FMO DATABASE

FMODB ID: KGKK3

Calculation Name: 1TWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TWD

Chain ID: A

ChEMBL ID:

UniProt ID: P67825

Base Structure: X-ray

Registration Date: 2023-09-22

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2757326.970323
FMO2-HF: Nuclear repulsion	2666608.602471
FMO2-HF: Total energy	-90718.367852
FMO2-MP2: Total energy	-90975.657092

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.
-5.214	1.417	8.194	-5.941	-8.887	-0.028

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 : 0.031 / q_NPA : 0.022

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	LEU	0	0.007	-0.012	3.702	-0.711	1.607	-0.002	-1.233	-1.083	0.007
4	A	5	GLU	-1	-0.780	-0.885	5.960	-0.288	-0.288	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.013	-0.017	8.769	0.136	0.136	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.074	-0.037	11.829	0.033	0.033	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.062	-0.019	14.739	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.045	0.006	17.907	0.016	0.016	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.030	0.009	21.308	0.014	0.014	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.021	0.024	21.602	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.915	-0.967	22.272	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.064	-0.020	19.482	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.064	0.026	17.757	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.019	-0.010	17.748	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.009	0.007	18.138	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.027	0.010	14.035	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.094	0.046	14.307	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.084	-0.052	15.087	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.057	-0.028	14.681	0.041	0.041	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.039	0.023	11.216	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.029	-0.003	9.737	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.842	-0.915	6.423	-2.871	-2.871	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.750	0.848	8.092	0.969	0.969	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.018	-0.007	11.403	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.791	-0.871	13.607	-0.218	-0.218	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.049	-0.036	15.074	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	CYS	0	-0.002	0.002	18.425	0.020	0.020	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.020	0.014	21.030	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.012	-0.004	23.924	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.073	0.032	22.733	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.887	0.932	23.771	0.073	0.073	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.886	-0.934	25.899	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.038	-0.012	21.967	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.012	0.001	20.797	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.032	-0.011	22.072	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.085	0.029	23.884	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.052	-0.006	22.817	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.054	0.026	25.903	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.106	0.041	28.240	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.016	-0.006	29.536	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.005	-0.003	24.752	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.033	0.022	24.026	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.995	0.980	25.633	0.110	0.110	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.026	-0.006	27.146	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.034	-0.002	20.855	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.893	0.955	22.344	0.221	0.221	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.061	-0.025	24.699	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.886	0.941	24.729	0.207	0.207	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.038	-0.010	18.482	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.079	-0.035	18.806	0.014	0.014	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.004	0.017	13.614	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.015	-0.006	12.728	0.076	0.076	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.028	0.012	14.623	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.036	-0.013	13.751	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.011	-0.006	16.865	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.009	0.022	19.014	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.029	-0.018	20.212	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.848	0.922	22.488	0.087	0.087	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.026	0.014	24.959	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.805	0.896	27.880	0.042	0.042	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.059	0.029	26.401	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.044	-0.023	27.035	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.814	-0.895	26.310	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.031	-0.002	21.931	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	CYS	0	-0.020	0.005	26.820	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.008	-0.006	25.642	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.049	0.030	31.374	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.854	-0.947	34.010	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.034	-0.014	35.811	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.827	-0.923	31.632	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.001	-0.002	28.513	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.005	0.004	31.585	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.014	-0.004	32.121	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.048	0.027	26.561	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.010	-0.009	28.151	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.879	-0.921	29.869	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.907	-0.953	26.976	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.051	-0.019	24.596	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.878	0.922	26.363	0.067	0.067	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.002	0.004	28.497	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.047	-0.029	22.074	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.947	0.975	24.701	0.095	0.095	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.952	-0.975	25.747	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.108	-0.049	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.005	0.009	24.715	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.093	-0.041	20.168	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.007	-0.003	16.724	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.074	0.021	16.913	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.038	-0.012	17.697	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.001	0.008	15.218	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.014	-0.021	17.886	0.015	0.015	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.029	0.008	19.536	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.036	-0.016	21.974	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.039	-0.015	22.873	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.775	-0.877	26.691	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.020	-0.047	29.557	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.970	-0.973	31.244	0.016	0.016	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.035	-0.002	27.019	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.035	-0.018	25.889	0.013	0.013	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.042	0.009	22.248	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.829	-0.905	25.241	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.040	0.013	25.507	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.005	0.000	28.096	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.789	0.882	29.466	0.026	0.026	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.015	0.012	21.939	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.866	-0.924	25.886	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.906	0.949	27.950	0.030	0.030	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.013	-0.008	23.772	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.016	0.015	20.619	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.004	0.010	25.033	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.075	-0.041	27.929	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.028	-0.005	22.752	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.028	-0.010	24.241	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.037	-0.027	22.403	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.062	0.001	20.007	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.008	0.006	14.961	0.016	0.016	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.002	-0.001	16.784	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.006	-0.004	13.021	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.046	0.019	15.309	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.077	0.024	15.235	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.921	0.939	15.295	0.021	0.021	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.015	0.024	17.324	0.015	0.015	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.032	-0.001	16.121	0.010	0.010	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.786	-0.888	16.258	0.072	0.072	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.068	-0.023	19.129	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.042	-0.004	21.555	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.031	0.028	23.227	0.011	0.011	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.005	-0.003	23.781	0.019	0.019	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.040	0.015	18.602	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.073	0.029	18.648	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.046	-0.028	20.719	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.003	0.000	19.524	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.005	0.003	15.191	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.050	0.038	18.749	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.001	0.001	21.635	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.026	-0.018	16.996	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.017	0.006	19.010	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.993	-0.987	19.971	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.046	-0.022	21.950	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.030	0.028	20.468	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.095	-0.047	15.831	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.002	0.003	13.793	0.011	0.011	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.814	0.874	8.942	0.484	0.484	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.008	0.004	11.562	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.037	0.007	10.553	0.021	0.021	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.031	-0.030	11.254	0.030	0.030	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.008	-0.031	11.632	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.006	-0.010	13.951	0.022	0.022	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.086	-0.048	15.211	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.917	0.985	17.419	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.003	0.005	18.202	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.864	-0.927	15.827	0.100	0.100	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.052	0.003	10.977	0.020	0.020	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.025	0.000	12.545	0.046	0.046	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.078	-0.054	13.902	0.026	0.026	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.034	-0.007	15.513	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.045	0.020	9.261	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.007	-0.003	12.886	0.041	0.041	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.917	0.972	15.450	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.017	-0.002	9.365	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.031	-0.009	10.680	0.039	0.039	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.936	-0.963	12.391	0.235	0.235	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.049	-0.035	13.460	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.011	-0.002	8.143	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.033	-0.003	12.264	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.095	-0.049	15.117	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.931	0.956	15.975	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.951	-0.972	17.070	0.082	0.082	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.031	0.016	15.422	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.044	-0.003	13.923	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.003	-0.003	7.623	0.053	0.053	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.019	0.006	9.028	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.070	-0.012	6.499	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.030	0.023	6.419	0.006	0.006	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.057	0.012	7.991	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.032	-0.012	10.715	0.036	0.036	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.012	-0.002	13.799	0.037	0.037	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.011	0.020	7.539	0.025	0.025	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.941	0.962	10.781	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.071	0.025	10.282	0.055	0.055	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.980	-0.990	11.304	0.123	0.123	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.004	-0.004	10.997	0.030	0.030	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.043	0.024	4.296	0.025	0.092	-0.001	-0.006	-0.061	0.000
184	A	185	HIS	0	0.039	0.009	6.834	0.226	0.226	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.039	0.029	8.557	0.211	0.211	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.034	-0.026	6.003	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.005	-0.002	2.522	-0.552	-0.287	1.361	-0.420	-1.206	0.000
188	A	189	ASP	-1	-0.903	-0.954	4.866	1.350	1.372	-0.001	-0.003	-0.017	0.000
189	A	190	ALA	0	-0.073	-0.040	7.898	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.000	0.010	5.919	-0.193	-0.193	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.077	-0.035	4.089	-0.256	-0.122	-0.001	-0.033	-0.101	0.000
192	A	193	LEU	0	0.039	0.014	2.690	-0.917	0.775	0.760	-0.916	-1.536	-0.009
193	A	194	GLU	-1	-0.725	-0.837	2.427	-4.088	-2.684	3.555	-2.423	-2.536	-0.024
194	A	195	VAL	0	-0.011	0.000	3.035	0.209	0.640	0.087	0.106	-0.624	0.000
195	A	196	HIS	0	-0.035	-0.031	4.910	-0.258	-0.296	-0.001	-0.002	0.041	0.000
196	A	197	SER	0	0.008	-0.012	8.519	0.123	0.123	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.035	0.009	10.991	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.004	0.009	12.964	0.036	0.036	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.071	0.027	14.809	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.013	0.005	18.532	0.024	0.024	0.000	0.000	0.000	0.000
201	A	202	TRP	0	-0.019	0.001	22.008	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.032	0.013	25.477	0.008	0.008	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.058	-0.011	27.527	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.022	-0.006	31.288	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.017	0.008	32.961	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.041	-0.019	35.542	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.973	0.984	38.769	0.058	0.058	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.023	-0.020	41.697	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.956	0.966	39.957	0.040	0.040	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.079	0.073	44.096	0.003	0.003	0.000	0.000	0.000	0.000
211	A	225	TYR	0	-0.013	0.008	28.844	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	SER	0	-0.099	-0.039	30.111	0.002	0.002	0.000	0.000	0.000	0.000
213	A	227	ARG	1	0.945	0.965	27.598	0.103	0.103	0.000	0.000	0.000	0.000
214	A	228	TYR	0	-0.019	-0.001	18.010	0.016	0.016	0.000	0.000	0.000	0.000
215	A	229	ILE	0	-0.034	-0.026	21.978	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	230	VAL	0	0.033	0.019	16.057	0.012	0.012	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.859	-0.931	16.738	-0.193	-0.193	0.000	0.000	0.000	0.000
218	A	232	GLY	0	0.021	-0.016	15.963	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	233	ALA	0	0.021	0.017	15.697	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	234	ALA	0	0.035	0.016	13.903	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	235	VAL	0	-0.062	-0.030	11.084	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.036	0.020	10.794	-0.134	-0.134	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.988	-0.990	11.609	-0.194	-0.194	0.000	0.000	0.000	0.000
224	A	238	MET	0	-0.047	-0.029	7.615	0.061	0.061	0.000	0.000	0.000	0.000
225	A	239	LYS	1	0.946	0.982	6.302	1.749	1.749	0.000	0.000	0.000	0.000
226	A	240	GLY	0	0.056	0.027	7.257	-0.125	-0.125	0.000	0.000	0.000	0.000
227	A	241	ILE	0	-0.075	-0.039	7.056	0.114	0.114	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.003	0.004	1.965	0.027	0.136	2.439	-0.994	-1.555	-0.002
229	A	243	GLU	-1	-0.960	-0.974	4.682	-0.438	-0.328	-0.001	-0.004	-0.105	0.000
230	A	244	ARG	1	0.902	0.932	6.783	0.419	0.419	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.036	0.001	5.567	0.728	0.728	0.000	0.000	0.000	0.000
232	A	246	GLN	0	0.005	0.015	4.222	-0.313	-0.196	-0.001	-0.013	-0.104	0.000
233	A	247	ALA	0	-0.082	-0.029	6.985	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.942	0.972	10.327	-0.207	-0.207	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)