	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	300	PRO	0	0.004	-0.004	26.057	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	301	GLY	0	0.012	0.013	26.700	0.000	0.000	0.000	0.000	0.000	0.000
276	A	302	ALA	0	-0.013	0.003	27.726	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	303	VAL	0	-0.045	-0.023	28.495	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	304	PRO	0	0.047	0.040	24.744	0.014	0.014	0.000	0.000	0.000	0.000
279	A	305	ARG	1	0.939	0.963	23.953	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	306	THR	0	0.010	-0.010	23.862	0.009	0.009	0.000	0.000	0.000	0.000
281	A	307	SER	0	-0.006	-0.017	23.706	0.017	0.017	0.000	0.000	0.000	0.000
282	A	308	THR	0	0.041	0.025	18.872	0.031	0.031	0.000	0.000	0.000	0.000
283	A	309	PHE	0	-0.005	0.024	19.349	0.036	0.036	0.000	0.000	0.000	0.000
284	A	310	ALA	0	-0.021	0.000	20.393	0.022	0.022	0.000	0.000	0.000	0.000
285	A	311	LEU	0	-0.019	-0.010	17.045	0.014	0.014	0.000	0.000	0.000	0.000
286	A	312	THR	0	-0.016	-0.045	15.295	0.035	0.035	0.000	0.000	0.000	0.000
287	A	313	ASN	0	-0.040	-0.017	15.708	0.033	0.033	0.000	0.000	0.000	0.000
288	A	314	GLN	0	-0.042	-0.018	17.509	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	315	THR	0	0.051	0.018	12.661	0.012	0.012	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.017	0.027	10.471	0.179	0.179	0.000	0.000	0.000	0.000
291	A	317	PRO	0	-0.001	-0.009	10.881	0.151	0.151	0.000	0.000	0.000	0.000
292	A	318	TYR	0	0.018	0.006	10.280	0.023	0.023	0.000	0.000	0.000	0.000
293	A	319	VAL	0	0.009	0.014	6.787	0.294	0.294	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.015	-0.019	6.190	0.962	1.058	-0.001	-0.001	-0.094	0.000
295	A	321	LYS	1	0.851	0.916	6.651	-0.542	-0.542	0.000	0.000	0.000	0.000
296	A	322	LEU	0	0.001	0.014	3.906	-0.615	-0.321	0.001	-0.049	-0.247	0.000
297	A	323	ALA	0	0.007	-0.021	2.570	-3.117	-3.176	7.606	-3.779	-3.767	-0.002
298	A	324	GLU	-1	-0.891	-0.922	2.730	-1.593	-2.746	0.878	2.277	-2.002	-0.017
299	A	325	LYS	1	0.756	0.856	4.877	-0.677	-0.544	-0.001	-0.003	-0.128	0.000
300	A	326	GLY	0	0.071	0.041	2.241	-0.614	-0.261	1.226	-0.763	-0.817	0.003
301	A	327	LEU	0	0.008	-0.032	3.217	1.154	0.645	0.019	0.658	-0.168	0.000
302	A	328	ASP	-1	-0.855	-0.914	6.374	0.199	0.199	0.000	0.000	0.000	0.000
303	A	329	ALA	0	-0.020	-0.008	6.628	0.033	0.033	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.040	-0.033	7.818	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	331	LEU	0	-0.069	-0.030	10.566	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	332	GLU	-1	-0.844	-0.895	11.431	0.316	0.316	0.000	0.000	0.000	0.000
307	A	333	ASP	-1	-0.850	-0.931	12.528	0.483	0.483	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.000	-0.004	14.260	0.025	0.025	0.000	0.000	0.000	0.000
309	A	335	ALA	0	-0.015	-0.009	16.545	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	336	LEU	0	0.012	0.001	8.669	0.017	0.017	0.000	0.000	0.000	0.000
311	A	337	LEU	0	0.036	0.021	12.971	0.043	0.043	0.000	0.000	0.000	0.000
312	A	338	LYS	1	0.826	0.933	14.026	-0.294	-0.294	0.000	0.000	0.000	0.000
313	A	339	GLY	0	0.048	0.010	13.931	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	340	LEU	0	-0.057	-0.004	10.911	0.039	0.039	0.000	0.000	0.000	0.000
315	A	341	ASN	0	0.014	0.006	13.884	-0.077	-0.077	0.000	0.000	0.000	0.000
316	A	342	THR	0	0.017	0.001	14.861	-0.057	-0.057	0.000	0.000	0.000	0.000
317	A	343	HIS	0	0.059	0.029	11.101	0.135	0.135	0.000	0.000	0.000	0.000
318	A	344	LYS	1	0.905	0.964	12.257	-0.140	-0.140	0.000	0.000	0.000	0.000
319	A	345	GLY	0	0.038	0.025	15.620	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	346	ARG	1	0.830	0.924	17.722	-0.158	-0.158	0.000	0.000	0.000	0.000
321	A	347	LEU	0	0.050	0.025	18.032	0.036	0.036	0.000	0.000	0.000	0.000
322	A	348	THR	0	0.004	-0.022	15.874	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	349	HIS	0	0.043	0.024	18.633	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	350	PRO	0	0.005	0.009	20.536	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	351	GLY	0	0.041	0.023	24.231	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	352	VAL	0	0.000	-0.008	21.399	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	353	ALA	0	-0.019	-0.014	24.076	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.966	-0.981	25.675	0.123	0.123	0.000	0.000	0.000	0.000
329	A	355	ALA	0	-0.023	-0.002	27.721	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	356	PHE	0	-0.062	-0.034	24.900	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.018	0.022	29.179	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	358	LEU	0	-0.069	-0.040	25.212	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	359	PRO	0	0.000	-0.025	25.276	0.003	0.003	0.000	0.000	0.000	0.000
334	A	360	TYR	0	0.002	0.016	21.161	0.003	0.003	0.000	0.000	0.000	0.000
335	A	361	THR	0	-0.060	-0.031	20.050	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	362	PRO	0	0.039	0.025	19.834	0.028	0.028	0.000	0.000	0.000	0.000
337	A	363	PRO	0	0.020	0.019	15.334	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.802	-0.899	15.445	0.224	0.224	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.949	-0.977	16.384	0.134	0.134	0.000	0.000	0.000	0.000
340	A	366	ALA	0	-0.016	-0.019	16.406	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	367	LEU	0	-0.037	-0.018	9.896	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	368	ARG	1	0.777	0.883	13.203	-0.219	-0.219	0.000	0.000	0.000	0.000
343	A	369	GLY	0	-0.008	0.006	15.373	-0.013	-0.013	0.000	0.000	0.000	0.000

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