FMO DATABASE

FMODB ID: 6Y9JZ

Calculation Name: 5E3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E3V

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4494314.272268
FMO2-HF: Nuclear repulsion	4369806.041768
FMO2-HF: Total energy	-124508.2305
FMO2-MP2: Total energy	-124877.17101

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.
-5.783	-3.374	0.096	-1.298	-1.206	-0.003

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 : -0.042 / q_NPA : -0.043

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	LEU	0	-0.021	-0.008	3.768	-4.591	-2.711	0.021	-1.127	-0.774	-0.003
4	A	4	SER	0	-0.002	-0.015	5.937	0.841	0.841	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.004	-0.011	8.109	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.061	-0.030	6.886	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.053	-0.065	2.878	-0.824	-0.309	0.076	-0.171	-0.420	0.000
8	A	8	ALA	0	0.017	0.045	5.227	-0.746	-0.732	-0.001	0.000	-0.012	0.000
9	A	9	VAL	0	-0.013	-0.008	7.649	0.186	0.186	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.004	-0.021	9.698	0.271	0.271	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.009	-0.023	12.735	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.021	0.001	14.722	0.045	0.045	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.843	-0.896	12.215	-0.884	-0.884	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.007	0.006	11.321	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.914	0.942	12.068	0.444	0.444	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.045	-0.035	14.587	0.069	0.069	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.087	0.069	14.948	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.833	-0.927	15.704	-0.412	-0.412	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.884	0.955	18.978	0.218	0.218	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.061	0.027	18.808	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.002	-0.008	19.690	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.037	-0.011	20.688	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.048	0.030	21.436	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.880	0.936	15.333	0.544	0.544	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.012	0.010	20.726	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.036	-0.020	23.687	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.040	0.009	22.285	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.011	0.007	18.349	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.852	-0.936	16.506	-0.763	-0.763	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.006	-0.001	19.794	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.018	0.029	21.650	0.048	0.048	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.051	0.014	22.441	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.001	0.002	22.021	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.911	0.968	25.592	0.310	0.310	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.064	-0.069	27.385	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.848	0.944	26.934	0.324	0.324	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.018	0.026	28.720	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.037	0.000	31.443	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.032	0.000	33.561	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.867	-0.953	31.544	-0.224	-0.224	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.027	-0.016	34.236	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.824	0.885	36.262	0.180	0.180	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.071	0.043	39.216	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.080	0.044	37.527	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.049	-0.028	39.962	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.845	0.953	42.542	0.134	0.134	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.095	-0.074	43.998	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.001	0.013	46.745	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.045	0.001	48.781	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.067	-0.032	50.775	0.004	0.004	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.043	-0.001	41.426	0.000	0.000	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.759	-0.853	38.602	-0.161	-0.161	0.000	0.000	0.000	0.000
53	A	69	THR	0	-0.029	-0.012	36.761	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.048	0.015	30.029	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.007	0.009	31.886	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	72	ALA	0	-0.015	-0.003	32.364	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	73	ASN	0	-0.116	-0.061	31.157	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	74	PHE	0	0.038	0.035	25.346	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.057	-0.048	23.846	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	76	GLU	-1	-0.818	-0.932	17.738	-0.633	-0.633	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.947	-0.962	20.704	-0.329	-0.329	0.000	0.000	0.000	0.000
62	A	78	ASP	-1	-0.767	-0.893	22.372	-0.268	-0.268	0.000	0.000	0.000	0.000
63	A	79	ALA	0	-0.001	0.002	21.271	0.007	0.007	0.000	0.000	0.000	0.000
64	A	80	ALA	0	-0.010	0.003	18.531	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	81	ARG	1	0.808	0.883	19.725	0.235	0.235	0.000	0.000	0.000	0.000
66	A	82	ILE	0	0.020	-0.001	22.639	0.010	0.010	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.932	0.970	16.268	0.740	0.740	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.080	-0.051	17.686	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	85	ILE	0	-0.097	-0.030	19.713	0.020	0.020	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.849	-0.907	21.106	-0.398	-0.398	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.826	0.884	14.445	0.601	0.601	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.059	-0.017	20.740	0.019	0.019	0.000	0.000	0.000	0.000
73	A	89	THR	0	0.004	0.003	23.436	0.022	0.022	0.000	0.000	0.000	0.000
74	A	90	ASN	0	-0.004	-0.018	26.083	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	91	HIS	0	-0.051	-0.034	28.203	0.023	0.023	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.926	-0.942	24.499	-0.312	-0.312	0.000	0.000	0.000	0.000
77	A	93	VAL	0	0.034	0.027	25.988	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.847	0.900	28.512	0.195	0.195	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.045	0.015	25.297	0.013	0.013	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.013	-0.007	27.218	0.003	0.003	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.846	-0.904	28.856	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	98	TYR	0	0.003	-0.011	28.276	0.017	0.017	0.000	0.000	0.000	0.000
83	A	99	PHE	0	0.062	0.036	27.333	0.008	0.008	0.000	0.000	0.000	0.000
84	A	100	LEU	0	0.011	0.005	29.390	0.011	0.011	0.000	0.000	0.000	0.000
85	A	101	LYS	1	0.859	0.953	32.571	0.147	0.147	0.000	0.000	0.000	0.000
86	A	102	GLU	-1	-0.771	-0.862	28.350	-0.207	-0.207	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.757	0.893	28.881	0.233	0.233	0.000	0.000	0.000	0.000
88	A	104	VAL	0	-0.027	-0.017	33.564	0.005	0.005	0.000	0.000	0.000	0.000
89	A	105	ALA	0	-0.038	-0.009	36.304	0.011	0.011	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.030	0.014	42.037	0.002	0.002	0.000	0.000	0.000	0.000
91	A	117	ILE	0	-0.017	-0.005	42.735	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	118	HIS	0	0.030	-0.010	41.062	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	119	PHE	0	-0.003	0.003	37.454	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.009	0.004	41.239	0.003	0.003	0.000	0.000	0.000	0.000
95	A	121	CYS	0	-0.025	-0.023	36.254	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.014	-0.003	37.436	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	SER	0	0.028	-0.004	35.003	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	124	GLU	-1	-0.891	-0.940	34.523	-0.191	-0.191	0.000	0.000	0.000	0.000
99	A	125	ASP	-1	-0.812	-0.895	36.697	-0.154	-0.154	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.010	-0.012	35.348	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	127	ASN	0	0.015	0.012	31.281	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	128	ASN	0	0.038	0.024	33.566	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	129	LEU	0	0.011	0.011	35.031	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	130	SER	0	0.001	0.003	31.013	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	131	HIS	0	0.001	-0.028	30.267	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	132	ALA	0	0.067	0.041	31.928	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.032	0.029	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	134	MET	0	-0.030	0.004	27.792	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.012	-0.006	30.077	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.841	0.910	31.836	0.187	0.187	0.000	0.000	0.000	0.000
111	A	137	THR	0	-0.054	-0.039	31.093	0.009	0.009	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.019	-0.013	28.935	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	ARG	1	0.812	0.911	30.402	0.165	0.165	0.000	0.000	0.000	0.000
114	A	140	ASP	-1	-0.779	-0.880	33.575	-0.160	-0.160	0.000	0.000	0.000	0.000
115	A	141	GLU	-1	-0.850	-0.942	32.122	-0.187	-0.187	0.000	0.000	0.000	0.000
116	A	142	VAL	0	-0.070	-0.029	26.977	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	143	ILE	0	0.002	0.011	29.963	0.010	0.010	0.000	0.000	0.000	0.000
118	A	144	LEU	0	0.020	0.019	31.482	0.010	0.010	0.000	0.000	0.000	0.000
119	A	145	PRO	0	0.024	0.007	32.655	0.010	0.010	0.000	0.000	0.000	0.000
120	A	146	TYR	0	-0.010	-0.009	25.827	0.015	0.015	0.000	0.000	0.000	0.000
121	A	147	TRP	0	0.007	0.002	31.945	0.016	0.016	0.000	0.000	0.000	0.000
122	A	148	ARG	1	0.786	0.870	34.838	0.127	0.127	0.000	0.000	0.000	0.000
123	A	149	GLN	0	-0.052	-0.011	31.278	0.013	0.013	0.000	0.000	0.000	0.000
124	A	150	VAL	0	0.037	0.001	32.364	0.009	0.009	0.000	0.000	0.000	0.000
125	A	151	ILE	0	-0.016	-0.010	35.235	0.008	0.008	0.000	0.000	0.000	0.000
126	A	152	ASN	0	-0.045	-0.039	38.724	0.009	0.009	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.081	0.051	36.328	0.006	0.006	0.000	0.000	0.000	0.000
128	A	154	VAL	0	-0.012	-0.007	37.537	0.005	0.005	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.849	0.921	39.911	0.100	0.100	0.000	0.000	0.000	0.000
130	A	156	ASP	-1	-0.891	-0.928	40.899	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	157	LEU	0	-0.024	-0.011	38.299	0.005	0.005	0.000	0.000	0.000	0.000
132	A	158	ALA	0	-0.001	0.004	41.983	0.004	0.004	0.000	0.000	0.000	0.000
133	A	159	THR	0	-0.104	-0.062	44.929	0.005	0.005	0.000	0.000	0.000	0.000
134	A	160	GLN	0	-0.003	-0.007	43.287	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	TYR	0	-0.006	-0.013	41.190	0.002	0.002	0.000	0.000	0.000	0.000
136	A	162	ARG	1	0.930	0.972	46.812	0.061	0.061	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.909	-0.952	50.186	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	164	ILE	0	-0.026	0.003	46.697	0.003	0.003	0.000	0.000	0.000	0.000
139	A	165	PRO	0	-0.008	0.011	49.633	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	166	LEU	0	-0.012	-0.029	46.099	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	LEU	0	0.006	-0.002	47.260	0.002	0.002	0.000	0.000	0.000	0.000
142	A	168	SER	0	0.015	0.025	49.531	0.002	0.002	0.000	0.000	0.000	0.000
143	A	169	ARG	1	0.938	0.946	51.975	0.031	0.031	0.000	0.000	0.000	0.000
144	A	170	THR	0	-0.048	-0.015	52.708	0.002	0.002	0.000	0.000	0.000	0.000
145	A	171	HIS	0	0.055	0.030	55.025	0.000	0.000	0.000	0.000	0.000	0.000
146	A	172	GLY	0	0.027	0.018	58.404	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	GLN	0	-0.008	-0.025	55.021	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	PRO	0	-0.031	0.007	56.287	0.000	0.000	0.000	0.000	0.000	0.000
149	A	175	ALA	0	0.037	0.031	52.998	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.011	-0.022	51.397	0.000	0.000	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.015	0.033	52.506	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	178	SER	0	0.011	-0.014	50.616	0.000	0.000	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.006	-0.015	50.654	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.027	0.020	42.830	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.114	0.047	46.054	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.856	0.930	46.974	0.052	0.052	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.865	-0.924	45.441	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	184	MET	0	0.039	0.030	41.771	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	185	ALA	0	-0.005	-0.004	43.505	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	186	ASN	0	-0.050	-0.031	45.624	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	187	VAL	0	0.052	0.032	39.543	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	188	ALA	0	0.070	0.041	41.434	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	189	TYR	0	-0.029	-0.015	42.484	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.802	0.873	40.962	0.098	0.098	0.000	0.000	0.000	0.000
165	A	191	MET	0	0.015	0.013	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	192	GLU	-1	-0.806	-0.873	40.260	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	193	ARG	1	0.864	0.942	42.838	0.091	0.091	0.000	0.000	0.000	0.000
168	A	194	GLN	0	0.043	0.008	38.574	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	195	PHE	0	0.034	0.026	37.709	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	196	ARG	1	0.915	0.954	40.192	0.095	0.095	0.000	0.000	0.000	0.000
171	A	197	GLN	0	-0.019	0.012	41.450	0.003	0.003	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.098	0.048	34.585	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	199	ASN	0	-0.021	-0.026	38.683	0.002	0.002	0.000	0.000	0.000	0.000
174	A	200	GLN	0	-0.095	-0.057	40.488	0.006	0.006	0.000	0.000	0.000	0.000
175	A	201	VAL	0	-0.035	-0.008	38.257	0.002	0.002	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.893	-0.926	40.663	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	203	ILE	0	-0.040	-0.018	35.822	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.015	-0.007	39.622	0.002	0.002	0.000	0.000	0.000	0.000
179	A	205	GLY	0	0.061	0.036	40.007	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	206	LYS	1	0.837	0.959	41.867	0.122	0.122	0.000	0.000	0.000	0.000
181	A	207	ILE	0	0.018	0.010	42.629	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	208	ASN	0	-0.055	-0.039	44.638	0.007	0.007	0.000	0.000	0.000	0.000
183	A	209	GLY	0	0.063	0.034	45.052	0.004	0.004	0.000	0.000	0.000	0.000
184	A	210	ALA	0	-0.024	-0.015	45.907	0.005	0.005	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.029	-0.021	47.942	0.004	0.004	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.014	0.009	49.685	0.003	0.003	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.035	-0.033	49.156	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	214	TYR	0	0.049	0.007	40.224	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	ASN	0	-0.009	0.000	42.185	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	216	ALA	0	0.024	0.024	46.301	0.004	0.004	0.000	0.000	0.000	0.000
191	A	217	HIS	0	0.021	0.005	45.702	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	ILE	0	0.034	0.007	46.309	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	ALA	0	-0.005	0.019	48.689	0.002	0.002	0.000	0.000	0.000	0.000
194	A	220	ALA	0	0.012	0.004	49.701	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	TYR	0	-0.046	-0.043	48.756	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	PRO	0	-0.049	-0.020	52.471	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.931	-0.973	54.742	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	224	VAL	0	-0.021	-0.004	51.336	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASP	-1	-0.901	-0.935	54.646	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	226	TRP	0	0.037	-0.006	46.650	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	227	HIS	0	-0.068	-0.006	50.252	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	228	GLN	0	0.041	-0.006	50.745	0.004	0.004	0.000	0.000	0.000	0.000
203	A	229	PHE	0	0.024	0.023	45.301	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	230	SER	0	-0.029	-0.044	46.635	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	231	GLU	-1	-0.919	-0.954	46.338	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.858	-0.921	47.436	-0.099	-0.099	0.000	0.000	0.000	0.000
207	A	233	PHE	0	-0.046	-0.006	39.536	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	234	VAL	0	0.028	0.012	42.202	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	235	THR	0	0.021	0.009	42.378	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	236	SER	0	-0.099	-0.038	43.395	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.071	-0.039	37.961	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	238	GLY	0	-0.064	-0.044	39.235	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.096	-0.032	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	240	GLN	0	-0.023	-0.028	41.281	0.010	0.010	0.000	0.000	0.000	0.000
215	A	241	TRP	0	-0.006	-0.033	43.565	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	242	ASN	0	-0.001	-0.048	45.729	0.006	0.006	0.000	0.000	0.000	0.000
217	A	243	PRO	0	0.061	0.002	47.280	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	244	TYR	0	0.072	0.014	49.057	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.166	-0.103	49.731	0.004	0.004	0.000	0.000	0.000	0.000
220	A	246	THR	0	0.036	0.117	45.575	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	247	GLN	0	0.042	0.010	45.168	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	248	ILE	0	-0.040	-0.018	42.865	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	249	GLU	-1	-0.824	-0.897	39.204	-0.149	-0.149	0.000	0.000	0.000	0.000
224	A	250	PRO	0	-0.031	-0.027	39.136	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	251	HIS	0	-0.029	-0.002	31.896	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.836	-0.944	33.971	-0.224	-0.224	0.000	0.000	0.000	0.000
227	A	253	TYR	0	0.089	0.051	34.733	0.004	0.004	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.072	-0.024	30.698	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	255	ALA	0	0.063	0.031	33.817	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	256	GLU	-1	-0.906	-0.936	35.208	-0.147	-0.147	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.008	-0.022	33.729	0.005	0.005	0.000	0.000	0.000	0.000
232	A	258	PHE	0	-0.039	-0.028	28.012	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	259	ASP	-1	-0.873	-0.949	33.029	-0.172	-0.172	0.000	0.000	0.000	0.000
234	A	260	CYS	0	-0.126	-0.045	35.739	0.015	0.015	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.035	-0.004	30.182	0.005	0.005	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.011	0.031	32.187	0.004	0.004	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.944	0.972	33.259	0.152	0.152	0.000	0.000	0.000	0.000
238	A	264	PHE	0	-0.029	-0.018	33.185	0.010	0.010	0.000	0.000	0.000	0.000
239	A	265	ASN	0	0.016	-0.001	29.072	0.011	0.011	0.000	0.000	0.000	0.000
240	A	266	THR	0	-0.032	-0.022	32.807	0.002	0.002	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.065	-0.035	34.934	0.010	0.010	0.000	0.000	0.000	0.000
242	A	268	LEU	0	-0.001	-0.001	31.276	0.007	0.007	0.000	0.000	0.000	0.000
243	A	269	ILE	0	0.015	0.026	30.963	0.005	0.005	0.000	0.000	0.000	0.000
244	A	270	ASP	-1	-0.840	-0.902	33.554	-0.093	-0.093	0.000	0.000	0.000	0.000
245	A	271	PHE	0	0.022	-0.003	35.128	0.007	0.007	0.000	0.000	0.000	0.000
246	A	272	ASP	-1	-0.790	-0.887	31.479	-0.138	-0.138	0.000	0.000	0.000	0.000
247	A	273	ARG	1	0.779	0.880	34.311	0.122	0.122	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.910	-0.933	36.218	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	275	VAL	0	0.003	-0.006	35.889	0.008	0.008	0.000	0.000	0.000	0.000
250	A	276	TRP	0	-0.055	-0.019	32.078	0.014	0.014	0.000	0.000	0.000	0.000
251	A	277	GLY	0	0.083	0.039	35.675	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	278	TYR	0	-0.018	-0.014	38.864	0.008	0.008	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.079	-0.056	35.274	0.006	0.006	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.006	0.011	38.048	0.003	0.003	0.000	0.000	0.000	0.000
255	A	281	LEU	0	-0.012	0.001	39.235	0.005	0.005	0.000	0.000	0.000	0.000
256	A	282	ASN	0	-0.066	-0.051	41.411	0.006	0.006	0.000	0.000	0.000	0.000
257	A	283	HIS	0	-0.041	-0.005	36.328	0.006	0.006	0.000	0.000	0.000	0.000
258	A	284	PHE	0	0.010	0.004	41.551	0.002	0.002	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.852	0.929	44.418	0.029	0.029	0.000	0.000	0.000	0.000
260	A	286	GLN	0	0.057	0.044	41.396	0.001	0.001	0.000	0.000	0.000	0.000
261	A	302	VAL	0	0.037	0.017	34.281	0.001	0.001	0.000	0.000	0.000	0.000
262	A	303	ASN	0	-0.017	-0.040	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	304	PRO	0	0.034	0.037	31.258	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	305	ILE	0	0.074	0.037	24.743	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	306	ASP	-1	-0.852	-0.924	26.624	-0.121	-0.121	0.000	0.000	0.000	0.000
266	A	307	PHE	0	0.020	0.002	27.880	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	308	GLU	-1	-0.870	-0.923	27.864	-0.102	-0.102	0.000	0.000	0.000	0.000
268	A	309	ASN	0	-0.044	-0.023	23.323	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	310	SER	0	-0.052	-0.030	25.354	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	311	GLU	-1	-0.829	-0.913	27.427	-0.141	-0.141	0.000	0.000	0.000	0.000
271	A	312	GLY	0	0.010	-0.016	24.777	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	313	ASN	0	-0.064	-0.056	21.181	-0.044	-0.044	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.040	0.044	24.068	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	315	GLY	0	0.024	0.024	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	316	LEU	0	-0.014	-0.004	20.609	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	317	SER	0	-0.009	-0.043	24.581	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	318	ASN	0	0.005	-0.003	25.808	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	319	ALA	0	-0.012	0.018	25.337	0.004	0.004	0.000	0.000	0.000	0.000
279	A	320	VAL	0	-0.022	-0.013	22.020	0.000	0.000	0.000	0.000	0.000	0.000
280	A	321	LEU	0	-0.009	0.002	25.313	0.000	0.000	0.000	0.000	0.000	0.000
281	A	322	HIS	0	0.002	-0.004	28.108	0.010	0.010	0.000	0.000	0.000	0.000
282	A	323	HIS	0	0.036	0.018	25.034	0.019	0.019	0.000	0.000	0.000	0.000
283	A	324	LEU	0	-0.094	-0.062	24.259	0.007	0.007	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.034	0.021	28.278	0.005	0.005	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.056	-0.022	31.581	0.010	0.010	0.000	0.000	0.000	0.000
286	A	327	LYS	1	0.826	0.923	27.818	0.265	0.265	0.000	0.000	0.000	0.000
287	A	328	LEU	0	0.044	0.032	31.503	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	338	THR	0	0.008	-0.012	29.318	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	339	ASP	-1	-0.807	-0.902	28.665	-0.272	-0.272	0.000	0.000	0.000	0.000
290	A	340	SER	0	0.052	0.034	24.209	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	341	THR	0	0.003	-0.015	21.795	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	342	VAL	0	0.041	0.017	23.170	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	343	LEU	0	-0.011	-0.002	25.241	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	344	ARG	1	0.885	0.934	19.091	0.522	0.522	0.000	0.000	0.000	0.000
295	A	345	ASN	0	-0.073	-0.040	19.371	-0.093	-0.093	0.000	0.000	0.000	0.000
296	A	346	LEU	0	0.043	0.032	21.947	0.017	0.017	0.000	0.000	0.000	0.000
297	A	347	GLY	0	0.024	0.001	22.661	0.022	0.022	0.000	0.000	0.000	0.000
298	A	348	VAL	0	0.026	0.025	18.716	0.007	0.007	0.000	0.000	0.000	0.000
299	A	349	GLY	0	0.042	0.018	21.218	0.015	0.015	0.000	0.000	0.000	0.000
300	A	350	ILE	0	0.028	0.018	24.335	0.025	0.025	0.000	0.000	0.000	0.000
301	A	351	GLY	0	0.008	-0.009	21.166	0.017	0.017	0.000	0.000	0.000	0.000
302	A	352	TYR	0	-0.028	-0.021	17.971	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	353	ALA	0	0.036	0.027	22.821	0.021	0.021	0.000	0.000	0.000	0.000
304	A	354	LEU	0	0.000	0.010	23.925	0.019	0.019	0.000	0.000	0.000	0.000
305	A	355	ILE	0	-0.022	0.009	19.737	0.019	0.019	0.000	0.000	0.000	0.000
306	A	356	ALA	0	0.022	0.023	23.345	0.024	0.024	0.000	0.000	0.000	0.000
307	A	357	TYR	0	0.029	0.005	26.366	0.018	0.018	0.000	0.000	0.000	0.000
308	A	358	GLN	0	-0.014	-0.013	22.388	0.008	0.008	0.000	0.000	0.000	0.000
309	A	359	SER	0	-0.088	-0.057	24.712	0.014	0.014	0.000	0.000	0.000	0.000
310	A	360	THR	0	-0.009	-0.018	26.881	0.010	0.010	0.000	0.000	0.000	0.000
311	A	361	LEU	0	-0.066	-0.039	29.940	0.010	0.010	0.000	0.000	0.000	0.000
312	A	362	LYS	1	0.803	0.909	24.711	0.140	0.140	0.000	0.000	0.000	0.000
313	A	363	GLY	0	-0.015	-0.007	29.752	0.014	0.014	0.000	0.000	0.000	0.000
314	A	364	VAL	0	0.050	0.028	31.836	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	365	SER	0	0.007	0.022	33.248	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.816	0.901	30.135	0.093	0.093	0.000	0.000	0.000	0.000

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