FMO DATABASE

FMODB ID: 3961L

Calculation Name: 5XW3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XW3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2A8

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3242806.315589
FMO2-HF: Nuclear repulsion	3144073.703686
FMO2-HF: Total energy	-98732.611903
FMO2-MP2: Total energy	-99024.371963

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.
-1.891	1.721	1.61	-1.64	-3.583	-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 : -0.006 / q_NPA : -0.015

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	VAL	0	-0.001	0.004	2.255	-2.460	0.088	1.556	-1.300	-2.804	-0.003
4	A	4	TYR	0	0.067	0.033	4.513	0.183	0.300	-0.001	-0.020	-0.096	0.000
5	A	5	ARG	1	0.788	0.884	2.887	0.478	1.425	0.055	-0.320	-0.683	0.001
6	A	6	GLY	0	0.058	0.019	8.981	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.014	-0.002	12.172	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.077	0.052	13.327	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.882	-0.939	9.870	-0.210	-0.210	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.074	-0.032	12.053	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.044	-0.010	15.003	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.032	-0.016	17.835	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.022	-0.028	16.197	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.044	-0.014	17.657	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.022	0.011	19.519	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.012	-0.001	21.119	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.014	-0.003	23.610	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.798	-0.866	25.880	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.059	-0.023	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.003	-0.010	30.687	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.906	0.962	30.871	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.012	-0.018	35.666	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.028	-0.025	38.479	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.010	0.021	36.762	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.006	0.005	40.698	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.872	-0.940	40.708	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.010	-0.015	38.642	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.054	-0.006	38.001	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.833	0.895	28.853	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.002	33.425	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.006	0.000	27.955	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.018	0.015	28.792	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.812	0.892	21.795	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.009	-0.005	24.002	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.679	-0.812	23.852	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.004	0.003	24.678	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.018	-0.022	19.205	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.067	-0.027	19.936	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.020	0.019	17.756	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.032	-0.025	20.288	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.022	-0.002	23.409	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.064	-0.043	25.231	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.068	0.021	25.356	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.908	0.950	26.633	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.758	-0.855	22.428	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.728	0.792	21.928	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.028	0.002	24.444	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.038	0.006	26.328	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.913	0.958	16.230	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.785	-0.866	23.396	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.072	-0.025	25.308	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.017	0.005	23.439	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.776	-0.886	19.596	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.837	-0.900	24.081	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.022	-0.009	27.446	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.013	0.013	22.785	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.949	-0.954	24.512	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.775	0.870	26.761	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.020	-0.015	29.213	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.101	-0.053	30.616	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.046	-0.021	28.099	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.027	-0.025	26.896	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.720	-0.859	20.385	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.041	0.001	24.740	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.038	-0.024	26.234	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.067	-0.048	28.377	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.036	-0.021	27.854	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.005	-0.008	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.778	-0.911	31.376	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.009	-0.001	34.641	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.043	0.023	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.015	0.008	31.734	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.025	0.024	32.225	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.107	-0.070	32.446	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.028	0.018	28.132	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.025	0.024	26.873	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.018	-0.029	21.591	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.034	0.015	22.353	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.010	0.007	22.924	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.004	-0.006	24.232	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.004	-0.003	18.104	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.035	0.012	19.674	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.005	21.007	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.018	-0.005	18.852	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.081	-0.040	16.128	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.732	0.840	18.138	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.881	-0.938	20.197	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.062	-0.014	22.358	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.929	0.959	25.534	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.044	0.022	26.631	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.040	-0.022	29.369	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.005	0.003	31.885	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.055	-0.021	34.558	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.039	0.011	37.585	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.018	0.015	39.876	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.777	-0.871	42.196	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.802	0.877	42.155	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.030	-0.007	38.509	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.004	0.001	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.052	0.034	37.134	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.778	-0.897	34.381	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.870	0.931	28.882	0.049	0.049	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.033	-0.019	32.451	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.964	-0.979	32.706	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.007	-0.003	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.006	0.002	28.038	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.954	0.978	28.549	0.045	0.045	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.045	-0.005	26.562	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.054	-0.032	22.950	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.001	0.008	24.577	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.029	-0.001	26.503	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.042	-0.023	29.122	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.002	0.002	32.556	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.036	-0.018	35.286	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.012	-0.027	38.819	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.007	-0.003	41.815	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.002	-0.004	44.407	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.014	-0.003	46.494	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.848	-0.928	47.717	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.043	-0.018	48.589	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.027	0.036	45.941	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.024	0.006	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.002	-0.015	43.717	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.014	-0.004	45.951	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.001	0.003	40.828	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.020	-0.001	41.100	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.040	-0.006	42.420	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.923	0.965	41.824	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.055	0.015	38.470	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.873	0.928	39.946	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.884	-0.940	41.992	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.004	0.009	38.308	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.022	0.004	36.820	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.136	-0.065	39.038	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.947	-0.973	40.589	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.086	-0.034	34.728	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.003	0.014	35.243	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.003	0.019	28.828	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.041	0.025	32.151	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.065	0.029	30.916	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.035	-0.027	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.021	0.012	32.702	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.049	0.016	35.066	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.040	-0.009	36.702	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.006	-0.006	36.439	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.021	-0.019	33.361	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.050	-0.030	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.846	-0.910	33.419	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.007	-0.011	34.972	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.045	0.031	31.222	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.048	0.023	32.123	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.826	0.896	28.884	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.061	0.033	26.782	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.013	-0.007	26.272	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.046	-0.001	27.816	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.871	0.919	24.763	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.026	-0.014	21.842	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.007	-0.002	23.220	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.050	0.016	25.164	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.027	-0.026	22.898	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.732	-0.817	19.910	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.012	0.000	22.345	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.035	0.020	25.381	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.038	-0.017	19.607	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.012	-0.002	21.504	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.000	-0.005	22.413	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.022	0.001	23.144	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.009	-0.018	26.073	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.984	-0.972	28.882	0.058	0.058	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.040	-0.021	28.310	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.026	0.019	32.507	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.012	0.008	35.692	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.009	0.001	31.090	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.043	0.018	34.679	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.002	0.007	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.052	0.042	35.407	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.026	0.001	36.442	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.051	0.036	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.012	-0.004	36.663	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.033	-0.017	33.928	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.008	0.011	33.678	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.006	-0.035	29.806	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.017	-0.007	32.749	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.025	0.028	33.574	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.028	0.034	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.012	-0.026	29.132	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.007	0.005	31.329	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.023	-0.018	34.169	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.048	0.033	26.049	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	-0.013	29.401	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.818	0.911	32.436	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.935	-0.967	33.069	0.027	0.027	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.808	0.925	27.429	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.032	0.000	32.532	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.031	0.025	35.541	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.932	-0.967	38.778	0.025	0.025	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.094	-0.036	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.789	0.874	37.552	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.031	36.445	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.002	-0.013	38.296	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.034	-0.015	38.728	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.031	-0.024	38.610	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.884	-0.929	40.517	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.002	0.002	41.390	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.832	-0.946	43.598	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.055	-0.006	45.538	0.000	0.000	0.000	0.000	0.000	0.000
207	A	236	PHE	0	-0.020	-0.016	41.403	0.000	0.000	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.854	-0.910	41.386	0.015	0.015	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.844	-0.914	43.168	0.007	0.007	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.033	-0.005	43.254	0.000	0.000	0.000	0.000	0.000	0.000
211	A	240	HIS	0	-0.030	-0.019	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	241	THR	0	-0.001	-0.019	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	242	ILE	0	-0.096	-0.044	42.222	0.000	0.000	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.028	0.015	45.209	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.820	-0.920	43.884	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	245	ARG	1	0.864	0.933	44.156	0.010	0.010	0.000	0.000	0.000	0.000
217	A	246	ASN	0	0.009	-0.019	44.917	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	247	ALA	0	0.034	0.037	40.315	0.000	0.000	0.000	0.000	0.000	0.000
219	A	248	PHE	0	-0.005	-0.008	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.064	-0.033	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.909	0.930	38.931	0.004	0.004	0.000	0.000	0.000	0.000
222	A	251	VAL	0	-0.004	0.010	36.143	0.000	0.000	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.919	0.956	36.876	0.017	0.017	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.855	-0.903	38.664	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.015	0.007	33.340	0.001	0.001	0.000	0.000	0.000	0.000
226	A	255	ALA	0	0.007	0.022	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	256	GLN	0	-0.081	-0.039	34.686	0.000	0.000	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.814	0.898	36.252	0.002	0.002	0.000	0.000	0.000	0.000
229	A	258	GLU	-1	-0.779	-0.900	31.281	0.007	0.007	0.000	0.000	0.000	0.000
230	A	259	GLY	0	-0.022	0.020	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	260	LEU	0	-0.037	-0.022	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.025	-0.017	29.771	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	VAL	0	-0.022	-0.011	29.940	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	263	GLY	0	0.018	0.011	32.057	0.000	0.000	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.042	-0.002	34.386	0.002	0.002	0.000	0.000	0.000	0.000
236	A	265	SER	0	-0.051	-0.040	34.497	0.004	0.004	0.000	0.000	0.000	0.000
237	A	266	SER	0	0.004	-0.022	32.199	0.003	0.003	0.000	0.000	0.000	0.000
238	A	267	GLY	0	-0.014	0.014	34.380	0.003	0.003	0.000	0.000	0.000	0.000
239	A	268	ALA	0	0.002	-0.013	37.522	0.003	0.003	0.000	0.000	0.000	0.000
240	A	269	ALA	0	0.017	0.007	35.195	0.002	0.002	0.000	0.000	0.000	0.000
241	A	270	PHE	0	0.035	0.012	35.190	0.003	0.003	0.000	0.000	0.000	0.000
242	A	271	HIS	0	0.030	0.018	37.219	0.001	0.001	0.000	0.000	0.000	0.000
243	A	272	ALA	0	0.022	0.003	39.656	0.002	0.002	0.000	0.000	0.000	0.000
244	A	273	SER	0	-0.008	-0.021	36.610	0.002	0.002	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.037	-0.016	38.819	0.002	0.002	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.003	0.013	41.061	0.001	0.001	0.000	0.000	0.000	0.000
247	A	276	GLU	-1	-0.776	-0.860	40.421	0.011	0.011	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.004	-0.022	39.373	0.001	0.001	0.000	0.000	0.000	0.000
249	A	278	GLU	-1	-0.963	-0.972	41.266	0.006	0.006	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.802	0.903	44.868	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	280	ALA	0	-0.023	0.003	41.290	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	ALA	0	0.004	0.012	43.386	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	PRO	0	0.012	-0.003	41.189	0.001	0.001	0.000	0.000	0.000	0.000
254	A	283	GLY	0	-0.032	-0.010	37.709	0.000	0.000	0.000	0.000	0.000	0.000
255	A	284	THR	0	-0.063	-0.025	37.194	0.001	0.001	0.000	0.000	0.000	0.000
256	A	285	ASN	0	-0.015	-0.025	31.562	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	286	ILE	0	-0.006	-0.009	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	VAL	0	0.020	0.011	29.292	0.001	0.001	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.027	-0.021	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	289	ILE	0	-0.026	-0.016	28.875	0.000	0.000	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.020	-0.016	29.187	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	291	PRO	0	-0.008	-0.013	28.709	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.727	-0.833	29.261	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	293	SER	0	0.068	0.045	27.728	0.002	0.002	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.054	-0.024	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000

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