FMO DATABASE

FMODB ID: Q13KY

Calculation Name: 4TW1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TW1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3642518.411879
FMO2-HF: Nuclear repulsion	3529282.91192
FMO2-HF: Total energy	-113235.499959
FMO2-MP2: Total energy	-113569.44741

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:16:GLY)

Summations of interaction energy for fragment #1(A:16: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.
1.144	2.861	0.018	-0.875	-0.861	0

Interaction energy analysis for fragmet #1(A:16:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.026

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].
3	A	18	THR	0	0.015	0.036	3.126	0.164	1.965	0.019	-0.869	-0.953
4	A	19	LYS	1	0.922	0.972	5.148	0.211	0.127	-0.001	-0.006	0.092
5	A	20	MET	0	-0.001	-0.009	7.972	0.269	0.269	0.000	0.000	0.000
6	A	21	TYR	0	-0.072	-0.041	10.254	-0.061	-0.061	0.000	0.000	0.000
7	A	22	THR	0	0.061	0.043	13.801	0.035	0.035	0.000	0.000	0.000
8	A	23	ARG	1	0.861	0.926	16.133	0.261	0.261	0.000	0.000	0.000
9	A	24	THR	0	0.033	0.023	19.857	0.010	0.010	0.000	0.000	0.000
10	A	25	ALA	0	-0.021	0.001	23.236	-0.004	-0.004	0.000	0.000	0.000
11	A	26	THR	0	-0.001	-0.004	26.851	0.006	0.006	0.000	0.000	0.000
12	A	27	THR	0	-0.013	-0.021	30.103	-0.002	-0.002	0.000	0.000	0.000
13	A	28	SER	0	0.029	0.029	33.702	0.005	0.005	0.000	0.000	0.000
14	A	29	ASP	-1	-0.805	-0.891	36.709	-0.033	-0.033	0.000	0.000	0.000
15	A	30	SER	0	0.003	-0.023	40.338	0.002	0.002	0.000	0.000	0.000
16	A	31	GLN	0	-0.003	0.016	42.650	0.001	0.001	0.000	0.000	0.000
17	A	32	LYS	1	0.882	0.962	42.480	0.029	0.029	0.000	0.000	0.000
18	A	33	ASN	0	-0.004	0.007	41.568	0.001	0.001	0.000	0.000	0.000
19	A	34	ILE	0	-0.017	-0.011	37.281	0.002	0.002	0.000	0.000	0.000
20	A	35	THR	0	-0.023	-0.016	33.743	-0.004	-0.004	0.000	0.000	0.000
21	A	36	GLN	0	0.068	0.076	31.440	-0.002	-0.002	0.000	0.000	0.000
22	A	37	SER	0	-0.007	-0.017	27.898	-0.006	-0.006	0.000	0.000	0.000
23	A	38	LEU	0	0.013	0.018	25.594	0.005	0.005	0.000	0.000	0.000
24	A	39	GLN	0	-0.038	-0.025	18.413	-0.021	-0.021	0.000	0.000	0.000
25	A	40	PHE	0	0.031	0.009	20.119	0.012	0.012	0.000	0.000	0.000
26	A	41	ASN	0	-0.003	-0.012	14.732	-0.005	-0.005	0.000	0.000	0.000
27	A	42	PHE	0	-0.036	-0.016	15.066	0.025	0.025	0.000	0.000	0.000
28	A	43	LEU	0	0.049	0.016	8.673	-0.101	-0.101	0.000	0.000	0.000
29	A	44	THR	0	0.015	0.003	9.255	0.107	0.107	0.000	0.000	0.000
30	A	45	GLU	-1	-0.875	-0.959	7.495	-0.063	-0.063	0.000	0.000	0.000
31	A	46	PRO	0	-0.004	-0.005	6.058	-0.031	-0.031	0.000	0.000	0.000
32	A	47	ASN	0	-0.029	-0.013	8.872	-0.006	-0.006	0.000	0.000	0.000
33	A	48	TYR	0	0.006	0.010	11.330	-0.031	-0.031	0.000	0.000	0.000
34	A	49	ASP	-1	-0.851	-0.924	13.556	0.004	0.004	0.000	0.000	0.000
35	A	50	LYS	1	0.898	0.946	16.235	-0.069	-0.069	0.000	0.000	0.000
36	A	51	GLU	-1	-0.856	-0.931	14.287	-0.259	-0.259	0.000	0.000	0.000
37	A	52	THR	0	0.000	-0.008	13.650	0.018	0.018	0.000	0.000	0.000
38	A	53	VAL	0	-0.011	-0.011	15.505	-0.044	-0.044	0.000	0.000	0.000
39	A	54	PHE	0	-0.005	0.009	13.697	0.022	0.022	0.000	0.000	0.000
40	A	55	ILE	0	0.033	0.013	18.867	-0.020	-0.020	0.000	0.000	0.000
41	A	56	LYS	1	0.882	0.940	21.198	0.025	0.025	0.000	0.000	0.000
42	A	57	ALA	0	0.008	-0.003	23.596	-0.009	-0.009	0.000	0.000	0.000
43	A	58	LYS	1	0.966	0.980	23.277	0.048	0.048	0.000	0.000	0.000
44	A	59	GLY	0	-0.020	0.011	28.676	0.000	0.000	0.000	0.000	0.000
45	A	60	THR	0	0.043	0.025	31.808	0.003	0.003	0.000	0.000	0.000
46	A	61	ILE	0	-0.045	-0.020	35.397	-0.002	-0.002	0.000	0.000	0.000
47	A	62	GLY	0	0.009	0.007	38.350	0.002	0.002	0.000	0.000	0.000
48	A	63	SER	0	0.030	-0.029	41.495	0.000	0.000	0.000	0.000	0.000
49	A	64	GLY	0	-0.038	-0.025	43.952	0.001	0.001	0.000	0.000	0.000
50	A	65	LEU	0	-0.001	0.006	46.796	0.000	0.000	0.000	0.000	0.000
51	A	66	ARG	1	0.871	0.945	49.357	0.012	0.012	0.000	0.000	0.000
52	A	67	ILE	0	0.050	0.029	52.873	0.001	0.001	0.000	0.000	0.000
53	A	68	LEU	0	-0.087	-0.065	54.817	-0.001	-0.001	0.000	0.000	0.000
54	A	69	ASP	-1	-0.803	-0.885	57.889	-0.008	-0.008	0.000	0.000	0.000
55	A	70	PRO	0	-0.033	-0.010	59.617	0.001	0.001	0.000	0.000	0.000
56	A	71	ASN	0	0.025	-0.020	61.257	0.000	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.025	0.028	64.324	0.000	0.000	0.000	0.000	0.000
58	A	73	TYR	0	-0.006	0.012	65.862	0.000	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.063	-0.001	68.348	0.000	0.000	0.000	0.000	0.000
60	A	75	ASN	0	-0.017	-0.011	65.222	0.000	0.000	0.000	0.000	0.000
61	A	76	SER	0	-0.018	-0.003	61.520	-0.001	-0.001	0.000	0.000	0.000
62	A	77	THR	0	-0.013	-0.010	57.254	0.001	0.001	0.000	0.000	0.000
63	A	78	LEU	0	-0.006	0.008	52.933	-0.001	-0.001	0.000	0.000	0.000
64	A	79	ARG	1	0.851	0.927	50.752	0.011	0.011	0.000	0.000	0.000
65	A	80	TRP	0	-0.035	-0.057	47.007	-0.001	-0.001	0.000	0.000	0.000
66	A	81	PRO	0	0.003	0.018	43.909	0.000	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.067	0.061	45.423	0.001	0.001	0.000	0.000	0.000
68	A	83	SER	0	-0.044	-0.029	41.851	0.002	0.002	0.000	0.000	0.000
69	A	84	TYR	0	0.007	0.007	38.231	-0.003	-0.003	0.000	0.000	0.000
70	A	85	SER	0	-0.057	-0.039	36.732	0.003	0.003	0.000	0.000	0.000
71	A	86	VAL	0	0.007	0.013	30.876	-0.004	-0.004	0.000	0.000	0.000
72	A	87	SER	0	0.038	0.030	31.724	0.003	0.003	0.000	0.000	0.000
73	A	88	ILE	0	-0.012	-0.002	26.357	-0.006	-0.006	0.000	0.000	0.000
74	A	89	GLN	0	0.047	0.010	29.656	0.008	0.008	0.000	0.000	0.000
75	A	90	ASN	0	-0.098	-0.073	26.482	-0.002	-0.002	0.000	0.000	0.000
76	A	91	VAL	0	-0.022	-0.024	29.200	0.006	0.006	0.000	0.000	0.000
77	A	92	ASP	-1	-0.766	-0.854	27.911	-0.061	-0.061	0.000	0.000	0.000
78	A	93	ASP	-1	-0.926	-0.959	31.453	-0.022	-0.022	0.000	0.000	0.000
79	A	94	ASN	0	0.010	0.013	28.233	0.004	0.004	0.000	0.000	0.000
80	A	95	ASN	0	0.042	-0.004	29.429	0.001	0.001	0.000	0.000	0.000
81	A	96	ASN	0	-0.069	-0.035	24.723	0.001	0.001	0.000	0.000	0.000
82	A	97	THR	0	-0.005	0.000	23.189	-0.005	-0.005	0.000	0.000	0.000
83	A	98	ASN	0	-0.009	0.001	23.731	0.007	0.007	0.000	0.000	0.000
84	A	99	VAL	0	-0.001	0.018	23.292	-0.002	-0.002	0.000	0.000	0.000
85	A	100	THR	0	-0.055	-0.022	19.349	0.002	0.002	0.000	0.000	0.000
86	A	101	ASP	-1	-0.768	-0.872	21.331	0.083	0.083	0.000	0.000	0.000
87	A	102	PHE	0	-0.021	-0.004	23.135	-0.013	-0.013	0.000	0.000	0.000
88	A	103	ALA	0	-0.013	0.008	23.839	0.010	0.010	0.000	0.000	0.000
89	A	104	PRO	0	0.015	0.013	25.516	-0.007	-0.007	0.000	0.000	0.000
90	A	105	LYS	1	0.872	0.911	24.431	-0.069	-0.069	0.000	0.000	0.000
91	A	106	ASN	0	0.057	0.009	29.651	-0.002	-0.002	0.000	0.000	0.000
92	A	107	GLN	0	-0.063	-0.032	30.594	0.010	0.010	0.000	0.000	0.000
93	A	108	ASP	-1	-0.890	-0.939	33.910	0.035	0.035	0.000	0.000	0.000
94	A	109	GLU	-1	-0.953	-0.968	36.915	0.030	0.030	0.000	0.000	0.000
95	A	110	SER	0	-0.036	-0.015	38.248	-0.001	-0.001	0.000	0.000	0.000
96	A	111	ARG	1	0.949	0.965	40.107	-0.032	-0.032	0.000	0.000	0.000
97	A	112	GLU	-1	-0.950	-0.968	41.600	0.036	0.036	0.000	0.000	0.000
98	A	113	VAL	0	-0.002	-0.011	44.678	-0.002	-0.002	0.000	0.000	0.000
99	A	114	LYS	1	0.942	0.972	48.012	-0.025	-0.025	0.000	0.000	0.000
100	A	115	TYR	0	0.019	0.017	50.945	-0.001	-0.001	0.000	0.000	0.000
101	A	116	THR	0	-0.062	-0.024	54.434	0.001	0.001	0.000	0.000	0.000
102	A	117	TYR	0	0.069	0.036	57.430	-0.001	-0.001	0.000	0.000	0.000
103	A	118	GLY	0	-0.021	-0.012	60.823	0.001	0.001	0.000	0.000	0.000
104	A	119	TYR	0	-0.010	-0.023	63.566	-0.001	-0.001	0.000	0.000	0.000
105	A	120	LYS	1	0.934	0.951	63.880	-0.018	-0.018	0.000	0.000	0.000
106	A	121	THR	0	0.016	0.012	69.646	0.000	0.000	0.000	0.000	0.000
107	A	122	GLY	0	-0.010	0.009	73.231	0.000	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.014	-0.032	75.360	0.000	0.000	0.000	0.000	0.000
109	A	124	ASP	-1	-0.926	-0.941	78.766	0.011	0.011	0.000	0.000	0.000
110	A	134	GLY	0	0.004	-0.006	85.212	0.000	0.000	0.000	0.000	0.000
111	A	135	ASN	0	-0.041	-0.024	81.587	0.000	0.000	0.000	0.000	0.000
112	A	136	ILE	0	0.036	0.022	78.494	0.000	0.000	0.000	0.000	0.000
113	A	137	THR	0	-0.019	0.001	75.353	0.000	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.953	0.980	73.254	-0.015	-0.015	0.000	0.000	0.000
115	A	139	GLU	-1	-0.854	-0.930	68.451	0.015	0.015	0.000	0.000	0.000
116	A	140	SER	0	-0.076	-0.047	67.651	0.001	0.001	0.000	0.000	0.000
117	A	141	ASN	0	-0.048	0.002	63.569	0.000	0.000	0.000	0.000	0.000
118	A	142	TYR	0	0.038	-0.001	56.894	0.001	0.001	0.000	0.000	0.000
119	A	143	SER	0	-0.030	-0.003	57.905	-0.001	-0.001	0.000	0.000	0.000
120	A	144	GLU	-1	-0.883	-0.959	53.851	0.023	0.023	0.000	0.000	0.000
121	A	145	THR	0	-0.081	-0.026	50.341	-0.001	-0.001	0.000	0.000	0.000
122	A	146	ILE	0	0.020	0.014	48.358	0.002	0.002	0.000	0.000	0.000
123	A	147	SER	0	-0.037	-0.030	46.009	-0.002	-0.002	0.000	0.000	0.000
124	A	148	TYR	0	0.018	0.013	43.079	0.003	0.003	0.000	0.000	0.000
125	A	149	GLN	0	0.048	0.033	38.580	0.000	0.000	0.000	0.000	0.000
126	A	150	GLN	0	0.000	-0.019	41.705	0.001	0.001	0.000	0.000	0.000
127	A	151	PRO	0	-0.043	0.006	39.550	-0.001	-0.001	0.000	0.000	0.000
128	A	152	SER	0	0.070	0.023	41.899	0.000	0.000	0.000	0.000	0.000
129	A	153	TYR	0	-0.061	-0.046	39.753	-0.001	-0.001	0.000	0.000	0.000
130	A	154	ARG	1	0.991	1.004	38.500	-0.013	-0.013	0.000	0.000	0.000
131	A	155	THR	0	-0.031	-0.020	32.564	-0.004	-0.004	0.000	0.000	0.000
132	A	156	LEU	0	0.002	0.012	35.585	0.004	0.004	0.000	0.000	0.000
133	A	157	LEU	0	-0.005	-0.009	30.731	-0.002	-0.002	0.000	0.000	0.000
134	A	158	ASP	-1	-0.930	-0.959	34.116	-0.001	-0.001	0.000	0.000	0.000
135	A	159	GLN	0	0.008	-0.001	35.116	0.001	0.001	0.000	0.000	0.000
136	A	160	SER	0	-0.014	0.013	36.842	0.000	0.000	0.000	0.000	0.000
137	A	161	THR	0	-0.033	-0.034	30.550	-0.003	-0.003	0.000	0.000	0.000
138	A	162	SER	0	-0.041	-0.024	31.537	0.002	0.002	0.000	0.000	0.000
139	A	163	HIS	0	0.061	0.036	29.017	0.003	0.003	0.000	0.000	0.000
140	A	164	LYS	1	0.899	0.942	28.117	0.024	0.024	0.000	0.000	0.000
141	A	165	GLY	0	-0.005	-0.014	28.931	-0.008	-0.008	0.000	0.000	0.000
142	A	166	VAL	0	0.037	0.023	26.874	0.006	0.006	0.000	0.000	0.000
143	A	167	GLY	0	0.041	0.023	30.138	-0.006	-0.006	0.000	0.000	0.000
144	A	168	TRP	0	-0.034	-0.020	26.995	0.001	0.001	0.000	0.000	0.000
145	A	169	LYS	1	0.967	0.977	33.762	-0.005	-0.005	0.000	0.000	0.000
146	A	170	VAL	0	-0.037	-0.023	35.451	0.003	0.003	0.000	0.000	0.000
147	A	171	GLU	-1	-0.923	-0.975	38.061	0.004	0.004	0.000	0.000	0.000
148	A	172	ALA	0	-0.015	-0.007	41.609	0.002	0.002	0.000	0.000	0.000
149	A	173	HIS	0	-0.047	-0.030	42.790	0.001	0.001	0.000	0.000	0.000
150	A	174	LEU	0	-0.007	-0.009	44.764	0.000	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.036	-0.031	46.774	0.000	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.005	0.015	49.360	-0.001	-0.001	0.000	0.000	0.000
153	A	177	ASN	0	-0.017	-0.022	52.007	-0.001	-0.001	0.000	0.000	0.000
154	A	178	MET	0	-0.036	0.000	55.196	0.000	0.000	0.000	0.000	0.000
155	A	179	GLY	0	-0.033	-0.012	57.103	0.000	0.000	0.000	0.000	0.000
156	A	180	HIS	0	-0.006	0.005	56.321	0.001	0.001	0.000	0.000	0.000
157	A	181	ASP	-1	-0.823	-0.907	50.484	0.010	0.010	0.000	0.000	0.000
158	A	182	HIS	0	-0.070	-0.044	51.963	-0.001	-0.001	0.000	0.000	0.000
159	A	183	THR	0	0.081	0.042	48.709	0.000	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.748	0.853	45.709	-0.001	-0.001	0.000	0.000	0.000
161	A	185	GLN	0	0.033	0.047	50.546	-0.002	-0.002	0.000	0.000	0.000
162	A	186	LEU	0	0.021	0.009	53.404	0.000	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.031	-0.024	56.512	-0.001	-0.001	0.000	0.000	0.000
164	A	188	ASN	0	-0.001	-0.006	54.324	0.001	0.001	0.000	0.000	0.000
165	A	189	ASP	-1	-0.900	-0.946	54.225	0.009	0.009	0.000	0.000	0.000
166	A	190	SER	0	-0.051	-0.009	57.329	0.000	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.830	-0.921	60.760	0.005	0.005	0.000	0.000	0.000
168	A	192	ASN	0	-0.127	-0.060	63.979	0.000	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.960	0.954	65.399	-0.003	-0.003	0.000	0.000	0.000
170	A	194	THR	0	-0.038	-0.013	63.452	0.000	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.920	0.998	61.598	-0.001	-0.001	0.000	0.000	0.000
172	A	196	SER	0	0.029	0.025	55.864	0.000	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.788	-0.927	57.743	0.002	0.002	0.000	0.000	0.000
174	A	198	ILE	0	0.006	0.010	50.663	0.000	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.006	-0.001	49.583	0.000	0.000	0.000	0.000	0.000
176	A	200	SER	0	-0.021	0.002	55.562	-0.001	-0.001	0.000	0.000	0.000
177	A	201	LEU	0	-0.010	0.009	58.934	0.001	0.001	0.000	0.000	0.000
178	A	202	THR	0	-0.036	-0.030	60.075	0.001	0.001	0.000	0.000	0.000
179	A	203	ARG	1	0.952	0.971	63.053	-0.004	-0.004	0.000	0.000	0.000
180	A	204	ASN	0	-0.016	-0.033	65.362	0.000	0.000	0.000	0.000	0.000
181	A	205	GLY	0	0.023	0.031	67.019	0.000	0.000	0.000	0.000	0.000
182	A	206	ASN	0	-0.002	-0.011	68.025	0.000	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.026	0.014	64.152	0.000	0.000	0.000	0.000	0.000
184	A	208	TRP	0	0.011	0.004	66.588	0.000	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.014	0.008	64.434	0.000	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.850	0.938	62.199	0.008	0.008	0.000	0.000	0.000
187	A	211	ASP	-1	-0.909	-0.964	61.275	-0.007	-0.007	0.000	0.000	0.000
188	A	212	ASN	0	0.039	0.017	62.209	0.001	0.001	0.000	0.000	0.000
189	A	213	PHE	0	0.031	0.013	56.457	0.001	0.001	0.000	0.000	0.000
190	A	214	THR	0	0.002	-0.006	54.115	0.000	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.009	0.021	54.623	-0.001	-0.001	0.000	0.000	0.000
192	A	216	LYS	1	1.023	0.981	47.458	0.013	0.013	0.000	0.000	0.000
193	A	217	ASP	-1	-0.942	-0.969	49.594	-0.005	-0.005	0.000	0.000	0.000
194	A	218	LYS	1	0.886	0.934	50.404	0.003	0.003	0.000	0.000	0.000
195	A	219	MET	0	-0.017	0.024	48.353	0.000	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.047	0.017	44.656	0.000	0.000	0.000	0.000	0.000
197	A	221	VAL	0	0.060	0.043	40.338	-0.001	-0.001	0.000	0.000	0.000
198	A	222	THR	0	0.001	-0.015	39.241	-0.002	-0.002	0.000	0.000	0.000
199	A	223	VAL	0	-0.032	-0.004	41.956	0.000	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.011	-0.009	45.553	-0.001	-0.001	0.000	0.000	0.000
201	A	225	GLU	-1	-0.933	-0.937	41.654	-0.018	-0.018	0.000	0.000	0.000
202	A	226	GLY	0	-0.015	-0.019	40.571	-0.002	-0.002	0.000	0.000	0.000
203	A	227	PHE	0	0.004	0.009	33.645	0.002	0.002	0.000	0.000	0.000
204	A	228	ASN	0	0.019	0.002	32.735	-0.006	-0.006	0.000	0.000	0.000
205	A	229	PRO	0	-0.035	0.002	30.737	0.004	0.004	0.000	0.000	0.000
206	A	230	GLU	-1	-0.855	-0.939	24.776	-0.022	-0.022	0.000	0.000	0.000
207	A	231	PHE	0	-0.029	-0.009	27.056	0.006	0.006	0.000	0.000	0.000
208	A	232	LEU	0	-0.017	-0.011	19.576	-0.009	-0.009	0.000	0.000	0.000
209	A	233	ALA	0	0.028	0.012	23.282	0.008	0.008	0.000	0.000	0.000
210	A	234	VAL	0	-0.037	-0.023	18.003	-0.012	-0.012	0.000	0.000	0.000
211	A	235	MET	0	-0.001	-0.006	20.094	0.003	0.003	0.000	0.000	0.000
212	A	236	SER	0	-0.043	0.015	18.964	-0.010	-0.010	0.000	0.000	0.000
213	A	237	HIS	1	0.868	0.906	18.910	0.096	0.096	0.000	0.000	0.000
214	A	238	ASP	-1	-0.822	-0.920	19.133	-0.050	-0.050	0.000	0.000	0.000
215	A	239	LYS	1	0.930	0.958	12.737	0.152	0.152	0.000	0.000	0.000
216	A	240	LYS	1	0.899	0.976	19.372	0.018	0.018	0.000	0.000	0.000
217	A	241	ASP	-1	-0.878	-0.941	22.610	-0.088	-0.088	0.000	0.000	0.000
218	A	242	LYS	1	0.948	0.964	20.214	0.176	0.176	0.000	0.000	0.000
219	A	243	GLY	0	-0.029	-0.007	23.659	-0.007	-0.007	0.000	0.000	0.000
220	A	244	LYS	1	0.871	0.918	25.685	0.092	0.092	0.000	0.000	0.000
221	A	245	SER	0	-0.007	0.041	25.286	0.004	0.004	0.000	0.000	0.000
222	A	246	GLN	0	-0.022	-0.004	27.230	-0.002	-0.002	0.000	0.000	0.000
223	A	247	PHE	0	-0.005	-0.013	23.976	0.005	0.005	0.000	0.000	0.000
224	A	248	VAL	0	0.030	0.011	29.573	-0.002	-0.002	0.000	0.000	0.000
225	A	249	VAL	0	-0.006	0.016	29.082	0.004	0.004	0.000	0.000	0.000
226	A	250	HIS	0	-0.016	-0.009	32.147	0.000	0.000	0.000	0.000	0.000
227	A	251	TYR	0	-0.029	-0.045	30.721	0.001	0.001	0.000	0.000	0.000
228	A	252	LYS	1	0.950	0.977	36.308	0.009	0.009	0.000	0.000	0.000
229	A	253	ARG	1	0.870	0.941	39.556	0.020	0.020	0.000	0.000	0.000
230	A	254	SER	0	-0.071	-0.069	42.342	-0.001	-0.001	0.000	0.000	0.000
231	A	255	MET	0	-0.086	-0.027	45.336	0.001	0.001	0.000	0.000	0.000
232	A	256	ASP	-1	-0.660	-0.823	48.455	-0.002	-0.002	0.000	0.000	0.000
233	A	257	GLU	-1	-0.855	-0.944	51.064	-0.009	-0.009	0.000	0.000	0.000
234	A	258	PHE	0	0.007	0.012	54.524	0.001	0.001	0.000	0.000	0.000
235	A	259	LYS	1	0.922	0.954	56.151	0.003	0.003	0.000	0.000	0.000
236	A	260	ILE	0	-0.043	0.002	59.919	0.001	0.001	0.000	0.000	0.000
237	A	261	ASP	-1	-0.819	-0.930	62.577	-0.003	-0.003	0.000	0.000	0.000
238	A	262	TRP	0	-0.047	-0.015	66.347	0.000	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.061	-0.035	68.567	0.000	0.000	0.000	0.000	0.000
240	A	264	ARG	1	0.968	0.975	71.560	0.002	0.002	0.000	0.000	0.000
241	A	265	HIS	0	0.015	-0.012	74.493	0.000	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.022	0.021	76.322	0.000	0.000	0.000	0.000	0.000
243	A	267	PHE	0	-0.019	-0.015	79.393	0.000	0.000	0.000	0.000	0.000
244	A	268	TRP	0	0.006	0.019	72.627	0.000	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.015	0.000	73.533	0.000	0.000	0.000	0.000	0.000
246	A	270	TYR	0	-0.078	-0.054	67.992	0.000	0.000	0.000	0.000	0.000
247	A	271	TRP	0	-0.016	-0.006	64.744	0.000	0.000	0.000	0.000	0.000
248	A	272	SER	0	-0.072	-0.018	64.476	0.000	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.041	0.016	60.451	-0.001	-0.001	0.000	0.000	0.000
250	A	274	GLU	-1	-0.879	-0.957	59.380	0.001	0.001	0.000	0.000	0.000
251	A	275	ASN	0	-0.071	-0.029	51.472	-0.002	-0.002	0.000	0.000	0.000
252	A	276	HIS	0	-0.026	-0.017	55.296	0.001	0.001	0.000	0.000	0.000
253	A	277	VAL	0	0.063	0.028	49.547	-0.001	-0.001	0.000	0.000	0.000
254	A	278	ASP	-1	-0.858	-0.895	47.391	-0.003	-0.003	0.000	0.000	0.000
255	A	279	LYS	1	0.946	0.985	49.795	0.004	0.004	0.000	0.000	0.000
256	A	280	LYS	1	0.873	0.938	48.643	0.015	0.015	0.000	0.000	0.000
257	A	281	GLU	-1	-0.845	-0.938	43.690	-0.014	-0.014	0.000	0.000	0.000
258	A	282	GLU	-1	-0.960	-0.970	44.500	-0.021	-0.021	0.000	0.000	0.000
259	A	283	LYS	1	0.943	0.978	39.804	0.023	0.023	0.000	0.000	0.000
260	A	284	LEU	0	-0.057	-0.026	36.645	-0.001	-0.001	0.000	0.000	0.000
261	A	285	SER	0	0.017	0.004	36.533	0.001	0.001	0.000	0.000	0.000
262	A	286	ALA	0	0.021	0.019	33.517	-0.001	-0.001	0.000	0.000	0.000
263	A	287	LEU	0	0.006	0.004	32.803	0.002	0.002	0.000	0.000	0.000
264	A	288	TYR	0	-0.049	-0.087	28.100	-0.005	-0.005	0.000	0.000	0.000
265	A	289	GLU	-1	-0.893	-0.963	28.224	-0.083	-0.083	0.000	0.000	0.000
266	A	290	VAL	0	-0.003	-0.004	21.883	-0.010	-0.010	0.000	0.000	0.000
267	A	291	ASP	-1	-0.823	-0.901	23.885	-0.149	-0.149	0.000	0.000	0.000
268	A	292	TRP	0	0.015	-0.032	18.762	-0.026	-0.026	0.000	0.000	0.000
269	A	293	LYS	1	0.892	0.960	19.979	0.112	0.112	0.000	0.000	0.000
270	A	294	THR	0	-0.038	-0.028	19.905	-0.028	-0.028	0.000	0.000	0.000
271	A	295	HIS	1	0.836	0.903	16.122	0.265	0.265	0.000	0.000	0.000
272	A	296	ASN	0	-0.051	-0.014	19.821	0.017	0.017	0.000	0.000	0.000
273	A	297	VAL	0	0.053	0.034	21.610	0.009	0.009	0.000	0.000	0.000
274	A	298	LYS	1	0.937	0.985	24.151	0.102	0.102	0.000	0.000	0.000
275	A	299	PHE	0	0.036	0.016	27.785	0.005	0.005	0.000	0.000	0.000
276	A	300	VAL	0	-0.021	-0.015	30.790	-0.003	-0.003	0.000	0.000	0.000
277	A	301	LYS	1	0.961	0.987	33.582	0.045	0.045	0.000	0.000	0.000
278	A	302	VAL	0	0.022	0.017	36.228	0.000	0.000	0.000	0.000	0.000
279	A	303	LEU	0	-0.042	-0.030	36.766	0.000	0.000	0.000	0.000	0.000
280	A	304	ASN	0	-0.056	-0.023	40.109	0.002	0.002	0.000	0.000	0.000
281	A	305	ASP	-1	-0.905	-0.945	42.710	-0.021	-0.021	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLY)