FMO DATABASE

FMODB ID: YZM82

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2492181.291902
FMO2-HF: Nuclear repulsion	2406644.158052
FMO2-HF: Total energy	-85537.13385
FMO2-MP2: Total energy	-85783.332058

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.
-2.344	2.878	2.911	-3.277	-4.856	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 : 0.012 / q_NPA : 0.003

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	0.839	0.916	2.382	-4.348	0.349	0.995	-2.786	-2.906	0.004
4	A	4	ILE	0	0.018	0.017	4.033	-0.693	-0.554	0.002	-0.054	-0.087	0.000
5	A	5	SER	0	0.041	0.017	6.757	0.631	0.631	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.010	0.012	8.501	-0.214	-0.214	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.035	0.013	10.942	0.110	0.110	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.042	0.015	10.814	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.899	0.926	13.285	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.044	-0.022	15.665	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.034	0.008	14.360	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.003	0.001	16.034	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.086	-0.047	18.318	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.039	-0.014	19.644	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.004	20.682	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.080	-0.062	16.508	0.039	0.039	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.041	0.001	16.136	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.010	0.008	14.349	0.053	0.053	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.014	-0.013	9.836	0.070	0.070	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.018	0.008	10.344	0.268	0.268	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.795	-0.863	6.803	1.888	1.888	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.013	-0.004	5.200	1.882	1.882	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.005	-0.001	3.733	-0.916	-0.412	0.011	-0.155	-0.360	0.001
24	A	24	GLY	0	-0.015	-0.002	5.988	-0.759	-0.759	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.028	-0.008	9.196	-0.452	-0.452	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.006	0.012	10.836	0.177	0.177	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.017	0.013	10.568	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.003	-0.012	12.120	-0.245	-0.245	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.004	0.004	13.378	0.157	0.157	0.000	0.000	0.000	0.000
30	A	30	LYS	1	1.025	0.999	11.063	-1.554	-1.554	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.905	-0.954	15.265	0.723	0.723	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.024	-0.023	18.241	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.035	-0.013	15.340	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.904	-0.953	17.349	0.440	0.440	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.068	-0.033	20.080	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.043	-0.021	18.318	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.025	0.019	18.975	0.039	0.039	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.060	-0.018	14.216	0.057	0.057	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.028	0.001	11.726	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.018	-0.021	10.096	0.199	0.199	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.039	-0.034	6.610	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.949	-0.959	10.034	0.635	0.635	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.850	0.931	12.538	-0.252	-0.252	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.047	0.006	12.534	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.007	0.009	18.207	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.009	-0.017	20.687	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.049	0.013	16.051	0.051	0.051	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.034	0.036	15.759	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.005	-0.019	13.617	0.060	0.060	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.015	-0.007	10.639	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.011	0.005	11.080	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.015	-0.002	10.786	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.016	-0.013	13.522	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.037	-0.017	17.025	0.024	0.024	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.019	0.004	16.872	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.053	-0.023	19.981	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.856	-0.945	23.295	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.055	-0.029	25.266	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.033	-0.010	20.113	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.859	0.908	20.610	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.003	0.023	19.450	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	CYS	0	0.014	-0.001	17.226	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.037	-0.009	17.747	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.006	0.001	16.709	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.081	0.047	15.529	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.057	-0.030	9.878	0.055	0.055	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.007	-0.007	7.190	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.014	0.013	4.780	0.202	0.299	-0.001	-0.011	-0.084	0.000
69	A	69	GLY	0	-0.007	-0.004	2.279	-3.021	-2.373	1.827	-1.528	-0.947	0.001
70	A	70	GLN	0	0.026	0.000	2.980	3.228	2.365	0.077	1.257	-0.472	-0.002
71	A	71	SER	0	-0.034	-0.002	5.336	0.431	0.431	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.022	0.004	7.407	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.050	-0.026	7.764	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.020	0.007	12.787	0.116	0.116	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.018	0.001	16.398	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.005	-0.007	17.846	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.023	0.006	20.217	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.015	0.002	23.483	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.030	-0.011	18.993	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.047	-0.013	17.444	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.030	14.132	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.010	-0.020	12.546	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.009	-0.001	14.621	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.036	-0.007	14.974	0.039	0.039	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.043	0.020	17.199	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.761	-0.825	18.410	0.274	0.274	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.029	-0.033	17.944	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.023	-0.007	21.716	0.029	0.029	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.833	-0.905	24.655	0.209	0.209	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.065	-0.033	23.305	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.919	0.945	24.375	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.007	0.020	23.624	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.846	0.897	24.165	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	0.004	24.542	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.024	0.009	20.399	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.005	24.618	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.834	-0.914	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.020	-0.030	23.394	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.063	-0.010	24.320	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.024	0.004	19.428	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.024	-0.032	19.049	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.039	-0.023	18.436	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.057	0.017	16.160	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.713	0.817	17.040	0.150	0.150	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.028	-0.016	19.649	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.768	-0.886	14.321	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.068	-0.011	15.441	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.058	-0.028	16.475	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.008	0.022	19.740	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.891	0.919	21.388	0.120	0.120	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.001	0.015	24.236	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.010	-0.011	24.969	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.043	-0.015	21.634	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.754	-0.863	24.681	-0.225	-0.225	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.751	-0.866	27.561	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.021	-0.004	30.170	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.734	-0.856	26.879	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.921	-0.945	30.525	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.808	0.872	32.682	0.151	0.151	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.024	-0.002	32.770	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.016	0.001	32.830	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.001	-0.005	34.855	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.019	0.005	37.837	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.769	0.887	36.531	0.080	0.080	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.084	0.040	37.666	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.830	0.874	39.097	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.016	0.002	36.367	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.066	-0.009	33.193	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.039	0.041	34.020	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.010	0.024	36.123	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.868	-0.915	37.739	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.000	-0.011	40.946	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.005	0.005	43.428	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.922	0.930	46.090	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.039	0.037	47.195	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.017	0.015	43.181	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.036	-0.025	37.797	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.020	39.975	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.056	0.024	37.305	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.047	-0.029	34.090	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.018	-0.018	32.186	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.038	0.041	28.045	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.021	0.012	23.084	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.016	-0.005	27.204	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.074	-0.038	29.034	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.001	0.004	31.778	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.054	-0.025	33.729	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.035	0.013	29.339	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.006	0.014	29.408	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.040	0.008	28.272	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.027	-0.010	24.605	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.005	0.000	24.138	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.009	0.011	22.540	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.005	-0.004	18.246	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.850	-0.914	20.116	0.176	0.176	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.052	-0.017	21.948	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.035	-0.036	23.136	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.021	0.012	25.173	0.018	0.018	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.025	-0.013	27.087	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.027	0.018	28.362	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.033	-0.006	31.377	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.032	0.012	33.781	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.062	-0.048	35.826	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.019	0.025	37.683	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.043	0.010	39.723	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.005	-0.001	41.429	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.891	0.950	44.330	0.034	0.034	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.020	0.010	43.010	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.002	-0.008	40.311	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.008	-0.002	38.637	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.016	0.019	37.380	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.011	-0.005	34.319	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.030	-0.004	34.169	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.009	-0.024	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.005	-0.003	27.481	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.003	0.011	25.443	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.712	-0.870	20.807	-0.132	-0.132	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.004	0.002	23.249	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.013	-0.031	23.844	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.055	0.031	25.460	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.009	-0.003	28.394	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.045	-0.035	26.630	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.023	-0.026	28.486	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.790	-0.908	31.980	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.012	-0.001	32.301	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.007	-0.004	31.172	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.051	-0.028	35.558	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.063	-0.032	38.826	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.017	0.016	41.344	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.853	-0.933	43.224	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.055	-0.039	45.817	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.021	-0.006	45.921	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.016	0.001	44.647	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.936	0.985	40.622	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.030	0.016	38.589	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.005	-0.025	35.535	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.851	0.924	32.475	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.043	0.025	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.025	0.006	25.922	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.020	0.027	23.451	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.743	-0.853	19.656	0.039	0.039	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.030	-0.010	18.985	0.031	0.031	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.870	0.935	23.353	-0.103	-0.103	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.023	-0.016	25.421	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	CYS	0	0.013	0.007	27.982	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.829	0.911	30.840	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.012	0.005	32.800	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.019	0.013	35.033	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.027	0.000	37.468	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	TRP	0	-0.001	0.009	39.880	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.900	0.937	42.694	0.019	0.019	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.033	-0.024	43.024	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.028	0.037	43.017	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.047	-0.043	39.060	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.008	0.004	32.610	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.029	0.023	34.691	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.043	0.013	29.933	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.033	0.032	32.917	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.756	-0.868	26.938	0.091	0.091	0.000	0.000	0.000	0.000

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