FMO DATABASE

FMODB ID: 76YMK

Calculation Name: 1TE5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TE5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I437

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	OptAll
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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3356278.94328
FMO2-HF: Nuclear repulsion	3258482.967508
FMO2-HF: Total energy	-97795.975773
FMO2-MP2: Total energy	-98084.444735

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:3:CYS)

Summations of interaction energy for fragment #1(A:3:CYS)

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.
-26.955	-26.758	27.612	-12.491	-15.32	-0.077

Interaction energy analysis for fragmet #1(A:3:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.072 / q_NPA : -0.062

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	5	LEU	0	0.005	-0.010	3.869	-1.159	0.041	-0.014	-0.547	-0.639	0.001
4	A	6	LEU	0	-0.009	-0.011	4.562	0.643	0.731	-0.001	-0.010	-0.077	0.000
5	A	7	GLY	0	0.003	-0.002	6.870	-0.206	-0.206	0.000	0.000	0.000	0.000
6	A	8	MET	0	-0.070	-0.013	10.464	0.130	0.130	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.024	0.011	13.238	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.049	0.014	16.865	0.039	0.039	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.022	-0.011	19.511	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.027	0.032	22.370	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.014	-0.012	21.762	0.014	0.014	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.039	0.028	18.333	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.852	-0.929	19.143	0.087	0.087	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.014	-0.012	12.991	0.036	0.036	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.010	0.013	15.201	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.051	0.012	9.140	0.024	0.024	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.047	-0.035	11.282	0.032	0.032	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.003	0.003	9.459	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.013	-0.003	10.595	0.088	0.088	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.020	0.020	12.471	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.024	-0.001	15.036	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.038	-0.011	14.647	0.062	0.062	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.003	0.001	16.487	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.834	0.911	11.199	0.404	0.404	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.009	-0.012	15.643	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.015	0.008	13.034	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.012	0.000	9.545	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.039	-0.030	9.544	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.013	0.019	11.799	0.086	0.086	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.043	-0.033	15.375	0.020	0.020	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.045	-0.034	12.707	0.120	0.120	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.818	0.873	11.102	0.508	0.508	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.804	-0.882	9.579	-1.045	-1.045	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.019	0.015	11.528	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	37	TRP	0	-0.047	-0.022	10.112	-0.248	-0.248	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.077	0.010	11.059	0.152	0.152	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.049	-0.022	10.996	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.007	0.004	13.404	0.014	0.014	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.006	0.005	15.273	0.032	0.032	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.011	0.031	17.719	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.790	-0.861	21.115	0.016	0.016	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.029	0.018	24.275	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.957	0.962	24.932	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.005	0.016	26.248	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.013	-0.009	20.454	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.765	0.854	20.597	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.019	0.004	17.333	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.025	-0.015	16.662	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.029	-0.020	15.194	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.798	-0.877	15.169	-0.281	-0.281	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.031	0.006	14.997	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.002	-0.004	14.894	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.011	0.014	15.973	0.070	0.070	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.021	-0.012	17.077	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.014	-0.016	19.402	0.032	0.032	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.769	-0.859	16.008	-0.376	-0.376	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.020	-0.031	18.193	0.051	0.051	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.810	-0.895	19.737	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.003	0.007	17.802	0.017	0.017	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.039	0.016	15.399	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.824	0.892	16.173	0.176	0.176	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.033	-0.020	18.886	0.023	0.023	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.006	0.003	13.996	0.030	0.030	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.010	-0.003	14.633	0.029	0.029	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.849	0.925	17.181	0.116	0.116	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.020	-0.005	20.071	0.013	0.013	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.002	-0.014	19.825	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.026	-0.001	15.657	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.852	0.937	19.024	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.063	-0.027	17.911	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.851	-0.928	19.334	0.137	0.137	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.030	-0.027	17.172	0.040	0.040	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.030	-0.018	12.389	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.006	-0.007	11.984	0.079	0.079	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.015	0.002	10.375	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.049	-0.023	7.286	0.111	0.111	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.017	-0.011	5.365	0.333	0.333	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.852	0.881	2.435	3.627	3.838	1.172	-0.429	-0.954	0.000
79	A	81	GLN	0	-0.019	0.001	7.694	0.024	0.024	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.037	0.016	9.617	0.052	0.052	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.048	-0.031	10.910	0.060	0.060	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.048	-0.022	14.068	0.066	0.066	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.001	0.004	16.124	0.019	0.019	0.000	0.000	0.000	0.000
84	A	86	LYN	0	-0.009	-0.002	19.049	0.007	0.007	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.022	0.009	18.640	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.020	0.011	20.280	0.030	0.030	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.015	-0.011	19.517	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.019	-0.004	20.301	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.011	-0.035	18.466	0.031	0.031	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.047	-0.013	15.143	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	93	HIS	0	0.029	0.036	12.527	0.088	0.088	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.004	-0.010	13.260	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.015	0.006	15.070	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.040	0.011	18.722	0.027	0.027	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.747	0.857	21.532	0.039	0.039	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.748	-0.864	25.015	0.030	0.030	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.029	-0.001	27.250	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.010	0.005	28.610	0.009	0.009	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.044	-0.021	31.311	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.715	0.811	24.775	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.003	-0.002	23.953	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	TRP	0	0.018	0.010	22.272	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.011	-0.017	16.374	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.007	-0.009	16.523	0.044	0.044	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.018	0.010	11.605	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	108	HIS	0	-0.010	0.013	12.630	0.054	0.054	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.008	0.000	6.147	0.293	0.293	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.040	0.019	9.889	0.109	0.109	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.025	-0.021	11.237	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.015	0.001	14.773	0.039	0.039	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.035	0.013	18.371	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.862	-0.930	21.683	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.009	0.016	21.941	0.016	0.016	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.020	0.010	24.041	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.007	0.013	24.813	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.895	0.940	27.697	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	119	PRO	0	-0.007	-0.010	30.517	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.020	0.017	30.993	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.036	-0.019	32.073	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.029	-0.030	27.645	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.856	0.912	28.156	0.029	0.029	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.035	0.013	23.909	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.060	-0.035	24.621	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.005	0.009	22.803	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.870	-0.936	22.444	-0.156	-0.156	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.015	0.013	17.077	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.871	-0.950	18.311	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.018	-0.032	15.071	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.701	-0.829	17.586	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.005	0.005	20.465	0.019	0.019	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.010	-0.006	19.296	0.013	0.013	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.018	0.003	19.703	0.018	0.018	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.028	-0.009	21.432	0.009	0.009	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.793	-0.875	24.786	0.022	0.022	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.036	0.024	20.853	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.027	0.013	24.026	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.046	-0.025	26.452	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.686	0.794	26.424	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.008	0.012	25.782	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.881	0.944	29.074	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.900	0.945	31.868	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.053	-0.015	31.829	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.008	-0.012	30.575	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.007	0.005	33.218	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.910	-0.952	35.178	0.025	0.025	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.023	-0.020	32.354	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.018	-0.001	31.068	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.002	-0.001	30.636	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.077	0.042	24.155	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.874	-0.954	27.040	0.126	0.126	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.057	-0.030	28.806	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.014	0.009	25.616	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.019	0.015	22.523	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.003	0.002	25.133	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.021	0.010	26.853	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.005	0.011	21.487	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.035	0.023	21.938	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.041	-0.037	22.812	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.028	-0.004	22.975	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	162	CYS	0	-0.031	-0.006	18.598	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.806	-0.891	19.891	0.148	0.148	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.863	-0.889	22.148	0.020	0.020	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.043	-0.062	19.690	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.836	0.917	17.683	-0.187	-0.187	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.877	0.960	19.133	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.739	0.844	21.230	0.005	0.005	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.017	0.008	17.735	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.025	0.006	11.043	0.030	0.030	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.055	0.009	13.897	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.076	0.046	8.377	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.009	-0.015	11.608	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.033	0.018	9.206	0.081	0.081	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.013	-0.014	13.526	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.026	0.000	17.149	0.020	0.020	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.785	-0.895	19.239	0.081	0.081	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.011	0.004	21.179	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.872	-0.886	21.771	0.103	0.103	0.000	0.000	0.000	0.000
178	A	180	TRP	0	-0.010	-0.008	20.230	0.026	0.026	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.031	-0.008	13.146	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.022	0.006	17.265	0.034	0.034	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.025	-0.013	12.817	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.055	0.009	13.834	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.060	0.006	12.142	0.109	0.109	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.007	-0.026	12.439	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.119	-0.037	10.317	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.899	0.931	5.039	0.306	0.306	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.039	0.018	7.685	0.225	0.225	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.014	0.009	7.462	-0.354	-0.354	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.012	0.002	8.876	0.111	0.111	0.000	0.000	0.000	0.000
190	A	192	ILE	0	0.001	0.007	10.758	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.025	-0.024	13.078	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.854	0.935	14.827	-0.392	-0.392	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.820	0.852	18.008	-0.285	-0.285	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.008	0.039	21.820	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.043	-0.017	24.544	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.046	-0.040	19.925	0.024	0.024	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.027	0.020	21.312	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.027	-0.012	18.903	0.025	0.025	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.014	-0.010	14.223	0.019	0.019	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.809	0.865	11.437	-0.315	-0.315	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.023	0.008	7.613	0.154	0.154	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.827	0.891	5.365	-3.126	-3.066	-0.001	-0.018	-0.041	0.000
203	A	205	ASP	-1	-0.751	-0.839	2.734	-2.758	-0.552	0.917	-1.109	-2.014	-0.009
204	A	206	ALA	0	-0.024	-0.018	3.985	-0.082	0.062	0.003	0.019	-0.166	0.000
205	A	207	ASP	-1	-0.829	-0.901	6.243	-0.617	-0.617	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.009	0.010	5.624	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.032	-0.005	6.792	0.317	0.317	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.007	-0.009	7.845	-0.136	-0.136	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.754	-0.830	10.372	0.416	0.416	0.000	0.000	0.000	0.000
210	A	212	PHE	0	0.015	0.001	10.781	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.043	-0.037	15.990	0.009	0.009	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.012	0.003	19.416	0.031	0.031	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.885	-0.930	22.167	0.179	0.179	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.074	-0.057	23.635	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.052	-0.051	25.891	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.031	-0.026	26.931	0.012	0.012	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.878	-0.943	27.712	0.133	0.133	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.781	-0.837	22.373	0.180	0.180	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.034	-0.028	20.232	0.016	0.016	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.017	-0.007	15.586	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.021	-0.011	13.730	0.044	0.044	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.014	0.004	8.514	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.001	-0.014	9.214	0.064	0.064	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.012	0.002	3.804	-0.318	-0.225	0.001	-0.022	-0.073	0.000
225	A	227	THR	0	0.015	0.018	2.585	-2.886	-2.117	2.397	-1.179	-1.988	0.017
226	A	228	GLU	-1	-0.848	-0.923	1.956	-22.927	-27.869	20.439	-8.432	-7.065	-0.083
227	A	229	PRO	0	0.014	0.000	4.573	0.779	1.015	0.000	-0.027	-0.208	0.000
228	A	230	LEU	0	0.027	0.028	2.357	-0.252	-0.126	2.700	-0.730	-2.096	-0.003
229	A	231	THR	0	-0.016	-0.003	5.695	-0.339	-0.333	-0.001	-0.007	0.001	0.000
230	A	232	ASP	-1	-0.856	-0.911	8.417	0.664	0.664	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.074	-0.060	10.328	0.073	0.073	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.891	-0.943	12.595	0.608	0.608	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.019	-0.023	14.556	-0.091	-0.091	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.020	-0.013	7.348	0.174	0.174	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.029	0.006	12.500	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.003	-0.014	9.204	0.166	0.166	0.000	0.000	0.000	0.000
237	A	239	GLN	0	-0.020	-0.012	11.555	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	240	GLN	0	-0.042	-0.034	12.624	0.006	0.006	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.029	-0.044	15.310	0.016	0.016	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.002	-0.011	16.164	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.861	-0.901	16.311	0.344	0.344	0.000	0.000	0.000	0.000
242	A	244	TRP	0	0.030	0.018	16.009	0.071	0.071	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.018	-0.009	16.111	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.012	0.003	17.865	0.003	0.003	0.000	0.000	0.000	0.000
245	A	247	TRP	0	0.015	0.004	14.636	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	248	TRP	0	0.036	-0.004	19.122	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.038	0.029	21.782	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.018	0.013	18.222	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	GLU	-1	-0.756	-0.832	18.998	0.281	0.281	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.056	-0.033	18.937	0.005	0.005	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.007	0.011	21.193	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.007	-0.013	22.424	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.916	0.962	20.005	-0.310	-0.310	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:CYS)