FMO DATABASE

FMODB ID: 52Q1Z

Calculation Name: 5F17-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F17

Chain ID: A

ChEMBL ID:

UniProt ID: P19811

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2491798.671612
FMO2-HF: Nuclear repulsion	2406262.369519
FMO2-HF: Total energy	-85536.302093
FMO2-MP2: Total energy	-85782.462693

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:1:SER)

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

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.
-1.463	2.794	3.204	-2.813	-4.648	0.004

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	3	LYS	1	0.944	0.997	2.176	-4.491	-0.214	1.290	-2.646	-2.921	0.003
4	A	4	ILE	0	0.007	0.017	3.923	-0.639	-0.564	0.000	-0.003	-0.072	0.000
5	A	5	SER	0	0.055	0.013	6.956	0.572	0.572	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.014	0.018	8.614	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.040	0.010	10.983	0.090	0.090	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.057	0.021	10.905	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.909	0.953	13.262	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.052	-0.027	15.723	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.006	-0.001	14.473	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.041	0.021	15.935	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.094	-0.047	18.295	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.021	-0.009	19.401	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.012	20.696	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.068	-0.030	16.456	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.035	-0.004	16.142	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.008	0.001	14.381	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.003	-0.027	9.801	0.084	0.084	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.017	0.011	10.274	0.213	0.213	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.831	-0.925	6.573	2.128	2.128	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.026	-0.009	5.105	2.006	2.078	-0.001	-0.001	-0.070	0.000
23	A	23	PRO	0	-0.013	-0.002	3.591	-0.684	-0.324	0.006	-0.080	-0.286	0.000
24	A	24	GLY	0	-0.012	-0.004	6.172	-0.609	-0.609	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.040	-0.014	9.089	-0.372	-0.372	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.009	0.010	10.961	0.124	0.124	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.022	0.019	10.682	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.003	-0.015	12.096	-0.223	-0.223	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.001	0.007	13.209	0.163	0.163	0.000	0.000	0.000	0.000
30	A	30	LYS	1	1.034	0.994	10.817	-1.541	-1.541	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.903	-0.948	15.077	0.663	0.663	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.027	-0.023	18.008	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.037	-0.016	15.195	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.911	-0.953	17.287	0.486	0.486	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.059	-0.032	20.161	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.045	-0.016	18.472	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.018	0.016	19.007	0.042	0.042	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.057	-0.019	14.230	0.045	0.045	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.039	0.004	11.745	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.016	0.013	10.085	0.167	0.167	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.071	-0.067	6.597	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.968	-0.970	9.971	0.810	0.810	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.901	0.954	12.520	-0.324	-0.324	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.027	0.000	12.439	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.017	-0.005	18.228	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.035	0.003	20.690	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.023	0.018	16.131	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.026	0.035	15.605	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.029	-0.009	13.623	0.104	0.104	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.022	-0.010	10.600	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.003	0.006	10.954	0.054	0.054	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.028	0.002	10.453	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.017	-0.014	13.363	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.040	-0.017	16.866	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.033	0.001	16.852	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.053	-0.009	19.855	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.855	-0.953	23.175	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.021	24.986	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.038	-0.002	19.855	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.930	0.964	20.657	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.027	19.620	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	CYS	0	0.008	-0.008	17.402	0.029	0.029	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.024	0.001	17.911	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.013	0.002	16.842	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.076	0.041	15.629	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.062	-0.033	10.060	0.137	0.137	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.009	-0.010	7.240	0.023	0.023	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.012	0.013	4.654	0.204	0.293	-0.001	-0.009	-0.079	0.000
69	A	69	GLY	0	-0.015	-0.006	2.235	-2.195	-1.877	1.851	-1.365	-0.804	0.003
70	A	70	GLN	0	0.031	0.001	2.964	2.536	1.602	0.059	1.291	-0.416	-0.002
71	A	71	SER	0	-0.033	-0.005	5.488	0.268	0.268	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.022	0.010	7.531	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.042	-0.026	7.906	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.012	0.003	12.885	0.107	0.107	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.029	-0.005	16.519	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.014	0.001	17.974	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.018	0.006	20.372	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.012	0.002	23.639	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.027	-0.008	19.146	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.057	-0.024	17.634	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.023	14.255	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.014	-0.019	12.748	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.015	0.004	14.812	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.038	-0.008	14.999	0.046	0.046	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.021	0.002	17.097	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.825	-0.903	18.334	0.282	0.282	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.017	-0.022	17.938	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.007	-0.010	21.675	0.026	0.026	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.864	-0.928	24.635	0.206	0.206	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.066	-0.030	23.293	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.918	0.944	24.361	-0.155	-0.155	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.015	0.016	23.540	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.892	0.947	24.090	-0.217	-0.217	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	0.006	24.453	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.011	0.004	20.490	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.003	24.701	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.889	-0.960	25.399	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.020	-0.038	23.449	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.075	-0.014	24.432	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.008	-0.001	19.192	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.018	-0.023	19.130	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.043	-0.019	18.514	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.052	0.017	16.207	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.722	0.826	17.086	0.128	0.128	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.013	0.008	19.603	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.803	-0.919	14.403	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.079	-0.014	15.678	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.044	-0.025	16.620	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.008	0.016	19.888	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.900	0.926	21.491	0.122	0.122	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.001	0.016	24.318	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.012	-0.006	25.060	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.046	-0.010	21.855	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.763	-0.883	24.743	-0.197	-0.197	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.863	-0.953	27.593	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.076	-0.024	30.274	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.751	-0.874	27.103	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.925	-0.952	30.633	-0.123	-0.123	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.963	0.969	32.761	0.118	0.118	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.042	-0.007	32.882	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.025	-0.008	32.941	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.003	-0.001	34.935	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.026	0.000	37.934	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.817	0.913	36.909	0.066	0.066	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.085	0.043	37.732	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.834	0.877	39.142	0.037	0.037	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.017	0.000	36.510	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.046	0.002	33.615	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.032	0.040	34.057	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.015	0.024	36.280	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.864	-0.913	37.776	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.006	-0.011	41.221	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	-0.004	43.518	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.935	0.938	46.088	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.021	0.026	47.311	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.025	0.016	43.113	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.032	-0.021	37.903	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.019	39.975	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.058	0.025	37.317	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.041	-0.026	34.041	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.011	-0.009	32.194	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.039	0.043	28.043	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.017	0.010	23.206	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.019	-0.004	27.236	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.070	-0.036	29.178	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.001	0.005	31.934	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.059	-0.028	33.887	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.023	0.008	29.401	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.009	0.015	29.581	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.038	0.004	28.524	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.022	-0.010	24.827	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.014	-0.006	24.354	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.006	0.017	22.470	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.001	-0.007	18.239	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.912	-0.954	20.060	0.144	0.144	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.032	-0.012	21.936	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.025	-0.029	23.140	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.042	0.022	25.138	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.028	-0.011	27.052	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.024	0.020	28.298	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.040	-0.013	31.317	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.036	0.013	33.875	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.058	-0.043	35.914	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.031	0.030	37.871	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.036	0.007	39.946	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.005	0.001	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.895	0.950	44.512	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.014	0.008	43.234	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.009	-0.015	40.456	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.008	-0.001	38.563	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.018	0.019	37.312	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.011	-0.003	34.265	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.030	-0.002	33.925	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.017	-0.024	31.045	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.001	-0.007	27.402	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.005	0.007	25.362	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.702	-0.871	20.983	-0.106	-0.106	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.025	0.011	23.308	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.014	-0.018	23.990	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.057	0.009	25.556	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.008	-0.010	28.547	0.014	0.014	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.034	-0.018	26.715	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.025	-0.027	28.861	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.862	-0.946	32.082	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.013	-0.001	32.406	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.011	-0.008	30.993	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.054	-0.036	35.723	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.039	-0.008	38.929	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.038	0.001	41.400	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.873	-0.942	43.331	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.048	-0.040	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.024	-0.012	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.012	0.000	44.715	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.987	1.007	40.473	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.013	0.016	38.518	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.004	-0.018	35.517	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.852	0.922	32.252	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.050	0.031	29.580	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.030	-0.001	25.547	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.019	0.032	23.347	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.739	-0.857	19.710	0.045	0.045	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.030	-0.009	19.392	0.029	0.029	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.930	0.972	23.405	-0.106	-0.106	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.030	-0.022	25.443	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	CYS	0	0.009	0.003	27.983	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.852	0.930	30.870	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.006	0.008	33.000	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.027	0.006	35.086	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.032	0.001	37.614	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	TRP	0	0.000	0.011	39.946	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.943	0.960	42.766	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.045	-0.028	43.114	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.029	0.041	43.127	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.057	-0.050	39.011	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.008	0.005	32.697	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.043	0.027	34.726	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.046	0.014	30.307	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.013	0.009	32.918	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.790	-0.885	26.922	0.083	0.083	0.000	0.000	0.000	0.000

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