FMO DATABASE

FMODB ID: M93QZ

Calculation Name: 3TQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQT

Chain ID: A

ChEMBL ID:

UniProt ID: Q83BZ9

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5563640.770744
FMO2-HF: Nuclear repulsion	5425211.332856
FMO2-HF: Total energy	-138429.437888
FMO2-MP2: Total energy	-138830.466435

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-5.86	-1.14	0.461	-2.423	-2.757	-0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.008

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	4	LYS	1	0.806	0.907	2.751	-0.565	2.445	0.072	-1.581	-1.500	0.004
4	A	5	LEU	0	0.014	0.018	2.834	-1.827	-0.500	0.376	-0.749	-0.954	-0.009
5	A	6	HIS	0	-0.022	-0.026	3.294	-0.470	-0.140	0.014	-0.089	-0.255	0.000
6	A	7	ILE	0	0.019	0.021	6.812	0.013	0.013	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.002	0.011	10.481	0.096	0.096	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.011	0.004	13.377	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.010	0.007	16.710	0.029	0.029	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.031	-0.012	19.743	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.051	0.018	22.971	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.026	-0.006	26.419	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.076	-0.034	27.888	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.042	0.003	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.010	-0.003	32.630	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.916	-0.965	31.546	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.037	-0.017	28.677	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.866	-0.963	28.814	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.018	-0.008	29.472	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.010	-0.015	25.129	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.017	0.008	24.782	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.009	-0.015	24.694	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.024	-0.038	24.727	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.034	0.018	20.771	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.799	0.900	20.421	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.031	-0.019	21.510	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.034	0.028	17.465	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.032	-0.023	16.351	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.057	-0.031	17.119	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.054	-0.039	19.275	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.031	-0.014	13.422	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.783	-0.873	13.620	-0.587	-0.587	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.063	0.025	12.172	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.055	-0.018	10.931	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.788	0.866	8.992	0.450	0.450	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.042	-0.050	7.586	-0.283	-0.283	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.047	-0.008	4.455	0.075	0.128	-0.001	-0.004	-0.048	0.000
38	A	39	ILE	0	0.013	-0.001	8.100	0.047	0.047	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.018	-0.006	11.153	0.103	0.103	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.013	-0.008	13.116	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.001	-0.003	15.332	0.034	0.034	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.007	-0.016	18.669	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.020	0.019	22.331	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.722	-0.836	25.059	0.064	0.064	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.065	0.014	28.322	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.093	-0.041	31.344	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.032	0.022	28.656	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.818	0.899	27.197	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.025	0.012	19.326	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.044	-0.044	21.702	0.017	0.017	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.010	0.004	13.891	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.001	-0.009	17.474	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.846	-0.908	12.728	0.316	0.316	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.032	-0.013	13.482	0.026	0.026	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.044	0.024	13.530	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.798	-0.912	16.508	0.037	0.037	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.001	-0.004	19.106	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.021	0.007	19.326	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.030	-0.004	19.305	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.038	-0.007	22.515	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.019	0.002	24.386	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.012	0.012	25.427	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.093	0.030	23.830	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.808	-0.898	25.419	0.056	0.056	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.064	-0.036	27.653	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.013	0.011	21.853	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.037	-0.011	25.290	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.756	0.863	26.567	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.897	-0.938	26.631	0.075	0.075	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.011	0.009	25.989	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.043	-0.019	21.579	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.040	-0.019	20.625	0.019	0.019	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.872	0.913	16.274	-0.300	-0.300	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.021	0.018	20.749	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.045	-0.017	17.592	0.033	0.033	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.009	-0.008	20.320	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.018	0.010	18.541	0.026	0.026	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.044	-0.023	16.290	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.036	0.003	17.493	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.018	-0.003	18.699	0.018	0.018	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.874	-0.926	12.658	0.693	0.693	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.028	0.010	13.215	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.000	0.011	8.167	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.887	0.932	7.918	-1.556	-1.556	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.090	0.068	11.157	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	87	TRP	0	0.038	0.017	13.198	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.040	0.015	14.728	0.106	0.106	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.013	-0.014	17.328	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.030	-0.018	19.140	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.028	-0.018	22.907	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.001	-0.005	23.929	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.902	-0.935	19.823	0.313	0.313	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.013	0.002	19.476	0.037	0.037	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.894	0.947	10.416	-0.722	-0.722	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.859	0.912	13.036	-0.533	-0.533	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.048	-0.039	10.713	0.145	0.145	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.009	-0.007	5.747	-0.090	-0.090	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.038	-0.011	8.612	-0.113	-0.113	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.810	-0.890	5.236	-0.226	-0.226	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.078	-0.032	8.682	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.008	0.004	11.986	0.023	0.023	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.078	0.013	14.923	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.002	0.005	17.308	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.023	-0.001	20.603	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.003	0.045	22.711	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.005	0.012	25.569	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.061	0.036	28.805	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.036	0.004	30.559	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.031	-0.018	28.405	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.038	-0.036	26.078	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.772	-0.879	26.199	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.796	-0.896	28.737	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.016	-0.010	27.670	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.008	0.013	27.398	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.012	-0.011	22.216	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.010	-0.017	22.648	0.019	0.019	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.031	0.014	22.957	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.038	-0.012	21.404	0.010	0.010	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.003	-0.013	17.589	0.019	0.019	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.807	-0.876	19.044	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.054	-0.015	20.989	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.076	-0.035	17.163	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.079	-0.025	16.710	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.037	0.022	13.022	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.003	0.002	11.897	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.050	-0.068	14.879	0.011	0.011	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.027	-0.018	16.528	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.029	-0.005	18.925	0.022	0.022	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.013	0.008	22.588	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.082	0.040	24.151	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.057	0.028	25.090	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.001	-0.004	27.449	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.000	-0.007	28.305	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.011	-0.014	26.912	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.032	0.026	29.659	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.038	-0.031	32.721	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.086	-0.042	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.020	0.025	32.678	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.828	-0.888	34.500	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.925	0.949	38.029	0.024	0.024	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.759	-0.862	39.784	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.001	0.023	37.460	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.021	-0.020	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.779	0.887	38.694	0.029	0.029	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.043	-0.025	42.076	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.023	-0.009	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.004	-0.007	37.334	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.894	0.946	40.873	0.029	0.029	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.048	-0.017	42.941	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.002	-0.011	41.592	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.037	-0.020	42.668	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.025	-0.010	39.017	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.067	-0.040	43.184	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.023	0.020	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.033	-0.014	45.022	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.806	-0.881	46.597	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.033	0.005	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.001	-0.007	48.865	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.005	-0.004	45.961	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.069	-0.027	48.750	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.028	-0.009	48.584	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.023	-0.009	48.584	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.894	0.938	49.647	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.850	-0.888	52.132	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.008	0.002	55.243	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.003	-0.003	55.656	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.839	-0.937	58.031	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.023	-0.012	61.235	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.055	-0.033	55.364	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.064	0.039	57.811	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.032	-0.031	59.110	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.978	1.002	57.694	0.009	0.009	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.031	-0.015	53.962	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.008	-0.002	57.695	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.891	-0.925	59.967	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.774	0.893	52.458	0.018	0.018	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.054	-0.041	51.959	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.002	-0.018	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.086	-0.029	55.570	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.012	-0.016	58.321	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.848	-0.907	53.982	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.003	0.015	53.266	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.005	-0.012	48.205	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.015	-0.010	49.563	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.902	0.945	43.435	0.025	0.025	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.044	0.022	42.093	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.048	-0.023	40.695	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.007	0.001	37.164	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.021	-0.009	36.997	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.024	0.010	37.123	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.016	0.006	38.123	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.034	0.008	39.705	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.029	-0.010	42.890	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.000	0.006	42.274	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.012	-0.002	43.317	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.011	-0.007	45.832	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.023	0.008	49.574	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.028	-0.011	51.991	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.950	0.959	55.390	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.076	-0.072	58.726	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.796	-0.908	59.567	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.030	-0.023	60.159	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.817	-0.875	57.006	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.042	0.025	54.094	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.038	0.018	55.376	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.871	0.928	56.152	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.035	0.020	51.986	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.019	0.012	51.346	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.920	0.959	51.425	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.820	-0.870	49.283	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.051	0.026	45.824	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.008	-0.002	46.564	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.731	0.856	47.936	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.117	-0.089	43.066	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.739	-0.866	41.551	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.964	-0.974	43.027	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.716	0.802	40.693	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.001	0.012	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	MET	0	-0.031	-0.012	43.449	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.034	-0.014	47.346	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.777	-0.880	44.969	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.020	0.027	49.826	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.821	0.872	50.547	0.021	0.021	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.024	-0.001	49.126	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.924	0.960	50.444	0.028	0.028	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.018	-0.024	49.328	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.780	0.900	45.397	0.054	0.054	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.865	-0.930	41.941	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.048	-0.022	39.908	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.780	-0.903	35.186	-0.066	-0.066	0.000	0.000	0.000	0.000
231	A	232	CYS	0	-0.021	-0.018	34.769	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.017	0.024	29.166	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.016	0.001	29.059	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.004	0.020	22.242	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.015	-0.006	23.845	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.004	-0.009	20.201	0.023	0.023	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.034	0.013	24.572	0.013	0.013	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.037	-0.019	26.432	0.011	0.011	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.041	-0.006	27.653	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.916	0.959	24.294	0.227	0.227	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.034	0.007	29.683	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.014	-0.002	30.828	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.019	-0.015	32.370	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.020	-0.010	35.058	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.031	0.012	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.879	-0.939	37.754	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.009	-0.007	37.815	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.034	-0.020	40.744	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.040	0.024	43.700	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.007	-0.005	42.988	0.003	0.003	0.000	0.000	0.000	0.000
251	A	267	ALA	0	0.021	0.005	39.983	0.001	0.001	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.059	-0.020	40.527	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	269	THR	0	0.034	0.006	36.641	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	270	THR	0	-0.023	-0.009	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	271	THR	0	0.032	0.013	33.863	0.003	0.003	0.000	0.000	0.000	0.000
256	A	272	SER	0	-0.051	-0.012	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	273	VAL	0	0.024	0.017	40.413	0.005	0.005	0.000	0.000	0.000	0.000
258	A	274	ASP	-1	-0.861	-0.923	42.963	-0.057	-0.057	0.000	0.000	0.000	0.000
259	A	275	LEU	0	-0.007	0.006	42.561	0.004	0.004	0.000	0.000	0.000	0.000
260	A	276	SER	0	0.037	0.012	45.701	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.862	-0.936	44.832	-0.075	-0.075	0.000	0.000	0.000	0.000
262	A	278	SER	0	-0.022	-0.016	44.459	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	279	VAL	0	0.023	0.008	44.633	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	280	THR	0	0.003	0.004	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.920	0.948	38.601	0.093	0.093	0.000	0.000	0.000	0.000
266	A	282	GLN	0	-0.045	-0.012	40.632	0.000	0.000	0.000	0.000	0.000	0.000
267	A	283	ILE	0	0.015	0.008	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	284	GLN	0	0.028	0.005	35.409	0.001	0.001	0.000	0.000	0.000	0.000
269	A	285	GLN	0	-0.071	-0.042	36.244	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	286	ILE	0	0.011	-0.005	37.599	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	ALA	0	0.017	0.022	34.612	0.001	0.001	0.000	0.000	0.000	0.000
272	A	288	ILE	0	0.026	0.003	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	289	ASP	-1	-0.821	-0.899	33.695	-0.082	-0.082	0.000	0.000	0.000	0.000
274	A	290	ALA	0	0.021	-0.005	35.993	0.003	0.003	0.000	0.000	0.000	0.000
275	A	291	PHE	0	0.003	0.007	26.249	0.005	0.005	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.873	0.921	31.576	0.092	0.092	0.000	0.000	0.000	0.000
277	A	293	MET	0	-0.102	0.000	32.654	0.004	0.004	0.000	0.000	0.000	0.000
278	A	294	VAL	0	0.014	0.011	31.930	0.005	0.005	0.000	0.000	0.000	0.000
279	A	295	HIS	1	0.788	0.902	30.269	0.061	0.061	0.000	0.000	0.000	0.000
280	A	296	CYS	0	0.038	0.051	28.298	0.000	0.000	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.043	-0.041	23.028	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	298	GLY	0	0.035	0.031	22.199	0.007	0.007	0.000	0.000	0.000	0.000
283	A	299	MET	0	-0.028	-0.022	22.889	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.033	0.013	25.591	0.011	0.011	0.000	0.000	0.000	0.000
285	A	301	ARG	1	0.737	0.851	29.107	0.055	0.055	0.000	0.000	0.000	0.000
286	A	302	VAL	0	-0.033	0.002	31.672	0.007	0.007	0.000	0.000	0.000	0.000
287	A	303	ASP	-1	-0.732	-0.826	35.042	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	304	PHE	0	0.018	-0.026	37.357	0.003	0.003	0.000	0.000	0.000	0.000
289	A	305	PHE	0	0.018	0.013	41.363	0.001	0.001	0.000	0.000	0.000	0.000
290	A	306	VAL	0	-0.011	-0.007	44.146	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	307	THR	0	-0.005	-0.005	46.777	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	PRO	0	0.047	0.005	50.486	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.067	-0.028	53.178	0.000	0.000	0.000	0.000	0.000	0.000
294	A	310	ASN	0	-0.022	-0.015	49.860	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	311	LYS	1	0.937	0.988	48.163	0.043	0.043	0.000	0.000	0.000	0.000
296	A	312	VAL	0	0.025	0.013	42.889	0.001	0.001	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.068	-0.035	45.008	0.001	0.001	0.000	0.000	0.000	0.000
298	A	314	VAL	0	0.042	0.032	38.835	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	315	ASN	0	-0.006	-0.028	40.851	0.005	0.005	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.805	-0.898	36.267	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	317	ILE	0	-0.014	-0.005	32.224	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	318	ASN	0	0.007	-0.005	31.750	0.008	0.008	0.000	0.000	0.000	0.000
303	A	319	THR	0	0.044	0.005	27.525	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	320	ILE	0	-0.048	-0.017	23.635	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	321	PRO	0	-0.001	0.020	26.656	0.007	0.007	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.026	0.018	27.211	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	323	PHE	0	0.064	-0.026	22.534	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	324	THR	0	0.019	0.026	25.010	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	325	ASN	0	0.042	0.015	26.843	0.000	0.000	0.000	0.000	0.000	0.000
310	A	326	ILE	0	-0.001	-0.001	27.854	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	327	SER	0	-0.050	-0.029	28.686	0.007	0.007	0.000	0.000	0.000	0.000
312	A	328	MET	0	0.013	0.009	30.321	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	329	TYR	0	-0.007	-0.008	24.752	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	330	PRO	0	0.029	0.015	25.296	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	331	LYS	1	0.936	0.989	27.206	0.072	0.072	0.000	0.000	0.000	0.000
316	A	332	MET	0	-0.023	-0.005	30.482	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	333	TRP	0	0.017	0.016	26.761	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	334	GLU	-1	-0.862	-0.916	26.007	-0.164	-0.164	0.000	0.000	0.000	0.000
319	A	335	ALA	0	-0.065	-0.032	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	336	SER	0	-0.061	-0.046	30.489	0.008	0.008	0.000	0.000	0.000	0.000
321	A	337	GLY	0	-0.021	-0.002	29.919	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	338	LEU	0	-0.070	-0.032	22.955	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	339	PRO	0	0.020	0.012	23.405	0.009	0.009	0.000	0.000	0.000	0.000
324	A	340	CYS	0	0.015	0.001	22.737	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	341	PRO	0	0.053	0.026	18.444	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	342	ASN	0	0.006	0.002	18.124	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	343	LEU	0	-0.028	0.001	19.650	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	344	LEU	0	-0.001	-0.007	17.018	0.000	0.000	0.000	0.000	0.000	0.000
329	A	345	ASP	-1	-0.759	-0.846	14.672	-0.548	-0.548	0.000	0.000	0.000	0.000
330	A	346	GLN	0	0.045	0.029	15.898	0.008	0.008	0.000	0.000	0.000	0.000
331	A	347	LEU	0	-0.056	-0.025	18.310	0.010	0.010	0.000	0.000	0.000	0.000
332	A	348	ILE	0	0.031	0.006	11.799	0.031	0.031	0.000	0.000	0.000	0.000
333	A	349	GLU	-1	-0.917	-0.963	14.101	-0.545	-0.545	0.000	0.000	0.000	0.000
334	A	350	LEU	0	-0.021	-0.006	15.118	0.028	0.028	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.012	0.008	15.459	0.030	0.030	0.000	0.000	0.000	0.000
336	A	352	ILE	0	0.022	0.003	10.077	0.040	0.040	0.000	0.000	0.000	0.000
337	A	353	ASP	-1	-0.892	-0.943	14.142	-0.355	-0.355	0.000	0.000	0.000	0.000
338	A	354	ARG	1	0.764	0.890	16.811	0.133	0.133	0.000	0.000	0.000	0.000
339	A	355	HIS	0	0.049	0.025	14.216	0.062	0.062	0.000	0.000	0.000	0.000
340	A	356	GLN	0	0.032	0.014	13.397	0.060	0.060	0.000	0.000	0.000	0.000
341	A	357	GLU	-1	-0.894	-0.946	16.663	-0.120	-0.120	0.000	0.000	0.000	0.000
342	A	358	GLN	0	-0.032	-0.029	20.221	0.032	0.032	0.000	0.000	0.000	0.000
343	A	359	GLN	0	-0.005	-0.014	16.532	0.024	0.024	0.000	0.000	0.000	0.000
344	A	360	LYS	1	0.822	0.917	18.559	0.190	0.190	0.000	0.000	0.000	0.000
345	A	361	LEU	0	-0.011	0.008	21.443	0.016	0.016	0.000	0.000	0.000	0.000
346	A	362	ILE	0	0.042	0.024	21.858	0.010	0.010	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.815	0.886	21.753	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	364	CYS	0	-0.064	-0.046	23.858	0.004	0.004	0.000	0.000	0.000	0.000
349	A	365	TYR	0	-0.009	-0.006	26.498	0.006	0.006	0.000	0.000	0.000	0.000
350	A	366	GLU	-1	-0.816	-0.894	24.806	0.064	0.064	0.000	0.000	0.000	0.000
351	A	367	VAL	0	-0.030	-0.017	26.378	0.005	0.005	0.000	0.000	0.000	0.000
352	A	368	LYS	1	0.922	0.954	29.089	0.012	0.012	0.000	0.000	0.000	0.000
353	A	369	ALA	0	-0.028	-0.019	31.622	0.001	0.001	0.000	0.000	0.000	0.000
354	A	370	ARG	0	0.002	0.041	26.672	0.004	0.004	0.000	0.000	0.000	0.000
355	A	371	SER	0	-0.065	-0.020	33.100	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:2:ALA)