FMO DATABASE

FMODB ID: V56L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2498212.991479
FMO2-HF: Nuclear repulsion	2412675.439978
FMO2-HF: Total energy	-85537.551501
FMO2-MP2: Total energy	-85783.813139

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.
1.207	2.627	3.186	-1.01	-3.594	0.003

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 : 0.013 / q_NPA : -0.010

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	0.812	0.900	2.647	-0.552	2.329	0.266	-1.397	-1.750	0.001
4	A	4	ILE	0	0.006	0.012	4.223	-0.894	-0.811	-0.001	-0.014	-0.068	0.000
5	A	5	SER	0	0.016	0.001	7.165	0.399	0.399	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.001	0.002	8.993	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.016	0.020	11.097	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.033	0.022	11.082	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.812	0.878	13.527	0.434	0.434	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.018	-0.001	15.974	0.046	0.046	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.052	0.014	14.773	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.028	-0.016	15.927	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.065	-0.041	18.391	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.051	-0.013	19.481	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.002	0.008	21.094	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.087	-0.072	16.420	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.037	0.005	16.275	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.003	0.010	14.439	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.018	-0.001	9.596	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.032	0.001	10.869	0.069	0.069	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.789	-0.854	7.014	0.396	0.396	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.010	0.004	5.070	0.254	0.328	-0.001	-0.001	-0.071	0.000
23	A	23	PRO	0	-0.013	-0.013	3.405	-0.389	0.050	0.017	-0.119	-0.336	0.000
24	A	24	GLY	0	-0.019	0.001	6.380	-0.217	-0.217	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.014	-0.007	9.182	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.016	0.001	11.261	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.019	0.014	10.650	0.036	0.036	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	-0.006	12.154	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.002	0.007	13.258	0.088	0.088	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.928	0.938	11.686	-0.578	-0.578	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.814	-0.906	15.198	0.348	0.348	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.031	-0.019	18.158	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.002	0.003	15.322	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.913	-0.965	17.341	0.116	0.116	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.071	-0.033	19.944	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.045	-0.025	18.182	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.015	0.009	18.662	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.052	-0.011	13.853	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.016	0.010	11.700	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.006	-0.029	9.951	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.034	-0.031	6.867	-0.238	-0.238	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.911	-0.938	9.590	0.211	0.211	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.843	0.917	12.383	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.048	0.009	12.181	0.042	0.042	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.008	-0.002	18.119	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.001	-0.014	20.646	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.064	0.003	15.985	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.044	0.028	15.673	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.004	-0.003	13.683	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.018	-0.012	11.010	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.000	-0.014	11.428	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.017	0.004	11.754	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.007	-0.011	13.863	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.031	-0.005	17.225	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.021	-0.004	17.038	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.046	-0.020	20.270	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.855	-0.930	23.635	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.053	-0.038	24.964	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.038	-0.021	20.086	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.900	0.929	21.263	0.173	0.173	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.008	0.009	20.114	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.012	-0.010	18.022	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.023	0.006	18.394	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.002	-0.008	17.075	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.073	0.046	15.676	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.041	-0.025	10.274	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.000	0.011	6.881	0.188	0.188	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.011	0.000	5.027	0.157	0.157	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.017	0.007	2.241	-2.248	-1.968	2.746	-2.092	-0.934	0.006
70	A	70	GLN	0	-0.009	-0.016	2.737	3.915	1.578	0.159	2.613	-0.435	-0.004
71	A	71	SER	0	-0.032	0.004	5.658	0.718	0.718	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.025	0.011	7.680	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.043	-0.022	8.149	0.088	0.088	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.004	0.001	12.999	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.018	-0.007	16.619	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.022	0.008	18.259	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.017	0.000	20.568	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.010	0.001	24.092	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.032	-0.008	19.692	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.047	-0.018	18.158	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	-0.031	14.669	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.012	-0.024	12.951	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.001	-0.004	15.351	0.050	0.050	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.022	-0.002	15.265	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.025	0.017	17.198	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.759	-0.818	18.267	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.024	-0.033	18.110	0.018	0.018	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.027	0.006	21.604	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.853	-0.916	24.373	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.031	-0.009	23.531	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.893	0.936	24.564	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.022	0.021	23.355	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.826	0.880	23.759	0.079	0.079	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.014	24.189	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.003	0.007	20.503	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.004	24.951	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.853	-0.918	25.741	-0.157	-0.157	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.037	-0.035	23.882	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.034	0.002	25.081	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.015	0.003	19.911	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.031	-0.045	19.577	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.041	-0.023	19.037	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.060	0.015	16.299	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.695	0.807	17.033	0.241	0.241	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.009	-0.009	19.794	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.759	-0.876	14.349	-0.459	-0.459	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.048	-0.017	15.642	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.040	-0.024	17.058	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.008	0.024	20.168	0.043	0.043	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.863	0.908	21.817	0.215	0.215	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.014	0.022	24.801	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.011	-0.001	25.570	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.044	-0.024	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.769	-0.866	24.985	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.737	-0.856	28.046	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.006	0.006	30.813	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.739	-0.847	26.994	-0.219	-0.219	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.929	-0.942	30.700	-0.135	-0.135	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.802	0.861	32.978	0.119	0.119	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.011	0.003	32.934	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.030	0.008	32.923	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.004	-0.011	34.925	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.027	-0.009	38.106	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.736	0.852	36.831	0.118	0.118	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.078	0.049	38.060	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.826	0.866	38.695	0.081	0.081	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.036	-0.001	36.337	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.067	-0.004	33.264	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.044	0.042	33.849	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.045	0.035	35.878	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.883	-0.921	37.605	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.012	0.001	41.236	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.022	0.021	43.370	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.853	0.903	46.261	0.067	0.067	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.064	0.039	46.813	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.019	0.022	43.149	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.026	-0.014	37.848	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.044	0.012	39.469	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.069	0.020	37.776	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.061	-0.037	34.317	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.043	-0.023	32.251	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.055	0.031	28.123	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.003	0.007	22.843	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.002	0.002	26.985	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.079	-0.039	29.103	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.029	-0.015	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.057	-0.029	34.851	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.038	0.022	29.202	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.010	0.015	29.623	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.031	-0.001	28.840	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.038	-0.006	24.559	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.015	-0.002	24.118	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.002	0.010	22.382	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.016	-0.002	17.992	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.836	-0.899	19.603	-0.228	-0.228	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.030	-0.014	21.821	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.045	-0.043	23.390	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.012	0.031	25.106	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.017	-0.016	26.784	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.006	-0.005	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.015	-0.005	31.296	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.032	0.029	33.886	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.086	-0.072	35.566	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.036	0.029	37.954	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.058	0.017	40.305	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.023	0.017	41.963	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.836	0.914	44.526	0.073	0.073	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.023	0.012	42.954	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.003	0.010	40.232	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.000	0.002	38.357	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.026	0.012	36.779	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.013	-0.006	34.194	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.034	0.003	34.028	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.002	-0.020	31.179	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.020	-0.001	27.691	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.004	0.010	25.617	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.667	-0.840	20.857	-0.351	-0.351	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.022	0.014	23.349	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.014	-0.026	24.022	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.028	0.022	25.668	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.015	-0.002	28.848	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.036	-0.028	27.137	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.001	-0.012	28.684	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.757	-0.869	32.426	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.010	-0.010	32.938	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.001	0.006	31.615	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.049	-0.023	35.818	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.054	-0.034	39.080	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.013	0.015	41.708	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.851	-0.924	43.549	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.066	-0.054	45.799	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.007	0.000	46.336	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.022	0.000	44.711	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.916	0.968	40.621	0.080	0.080	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.041	0.035	38.874	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.005	-0.023	35.993	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.850	0.919	32.743	0.103	0.103	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.033	0.016	29.711	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.029	0.004	25.935	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.040	0.022	23.829	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.743	-0.845	19.830	-0.316	-0.316	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.028	-0.011	19.418	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.849	0.912	23.482	0.206	0.206	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.029	-0.013	25.298	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	CYS	0	-0.007	0.004	27.785	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.842	0.914	30.710	0.100	0.100	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.008	0.020	32.979	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.019	-0.005	34.995	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.020	0.004	37.747	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	TRP	0	0.002	0.002	40.136	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.896	0.942	42.984	0.066	0.066	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.036	-0.028	43.204	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.010	0.040	43.612	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.049	-0.055	39.613	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.005	0.004	32.766	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.034	0.022	34.829	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.044	0.020	29.981	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.040	0.039	32.689	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.771	-0.871	26.938	-0.166	-0.166	0.000	0.000	0.000	0.000

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