FMO DATABASE

FMODB ID: 4947N

Calculation Name: 3T4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T4X

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	-3493666.036174
FMO2-HF: Nuclear repulsion	3390191.34323
FMO2-HF: Total energy	-103474.692944
FMO2-MP2: Total energy	-103773.966038

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
0.255	1.642	-0.007	-0.591	-0.79	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.001

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	2	HIS	0	0.030	0.020	3.885	-0.684	0.703	-0.007	-0.591	-0.790	0.001
4	A	3	MET	0	0.114	0.068	5.816	0.442	0.442	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.082	-0.034	8.557	0.202	0.202	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.093	0.045	10.887	0.099	0.099	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.957	1.001	12.905	0.325	0.325	0.000	0.000	0.000	0.000
8	A	7	GLY	0	-0.048	-0.021	14.857	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.876	0.944	14.704	0.310	0.310	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.008	0.002	19.050	0.004	0.004	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.018	-0.004	19.839	0.006	0.006	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.009	0.008	21.986	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.019	0.012	22.079	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.045	0.048	25.168	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.057	0.028	28.130	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.070	-0.057	25.489	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.015	0.002	26.898	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.024	-0.016	28.637	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.082	0.050	27.658	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.026	-0.003	23.217	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.051	0.031	23.330	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.855	0.921	23.729	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.013	0.001	20.731	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.012	-0.017	19.343	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.015	0.007	18.783	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.021	-0.011	18.302	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.030	0.027	13.955	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.003	-0.005	14.624	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.035	-0.026	15.530	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.034	-0.002	13.757	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.925	-0.971	9.150	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.056	-0.025	12.206	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.035	-0.019	14.538	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.042	-0.031	16.960	0.016	0.016	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.008	0.004	19.585	0.008	0.008	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.051	-0.031	22.290	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.021	0.020	23.881	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	ASN	0	0.018	-0.013	27.262	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.017	0.011	30.357	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.863	0.918	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.873	0.910	36.797	0.007	0.007	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.893	-0.957	36.199	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.825	-0.891	35.760	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.033	-0.003	33.333	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.015	0.018	30.642	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	ASN	0	0.019	-0.004	30.485	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.924	-0.940	31.080	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.047	0.009	26.502	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.042	-0.025	26.682	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.871	0.940	26.658	0.020	0.020	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.818	-0.892	25.763	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.030	0.008	21.130	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.870	0.934	22.161	0.077	0.077	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.042	-0.018	23.514	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.045	-0.012	20.150	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	TYR	0	-0.013	-0.005	15.070	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.062	0.016	19.919	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.966	-0.974	18.560	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.023	-0.002	19.655	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.018	-0.010	19.410	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.026	0.015	21.765	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.025	-0.030	24.444	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.040	0.037	27.783	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.028	-0.023	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.002	0.016	32.005	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.040	0.020	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.786	-0.876	35.728	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.039	-0.028	31.877	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.063	0.025	35.925	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.031	-0.012	38.421	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.826	-0.915	39.817	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.006	-0.020	40.908	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.020	0.030	38.505	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	CYS	0	-0.063	-0.038	36.071	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.061	-0.032	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.814	-0.889	38.296	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.040	-0.030	31.897	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.052	-0.017	33.529	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.979	-0.979	34.771	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.896	0.959	33.980	0.041	0.041	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.007	-0.017	29.558	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.052	0.041	30.714	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.829	0.885	23.241	0.126	0.126	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.014	0.011	24.778	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.851	-0.918	21.027	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.002	-0.008	17.526	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.010	0.014	21.926	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.037	0.022	20.221	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.034	-0.023	24.331	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.028	-0.027	25.628	0.015	0.015	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.054	-0.022	27.661	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.026	0.009	31.211	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.064	-0.037	33.302	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	PHE	0	0.000	-0.006	33.794	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.890	-0.954	38.198	0.015	0.015	0.000	0.000	0.000	0.000
96	A	95	PRO	0	-0.077	-0.034	41.016	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.026	0.010	43.182	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.901	-0.936	46.408	0.025	0.025	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.003	-0.017	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.073	-0.045	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.890	-0.942	50.984	0.017	0.017	0.000	0.000	0.000	0.000
102	A	101	ILE	0	-0.115	-0.045	45.910	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.010	0.019	48.964	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.899	-0.961	49.586	0.010	0.010	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.880	-0.962	49.569	0.008	0.008	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.809	-0.901	45.998	0.012	0.012	0.000	0.000	0.000	0.000
107	A	106	TRP	0	-0.011	-0.003	44.378	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.029	-0.005	44.146	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.879	0.938	42.701	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.023	0.013	39.884	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.012	0.015	39.339	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.848	-0.920	39.469	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.036	-0.028	36.514	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.010	-0.004	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.043	-0.017	34.551	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.033	-0.002	35.877	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.023	0.009	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.044	0.017	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.006	0.010	32.975	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.732	0.850	35.187	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.029	0.018	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.037	-0.041	29.498	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.940	0.972	31.959	0.010	0.010	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.020	-0.008	33.879	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.020	-0.041	28.527	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.064	0.036	27.757	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.867	0.937	29.792	0.032	0.032	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.931	0.960	30.214	0.042	0.042	0.000	0.000	0.000	0.000
129	A	128	MET	0	-0.070	-0.028	24.522	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	ILE	0	0.074	0.051	26.932	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.935	-0.939	29.056	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.869	0.936	24.548	0.086	0.086	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.857	0.920	25.164	0.050	0.050	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.810	-0.886	19.347	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.012	-0.010	21.421	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.846	0.936	16.462	0.071	0.071	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.001	-0.001	21.730	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.003	0.004	19.048	0.009	0.009	0.000	0.000	0.000	0.000
139	A	138	PHE	0	-0.031	-0.007	23.694	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	ILE	0	0.009	-0.005	22.906	0.010	0.010	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.004	-0.010	26.500	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.013	-0.018	28.776	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.845	-0.936	29.944	0.067	0.067	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.016	0.016	31.057	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.036	-0.016	31.767	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.062	-0.036	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	MET	0	-0.042	-0.021	34.512	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.000	-0.002	36.326	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.020	0.024	37.608	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	GLN	0	-0.012	-0.035	39.412	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.850	-0.917	39.229	0.040	0.040	0.000	0.000	0.000	0.000
152	A	151	MET	0	0.017	0.014	37.115	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.056	0.042	40.780	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	HIS	0	0.085	0.058	41.958	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.063	0.016	33.225	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.013	-0.024	37.413	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.022	0.026	37.635	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.063	-0.026	36.982	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.907	0.962	31.217	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.010	-0.006	33.606	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	MET	0	-0.054	-0.024	35.382	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.067	0.025	30.060	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.005	0.010	30.246	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	SER	0	0.006	0.012	32.123	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.018	-0.007	32.646	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.007	-0.025	27.528	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.854	0.913	27.648	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.025	-0.016	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.005	-0.017	30.121	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.047	0.035	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.872	-0.886	28.766	0.011	0.011	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.031	-0.011	31.281	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.105	-0.071	26.330	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.004	0.009	27.368	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.027	0.008	27.612	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.141	-0.067	25.798	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.025	-0.020	20.212	0.017	0.017	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.053	-0.014	20.995	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.041	-0.023	20.011	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.001	0.006	22.930	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.003	0.003	21.258	0.015	0.015	0.000	0.000	0.000	0.000
182	A	181	THR	0	0.023	0.013	24.214	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	182	ILE	0	-0.004	0.026	20.802	0.011	0.011	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.056	-0.032	24.230	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	184	PRO	0	0.008	0.005	24.513	0.010	0.010	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.059	0.032	25.902	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.001	0.002	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.007	-0.007	25.437	0.007	0.007	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.039	0.007	27.395	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.025	0.002	27.647	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.757	-0.887	29.660	0.031	0.031	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.001	0.008	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.026	-0.027	32.150	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.953	-0.982	31.643	0.043	0.043	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.028	-0.028	34.416	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.046	-0.015	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.000	-0.006	34.390	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.053	-0.027	37.821	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.040	-0.006	40.642	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.049	-0.012	40.791	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.034	-0.053	40.314	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.044	0.038	44.473	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.055	-0.049	47.202	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.817	-0.890	45.478	0.037	0.037	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.116	-0.057	45.021	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.011	0.008	40.635	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.005	-0.019	37.203	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.072	0.018	33.120	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.871	-0.919	32.620	0.059	0.059	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.898	-0.937	34.107	0.049	0.049	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.023	-0.009	37.268	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.839	-0.931	29.956	0.084	0.084	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.930	0.962	34.589	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.736	0.834	35.520	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.096	0.059	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.031	0.000	31.128	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.888	0.952	35.541	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.827	-0.882	38.259	0.045	0.045	0.000	0.000	0.000	0.000
219	A	218	ASN	0	0.012	0.005	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.837	0.929	34.072	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.035	0.027	35.090	0.006	0.006	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.074	-0.054	34.146	0.002	0.002	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.022	0.014	29.835	0.007	0.007	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.021	-0.015	28.203	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.061	-0.043	23.720	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	GLN	0	-0.088	-0.028	27.652	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.841	0.895	22.201	-0.154	-0.154	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.006	0.002	28.940	0.002	0.002	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.067	-0.031	22.993	0.009	0.009	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.881	0.943	19.431	-0.168	-0.168	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.057	0.023	22.259	0.013	0.013	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.830	-0.935	17.921	0.113	0.113	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.765	-0.845	17.769	0.192	0.192	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.010	-0.002	18.543	0.019	0.019	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.011	0.005	17.647	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.012	0.017	13.944	0.024	0.024	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.025	0.016	14.108	0.010	0.010	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.023	0.003	16.175	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	238	THR	0	0.014	0.004	11.900	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	239	PHE	0	-0.004	-0.006	10.518	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.022	-0.031	12.959	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	241	SER	0	-0.036	-0.024	15.452	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.054	-0.025	10.832	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	243	PRO	0	0.013	-0.009	11.867	0.036	0.036	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.026	-0.020	7.474	0.064	0.064	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.061	-0.010	11.584	0.046	0.046	0.000	0.000	0.000	0.000
247	A	246	SER	0	-0.012	-0.009	14.616	0.018	0.018	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.002	0.010	16.274	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.053	-0.023	16.912	0.009	0.009	0.000	0.000	0.000	0.000
250	A	249	ASN	0	0.068	0.021	19.788	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.051	0.024	23.223	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.081	-0.035	23.110	0.007	0.007	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.034	0.006	25.263	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.019	-0.016	19.800	0.007	0.007	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.923	0.978	23.787	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	255	ILE	0	-0.036	-0.018	19.542	0.017	0.017	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.716	-0.887	23.561	0.106	0.106	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.017	0.018	24.917	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.015	-0.021	26.108	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.058	-0.006	28.585	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.064	0.017	30.921	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	261	ARG	1	0.934	0.978	31.497	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.011	0.003	32.145	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.018	0.003	30.637	0.007	0.007	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.005	-0.005	24.827	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)