FMO DATABASE

FMODB ID: V5ZK1

Calculation Name: 1WLG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLG

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J1

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3219249.778152
FMO2-HF: Nuclear repulsion	3111255.412
FMO2-HF: Total energy	-107994.366152
FMO2-MP2: Total energy	-108309.734052

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:71:GLY)

Summations of interaction energy for fragment #1(A:71:GLY)

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.
-25.854	-20.569	5.163	-5.493	-4.952	-0.049

Interaction energy analysis for fragmet #1(A:71:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.023

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	73	ASP	-1	-0.885	-0.960	3.823	-0.144	1.336	-0.012	-0.725	-0.743	0.004
4	A	74	VAL	0	-0.027	-0.009	6.749	0.169	0.169	0.000	0.000	0.000	0.000
5	A	75	ALA	0	-0.002	-0.004	10.036	0.270	0.270	0.000	0.000	0.000	0.000
6	A	76	ILE	0	-0.041	-0.001	12.034	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	77	SER	0	-0.038	-0.022	15.758	0.055	0.055	0.000	0.000	0.000	0.000
8	A	78	GLN	0	0.004	0.000	18.819	0.056	0.056	0.000	0.000	0.000	0.000
9	A	79	ASN	0	0.011	-0.015	20.434	0.020	0.020	0.000	0.000	0.000	0.000
10	A	80	GLY	0	0.050	0.035	20.581	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	81	PHE	0	-0.114	-0.039	17.979	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	82	PHE	0	0.087	0.027	12.479	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	83	ARG	1	0.969	0.981	15.823	0.084	0.084	0.000	0.000	0.000	0.000
14	A	84	LEU	0	-0.025	-0.001	12.532	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	85	VAL	0	0.022	0.013	15.938	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	86	ASP	-1	-0.772	-0.889	16.255	0.270	0.270	0.000	0.000	0.000	0.000
17	A	87	SER	0	-0.001	-0.014	18.016	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	88	ASN	0	-0.039	-0.020	19.299	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	89	GLY	0	-0.037	-0.004	21.131	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	90	SER	0	-0.038	-0.010	22.238	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	91	VAL	0	-0.055	-0.025	20.485	0.014	0.014	0.000	0.000	0.000	0.000
22	A	92	PHE	0	-0.032	-0.009	17.948	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	93	TYR	0	0.006	-0.002	18.036	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	94	SER	0	0.007	-0.036	14.364	0.022	0.022	0.000	0.000	0.000	0.000
25	A	95	ARG	1	0.933	0.974	15.333	0.124	0.124	0.000	0.000	0.000	0.000
26	A	96	ASN	0	-0.002	0.007	11.187	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	97	GLY	0	0.039	0.013	9.687	0.071	0.071	0.000	0.000	0.000	0.000
28	A	98	GLN	0	-0.048	-0.011	5.957	-0.246	-0.246	0.000	0.000	0.000	0.000
29	A	99	PHE	0	-0.005	-0.002	4.622	0.620	0.720	-0.001	-0.024	-0.074	0.000
30	A	100	LYS	1	0.978	0.989	2.593	-8.046	-6.512	1.787	-1.759	-1.562	-0.013
31	A	101	LEU	0	0.007	0.016	3.683	-1.559	-1.509	0.008	-0.003	-0.054	0.000
32	A	102	ASP	-1	-0.856	-0.939	6.335	1.587	1.587	0.000	0.000	0.000	0.000
33	A	103	GLU	-1	-0.939	-0.983	9.188	0.738	0.738	0.000	0.000	0.000	0.000
34	A	104	ASN	0	-0.045	-0.006	12.389	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	105	ARG	1	0.820	0.918	9.624	-0.503	-0.503	0.000	0.000	0.000	0.000
36	A	106	ASN	0	0.020	0.012	11.322	-0.190	-0.190	0.000	0.000	0.000	0.000
37	A	107	LEU	0	0.007	0.009	6.267	0.246	0.246	0.000	0.000	0.000	0.000
38	A	108	VAL	0	0.019	0.013	7.291	-0.199	-0.199	0.000	0.000	0.000	0.000
39	A	109	ASN	0	0.045	0.018	6.857	0.334	0.334	0.000	0.000	0.000	0.000
40	A	110	MET	0	-0.024	-0.033	8.951	0.169	0.169	0.000	0.000	0.000	0.000
41	A	111	GLN	0	0.009	-0.010	9.821	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	112	GLY	0	0.011	0.021	11.215	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	113	MET	0	-0.070	-0.012	12.232	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	114	GLN	0	0.031	0.008	11.563	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	115	LEU	0	0.016	0.003	9.934	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	116	THR	0	-0.079	-0.046	12.659	0.010	0.010	0.000	0.000	0.000	0.000
47	A	117	GLY	0	0.026	-0.017	15.993	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	118	TYR	0	-0.026	0.002	17.867	0.039	0.039	0.000	0.000	0.000	0.000
49	A	119	PRO	0	0.049	0.023	19.270	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	120	ALA	0	0.023	0.028	19.848	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	121	THR	0	-0.053	-0.033	21.476	0.031	0.031	0.000	0.000	0.000	0.000
52	A	122	GLY	0	0.033	0.017	24.825	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	123	THR	0	-0.052	-0.003	25.704	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	124	PRO	0	0.031	-0.020	25.430	0.011	0.011	0.000	0.000	0.000	0.000
55	A	125	PRO	0	0.011	0.013	21.565	0.007	0.007	0.000	0.000	0.000	0.000
56	A	126	THR	0	-0.053	-0.022	23.471	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	127	ILE	0	0.037	0.022	19.418	0.014	0.014	0.000	0.000	0.000	0.000
58	A	128	GLN	0	0.021	0.017	23.514	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	129	GLN	0	0.040	-0.008	26.060	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	130	GLY	0	-0.048	-0.020	28.313	0.006	0.006	0.000	0.000	0.000	0.000
61	A	131	ALA	0	-0.031	0.000	24.295	0.014	0.014	0.000	0.000	0.000	0.000
62	A	132	ASN	0	0.012	-0.002	25.057	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	133	PRO	0	-0.046	-0.016	20.483	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	134	ALA	0	0.025	0.005	19.702	0.029	0.029	0.000	0.000	0.000	0.000
65	A	135	PRO	0	0.013	0.003	15.469	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	136	ILE	0	0.003	0.015	12.066	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	137	THR	0	-0.011	-0.011	13.257	0.089	0.089	0.000	0.000	0.000	0.000
68	A	138	ILE	0	0.003	0.006	8.476	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	139	PRO	0	0.039	0.014	11.774	0.112	0.112	0.000	0.000	0.000	0.000
70	A	140	ASN	0	-0.012	-0.014	13.094	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	141	THR	0	-0.024	-0.008	14.453	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	142	LEU	0	-0.009	0.004	17.771	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	143	MET	0	-0.039	0.021	19.728	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	144	ALA	0	0.002	-0.010	21.162	0.009	0.009	0.000	0.000	0.000	0.000
75	A	145	ALA	0	0.028	0.021	24.903	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	146	LYS	1	0.896	0.968	27.510	0.135	0.135	0.000	0.000	0.000	0.000
77	A	147	SER	0	-0.003	-0.006	29.838	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	148	THR	0	0.013	-0.008	33.534	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	149	THR	0	0.017	0.004	35.333	0.004	0.004	0.000	0.000	0.000	0.000
80	A	150	THR	0	-0.098	-0.045	36.696	0.001	0.001	0.000	0.000	0.000	0.000
81	A	151	ALA	0	0.059	0.007	37.418	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	152	SER	0	-0.045	-0.010	39.411	0.003	0.003	0.000	0.000	0.000	0.000
83	A	153	MET	0	0.008	0.002	41.116	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	154	GLN	0	-0.012	0.017	43.669	0.000	0.000	0.000	0.000	0.000	0.000
85	A	155	ILE	0	-0.026	-0.035	45.529	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	156	ASN	0	0.003	0.011	48.442	0.001	0.001	0.000	0.000	0.000	0.000
87	A	157	LEU	0	0.005	-0.010	51.316	0.001	0.001	0.000	0.000	0.000	0.000
88	A	158	ASN	0	0.029	0.001	54.410	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	159	SER	0	-0.004	-0.009	57.567	0.003	0.003	0.000	0.000	0.000	0.000
90	A	160	THR	0	-0.062	-0.043	60.731	0.002	0.002	0.000	0.000	0.000	0.000
91	A	161	ASP	-1	-0.785	-0.868	58.253	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	162	PRO	0	0.002	0.017	61.053	0.001	0.001	0.000	0.000	0.000	0.000
93	A	163	VAL	0	0.024	0.012	61.914	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	164	PRO	0	-0.035	-0.012	60.039	0.001	0.001	0.000	0.000	0.000	0.000
95	A	165	SER	0	0.001	0.002	63.034	0.001	0.001	0.000	0.000	0.000	0.000
96	A	166	LYS	1	0.940	0.980	62.545	0.028	0.028	0.000	0.000	0.000	0.000
97	A	167	THR	0	-0.002	0.035	62.934	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	168	PRO	0	-0.036	-0.058	61.507	0.001	0.001	0.000	0.000	0.000	0.000
99	A	169	PHE	0	0.021	0.012	53.064	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	170	SER	0	0.017	0.002	56.715	0.001	0.001	0.000	0.000	0.000	0.000
101	A	171	VAL	0	0.003	-0.002	51.005	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	172	SER	0	-0.056	-0.034	52.837	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	173	ASP	-1	-0.885	-0.937	54.829	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	174	ALA	0	-0.004	-0.002	55.059	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	175	ASP	-1	-0.903	-0.946	56.313	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	176	SER	0	-0.028	-0.015	57.780	0.000	0.000	0.000	0.000	0.000	0.000
107	A	177	TYR	0	-0.062	-0.048	52.280	0.000	0.000	0.000	0.000	0.000	0.000
108	A	178	ASN	0	-0.007	-0.010	56.180	0.001	0.001	0.000	0.000	0.000	0.000
109	A	179	LYS	1	0.880	0.946	48.718	0.063	0.063	0.000	0.000	0.000	0.000
110	A	180	LYS	1	0.959	0.995	46.582	0.054	0.054	0.000	0.000	0.000	0.000
111	A	181	GLY	0	-0.016	-0.020	45.623	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	182	THR	0	-0.035	-0.022	40.475	0.004	0.004	0.000	0.000	0.000	0.000
113	A	183	VAL	0	-0.020	-0.006	38.115	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	184	THR	0	-0.002	0.001	34.508	0.005	0.005	0.000	0.000	0.000	0.000
115	A	185	VAL	0	-0.063	-0.021	35.526	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	186	TYR	0	0.029	0.009	31.264	0.002	0.002	0.000	0.000	0.000	0.000
117	A	187	ASP	-1	-0.710	-0.827	34.093	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	188	SER	0	-0.014	-0.042	32.167	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	189	GLN	0	0.006	0.007	30.866	0.000	0.000	0.000	0.000	0.000	0.000
120	A	190	GLY	0	-0.017	-0.008	29.633	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	191	ASN	0	-0.072	-0.027	30.637	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	192	ALA	0	0.020	0.001	33.159	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	193	HIS	1	0.733	0.823	34.667	0.056	0.056	0.000	0.000	0.000	0.000
124	A	194	ASP	-1	-0.845	-0.908	37.831	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	195	MET	0	-0.037	0.013	39.984	0.007	0.007	0.000	0.000	0.000	0.000
126	A	196	ASN	0	0.021	0.009	42.611	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	197	VAL	0	0.000	-0.006	44.952	0.003	0.003	0.000	0.000	0.000	0.000
128	A	198	TYR	0	-0.009	-0.016	47.725	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	PHE	0	0.002	0.002	48.474	0.001	0.001	0.000	0.000	0.000	0.000
130	A	200	VAL	0	0.038	0.007	53.656	0.000	0.000	0.000	0.000	0.000	0.000
131	A	201	LYS	1	0.868	0.957	57.406	0.043	0.043	0.000	0.000	0.000	0.000
132	A	202	THR	0	-0.028	-0.029	59.879	0.001	0.001	0.000	0.000	0.000	0.000
133	A	203	LYS	1	0.953	0.973	62.577	0.037	0.037	0.000	0.000	0.000	0.000
134	A	204	ASP	-1	-0.892	-0.944	63.098	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	205	ASN	0	-0.026	0.004	60.889	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	206	GLU	-1	-0.898	-0.950	59.552	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	207	TRP	0	-0.006	-0.019	55.869	0.001	0.001	0.000	0.000	0.000	0.000
138	A	208	ALA	0	-0.011	0.006	56.211	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	209	VAL	0	0.011	0.007	50.101	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	210	TYR	0	0.009	0.008	52.255	0.002	0.002	0.000	0.000	0.000	0.000
141	A	211	THR	0	0.039	0.014	46.989	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	212	HIS	0	0.016	0.000	47.124	0.002	0.002	0.000	0.000	0.000	0.000
143	A	213	ASP	-1	-0.685	-0.838	42.011	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	214	SER	0	-0.111	-0.071	42.719	0.004	0.004	0.000	0.000	0.000	0.000
145	A	215	SER	0	0.033	0.022	39.720	0.000	0.000	0.000	0.000	0.000	0.000
146	A	216	ASP	-1	-0.823	-0.911	41.595	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	217	PRO	0	-0.030	-0.022	43.871	0.000	0.000	0.000	0.000	0.000	0.000
148	A	218	ALA	0	-0.036	-0.010	46.679	0.002	0.002	0.000	0.000	0.000	0.000
149	A	219	ALA	0	-0.002	0.016	46.932	0.001	0.001	0.000	0.000	0.000	0.000
150	A	220	THR	0	-0.028	-0.020	48.921	0.001	0.001	0.000	0.000	0.000	0.000
151	A	221	ALA	0	0.003	-0.003	51.736	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	222	PRO	0	-0.006	0.011	51.600	0.001	0.001	0.000	0.000	0.000	0.000
153	A	223	THR	0	-0.006	-0.015	53.964	0.000	0.000	0.000	0.000	0.000	0.000
154	A	224	THR	0	-0.015	-0.009	55.780	0.001	0.001	0.000	0.000	0.000	0.000
155	A	225	ALA	0	-0.050	-0.014	54.967	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	226	SER	0	-0.018	-0.022	49.959	0.002	0.002	0.000	0.000	0.000	0.000
157	A	227	THR	0	-0.027	-0.036	51.212	0.000	0.000	0.000	0.000	0.000	0.000
158	A	228	THR	0	-0.011	-0.012	53.850	0.002	0.002	0.000	0.000	0.000	0.000
159	A	229	LEU	0	-0.053	-0.008	51.275	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	230	LYS	1	0.952	0.991	55.422	0.042	0.042	0.000	0.000	0.000	0.000
161	A	231	PHE	0	-0.013	-0.009	53.395	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	232	ASN	0	0.084	0.038	58.497	0.001	0.001	0.000	0.000	0.000	0.000
163	A	233	GLU	-1	-0.915	-0.974	61.028	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	234	ASN	0	-0.062	-0.020	59.666	0.001	0.001	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.009	0.021	58.065	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	236	ILE	0	-0.004	-0.008	54.364	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	237	LEU	0	-0.049	-0.018	50.815	0.003	0.003	0.000	0.000	0.000	0.000
168	A	238	GLU	-1	-0.944	-0.966	54.605	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	239	SER	0	-0.033	-0.034	55.445	0.001	0.001	0.000	0.000	0.000	0.000
170	A	240	GLY	0	0.068	0.033	54.172	0.000	0.000	0.000	0.000	0.000	0.000
171	A	241	GLY	0	0.010	0.014	50.723	0.000	0.000	0.000	0.000	0.000	0.000
172	A	242	THR	0	-0.039	-0.016	46.481	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	243	VAL	0	0.010	0.013	47.462	0.003	0.003	0.000	0.000	0.000	0.000
174	A	244	ASN	0	-0.009	-0.002	45.656	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	245	ILE	0	-0.007	-0.001	44.122	0.003	0.003	0.000	0.000	0.000	0.000
176	A	246	THR	0	-0.019	-0.013	43.741	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	247	THR	0	-0.078	-0.047	39.750	0.000	0.000	0.000	0.000	0.000	0.000
178	A	248	GLY	0	0.033	0.020	43.038	0.003	0.003	0.000	0.000	0.000	0.000
179	A	249	THR	0	-0.088	-0.038	40.923	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	250	ILE	0	0.074	0.028	36.985	0.001	0.001	0.000	0.000	0.000	0.000
181	A	251	ASN	0	-0.030	-0.016	35.413	0.003	0.003	0.000	0.000	0.000	0.000
182	A	252	GLY	0	-0.004	0.000	37.715	0.002	0.002	0.000	0.000	0.000	0.000
183	A	253	ALA	0	-0.027	0.011	35.933	0.002	0.002	0.000	0.000	0.000	0.000
184	A	254	THR	0	-0.023	-0.029	37.436	0.000	0.000	0.000	0.000	0.000	0.000
185	A	255	ALA	0	0.016	0.009	38.142	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	256	ALA	0	0.003	0.010	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	257	THR	0	-0.021	-0.016	39.107	0.004	0.004	0.000	0.000	0.000	0.000
188	A	258	PHE	0	-0.041	-0.020	39.315	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	259	SER	0	0.013	0.021	41.217	0.004	0.004	0.000	0.000	0.000	0.000
190	A	260	LEU	0	0.013	0.005	42.006	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	261	SER	0	-0.025	-0.014	43.419	0.004	0.004	0.000	0.000	0.000	0.000
192	A	262	PHE	0	0.052	0.006	44.711	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	263	LEU	0	0.020	0.000	44.224	0.001	0.001	0.000	0.000	0.000	0.000
194	A	264	ASN	0	-0.014	-0.012	44.356	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	265	SER	0	-0.002	0.007	48.051	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	266	MET	0	-0.050	-0.025	49.765	0.001	0.001	0.000	0.000	0.000	0.000
197	A	267	GLN	0	-0.029	-0.015	53.091	0.001	0.001	0.000	0.000	0.000	0.000
198	A	268	GLN	0	0.021	0.000	53.374	0.001	0.001	0.000	0.000	0.000	0.000
199	A	269	ASN	0	0.047	0.007	57.069	0.002	0.002	0.000	0.000	0.000	0.000
200	A	270	THR	0	-0.026	-0.016	59.234	0.002	0.002	0.000	0.000	0.000	0.000
201	A	271	GLY	0	0.042	0.033	56.003	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	272	ALA	0	-0.010	0.002	53.684	0.002	0.002	0.000	0.000	0.000	0.000
203	A	273	ASN	0	0.011	-0.006	52.697	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	274	ASN	0	-0.048	-0.035	46.936	0.000	0.000	0.000	0.000	0.000	0.000
205	A	275	ILE	0	0.008	0.010	43.523	0.000	0.000	0.000	0.000	0.000	0.000
206	A	276	VAL	0	-0.029	-0.003	43.547	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	277	ALA	0	0.030	0.012	40.188	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	278	THR	0	-0.021	-0.009	38.849	0.005	0.005	0.000	0.000	0.000	0.000
209	A	279	ASN	0	0.021	0.009	34.378	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	280	GLN	0	0.050	0.022	32.005	0.019	0.019	0.000	0.000	0.000	0.000
211	A	281	ASN	0	-0.002	0.009	32.472	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	282	GLY	0	0.030	0.023	31.367	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	283	TYR	0	-0.029	-0.011	25.544	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	284	LYS	1	1.015	1.013	24.710	0.152	0.152	0.000	0.000	0.000	0.000
215	A	285	PRO	0	0.046	0.023	24.262	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	286	GLY	0	-0.004	0.000	20.963	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	287	ASP	-1	-0.887	-0.938	17.404	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	288	LEU	0	-0.033	-0.021	11.037	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	289	VAL	0	-0.012	-0.006	13.601	0.041	0.041	0.000	0.000	0.000	0.000
220	A	290	SER	0	-0.010	-0.002	9.888	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	291	TYR	0	0.034	0.020	5.101	0.085	0.142	-0.001	-0.002	-0.054	0.000
222	A	292	GLN	0	-0.009	-0.010	8.793	-0.464	-0.464	0.000	0.000	0.000	0.000
223	A	293	ILE	0	-0.031	-0.007	8.610	0.267	0.267	0.000	0.000	0.000	0.000
224	A	294	ASN	0	0.070	0.046	11.507	-0.181	-0.181	0.000	0.000	0.000	0.000
225	A	295	ASN	0	0.063	0.028	14.914	0.052	0.052	0.000	0.000	0.000	0.000
226	A	296	ASP	-1	-0.803	-0.892	16.861	-0.474	-0.474	0.000	0.000	0.000	0.000
227	A	297	GLY	0	0.017	0.001	14.952	0.067	0.067	0.000	0.000	0.000	0.000
228	A	298	THR	0	-0.065	-0.038	15.368	0.001	0.001	0.000	0.000	0.000	0.000
229	A	299	VAL	0	0.006	0.007	11.231	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	300	VAL	0	-0.004	-0.001	13.119	0.142	0.142	0.000	0.000	0.000	0.000
231	A	301	GLY	0	0.014	0.009	12.707	-0.161	-0.161	0.000	0.000	0.000	0.000
232	A	302	ASN	0	0.012	-0.012	12.834	0.149	0.149	0.000	0.000	0.000	0.000
233	A	303	TYR	0	0.015	-0.004	14.932	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	304	SER	0	0.029	0.015	17.646	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	305	ASN	0	-0.108	-0.072	19.640	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	306	GLU	-1	-0.938	-0.971	21.141	-0.305	-0.305	0.000	0.000	0.000	0.000
237	A	307	GLN	0	-0.024	0.014	21.169	0.003	0.003	0.000	0.000	0.000	0.000
238	A	308	GLU	-1	-0.895	-0.957	17.926	-0.419	-0.419	0.000	0.000	0.000	0.000
239	A	309	GLN	0	-0.053	-0.038	17.783	0.081	0.081	0.000	0.000	0.000	0.000
240	A	310	VAL	0	-0.037	-0.011	17.070	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	311	LEU	0	-0.018	-0.027	12.979	0.052	0.052	0.000	0.000	0.000	0.000
242	A	312	GLY	0	0.022	0.008	16.652	0.060	0.060	0.000	0.000	0.000	0.000
243	A	313	GLN	0	-0.062	-0.036	16.776	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	314	ILE	0	-0.019	0.000	11.658	0.065	0.065	0.000	0.000	0.000	0.000
245	A	315	VAL	0	-0.041	-0.007	15.970	0.005	0.005	0.000	0.000	0.000	0.000
246	A	316	LEU	0	-0.037	-0.021	16.497	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	317	ALA	0	-0.013	-0.012	19.555	0.026	0.026	0.000	0.000	0.000	0.000
248	A	318	ASN	0	0.001	-0.020	22.092	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	319	PHE	0	-0.018	-0.002	22.761	0.013	0.013	0.000	0.000	0.000	0.000
250	A	320	ALA	0	-0.009	0.005	27.545	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	321	ASN	0	-0.014	-0.022	30.450	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	322	ASN	0	0.030	-0.010	25.641	0.012	0.012	0.000	0.000	0.000	0.000
253	A	323	GLU	-1	-0.963	-0.971	27.215	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	324	GLY	0	0.052	0.033	29.657	0.009	0.009	0.000	0.000	0.000	0.000
255	A	325	LEU	0	-0.065	-0.004	23.399	0.009	0.009	0.000	0.000	0.000	0.000
256	A	326	ALA	0	0.014	0.012	26.373	0.003	0.003	0.000	0.000	0.000	0.000
257	A	327	SER	0	-0.001	-0.005	22.710	0.012	0.012	0.000	0.000	0.000	0.000
258	A	328	GLN	0	-0.062	-0.048	20.406	0.016	0.016	0.000	0.000	0.000	0.000
259	A	329	GLY	0	0.018	0.027	20.804	0.026	0.026	0.000	0.000	0.000	0.000
260	A	330	ASP	-1	-0.864	-0.941	15.595	0.347	0.347	0.000	0.000	0.000	0.000
261	A	331	ASN	0	-0.079	-0.042	15.912	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	332	VAL	0	-0.003	0.025	15.511	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	333	TRP	0	-0.019	-0.001	18.057	0.008	0.008	0.000	0.000	0.000	0.000
264	A	334	ALA	0	0.059	0.020	21.150	0.000	0.000	0.000	0.000	0.000	0.000
265	A	335	ALA	0	-0.022	-0.010	23.849	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	336	THR	0	-0.017	-0.035	26.550	0.010	0.010	0.000	0.000	0.000	0.000
267	A	337	GLN	0	-0.028	-0.027	30.127	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	338	ALA	0	0.020	0.013	32.464	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	339	SER	0	0.030	0.038	28.343	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	340	GLY	0	-0.007	0.006	30.465	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	341	VAL	0	0.001	-0.011	28.875	0.005	0.005	0.000	0.000	0.000	0.000
272	A	342	ALA	0	0.012	0.016	24.401	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	343	LEU	0	-0.015	-0.009	26.438	0.004	0.004	0.000	0.000	0.000	0.000
274	A	344	LEU	0	-0.003	-0.018	22.380	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	345	GLY	0	0.013	-0.001	22.969	0.009	0.009	0.000	0.000	0.000	0.000
276	A	346	THR	0	0.016	0.014	20.715	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	347	ALA	0	0.038	0.023	18.294	0.018	0.018	0.000	0.000	0.000	0.000
278	A	348	GLY	0	-0.057	-0.036	20.335	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	349	SER	0	-0.008	0.003	23.131	0.024	0.024	0.000	0.000	0.000	0.000
280	A	350	GLY	0	0.000	0.005	25.625	0.003	0.003	0.000	0.000	0.000	0.000
281	A	351	ASN	0	-0.028	0.000	26.137	0.006	0.006	0.000	0.000	0.000	0.000
282	A	352	PHE	0	0.022	0.016	21.731	0.001	0.001	0.000	0.000	0.000	0.000
283	A	353	GLY	0	0.045	0.035	23.028	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	354	LYS	1	0.864	0.910	19.681	0.441	0.441	0.000	0.000	0.000	0.000
285	A	355	LEU	0	0.002	0.013	13.363	0.017	0.017	0.000	0.000	0.000	0.000
286	A	356	THR	0	-0.048	-0.037	14.782	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	357	ASN	0	0.010	-0.002	12.157	0.169	0.169	0.000	0.000	0.000	0.000
288	A	358	GLY	0	0.016	0.025	12.144	0.116	0.116	0.000	0.000	0.000	0.000
289	A	359	ALA	0	-0.028	-0.031	6.954	-0.209	-0.209	0.000	0.000	0.000	0.000
290	A	360	LEU	0	0.005	0.004	7.986	0.426	0.426	0.000	0.000	0.000	0.000
291	A	361	GLU	-1	-0.872	-0.931	2.231	-19.704	-17.640	3.382	-2.980	-2.465	-0.040
292	A	362	ALA	0	0.006	-0.002	6.202	0.835	0.835	0.000	0.000	0.000	0.000
293	A	363	SER	0	-0.045	-0.027	6.891	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:GLY)