FMO DATABASE

FMODB ID: 9G5N2

Calculation Name: 5LW6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LW6

Chain ID: A

ChEMBL ID:

UniProt ID: Q54B72

Base Structure: X-ray

Registration Date: 2023-06-20

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	220
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2884566.946853
FMO2-HF: Nuclear repulsion	2795870.526962
FMO2-HF: Total energy	-88696.41989
FMO2-MP2: Total energy	-88957.491031

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.
-28.284	-25.455	16.281	-9.325	-9.783	-0.047

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 : 0.004 / q_NPA : -0.029

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	ILE	0	0.060	0.038	3.850	-1.965	-0.955	0.001	-0.438	-0.573	0.002
4	A	4	ILE	0	-0.091	-0.043	5.771	1.062	1.062	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.065	0.039	8.734	0.363	0.363	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.016	0.025	11.020	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.763	0.855	11.977	0.834	0.834	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.037	-0.029	14.898	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.866	0.922	18.293	0.261	0.261	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.857	0.937	21.139	0.280	0.280	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.853	0.915	21.565	0.264	0.264	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.892	0.935	27.056	0.165	0.165	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.002	0.013	30.297	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.008	-0.011	27.299	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.799	-0.885	29.065	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.065	0.030	29.520	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.039	-0.032	30.197	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.815	0.889	25.362	0.101	0.101	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.768	-0.814	25.770	-0.204	-0.204	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.714	0.815	22.157	0.274	0.274	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.039	23.796	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.003	-0.010	17.557	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.028	0.021	22.014	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.004	-0.018	17.314	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.018	0.029	15.702	0.032	0.032	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.014	-0.005	17.449	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.034	-0.012	11.514	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.002	-0.028	11.441	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.064	-0.029	14.359	0.084	0.084	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.019	-0.002	17.978	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.059	-0.033	17.674	0.031	0.031	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.037	-0.024	10.877	0.086	0.086	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.028	0.022	15.352	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.002	-0.009	11.776	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.054	0.029	16.159	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.095	0.035	18.679	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.896	-0.919	20.955	-0.384	-0.384	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.803	-0.899	17.029	-0.651	-0.651	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.009	-0.009	16.665	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.060	-0.052	17.631	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.871	-0.908	18.429	-0.651	-0.651	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.019	0.002	13.470	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.009	-0.006	17.010	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.022	0.010	18.064	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.012	-0.020	19.239	0.070	0.070	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.004	0.005	15.607	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.012	-0.008	17.568	0.027	0.027	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.021	0.002	20.099	0.053	0.053	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.858	-0.889	16.630	-0.764	-0.764	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.031	-0.046	18.252	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.010	-0.008	20.219	0.045	0.045	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.030	0.017	23.852	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.025	-0.011	21.701	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.717	0.858	20.440	0.390	0.390	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.717	-0.830	25.320	-0.187	-0.187	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.807	0.873	28.822	0.192	0.192	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.716	-0.820	25.634	-0.256	-0.256	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.828	-0.920	27.999	-0.207	-0.207	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.771	-0.849	26.428	-0.231	-0.231	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.064	-0.013	23.476	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.835	0.895	25.007	0.212	0.212	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.018	-0.003	20.864	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.828	0.892	23.403	0.240	0.240	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.005	0.025	20.134	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.011	0.003	20.498	0.049	0.049	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.022	-0.017	21.636	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.771	-0.865	21.787	-0.257	-0.257	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.829	0.884	25.256	0.144	0.144	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.026	-0.007	25.592	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.000	0.004	22.267	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.009	-0.012	25.579	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.039	0.015	27.841	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.836	-0.926	30.136	-0.207	-0.207	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.017	-0.004	30.300	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.025	23.640	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.023	0.004	27.519	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.015	-0.022	29.698	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.003	0.009	25.809	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.018	0.004	21.564	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.893	0.939	26.717	0.213	0.213	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.971	0.992	27.980	0.313	0.313	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.026	-0.013	24.054	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.010	-0.001	23.931	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.096	-0.049	27.967	0.035	0.035	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.855	-0.941	31.027	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.856	0.948	31.543	0.252	0.252	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.041	-0.030	28.212	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.769	-0.872	27.666	-0.258	-0.258	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.892	0.923	29.469	0.183	0.183	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.720	0.844	26.721	0.288	0.288	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.006	0.002	22.810	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.788	-0.866	26.256	-0.211	-0.211	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.014	-0.003	25.005	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.011	-0.006	26.005	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.946	0.976	26.397	0.168	0.168	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.019	0.002	23.825	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.823	-0.903	28.054	-0.157	-0.157	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.016	-0.033	25.960	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.001	-0.019	20.985	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.046	-0.027	22.858	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.080	-0.055	25.114	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.060	0.002	27.358	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.810	-0.861	29.021	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.048	-0.046	22.863	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.023	-0.017	23.272	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.023	0.012	27.168	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.004	0.006	25.713	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.038	0.029	29.081	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.083	-0.047	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.924	0.978	25.281	0.149	0.149	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	-0.004	19.030	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.045	0.015	20.327	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.006	-0.003	15.550	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.008	0.006	15.645	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.787	-0.891	12.607	-0.720	-0.720	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.048	-0.033	11.581	0.175	0.175	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.051	0.017	9.354	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	118	TRP	0	0.057	0.011	7.336	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.931	0.968	8.482	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.053	-0.010	9.583	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.828	0.930	12.673	-0.248	-0.248	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.857	0.921	15.824	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.020	-0.016	15.315	0.022	0.022	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.005	-0.024	18.571	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.074	0.051	18.491	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.081	0.053	16.328	0.029	0.029	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.871	0.915	20.710	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.029	0.017	23.252	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.035	0.021	19.782	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.030	-0.005	15.891	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.810	-0.868	22.828	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.015	0.016	26.401	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.018	0.005	21.667	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.767	-0.849	25.739	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.018	0.005	21.904	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.012	0.018	22.694	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.042	-0.058	23.889	0.026	0.026	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.037	0.017	17.477	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.808	-0.909	18.446	0.117	0.117	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.868	0.937	18.775	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.000	-0.003	19.587	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.006	-0.013	14.460	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.817	0.911	15.150	-0.461	-0.461	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.011	-0.013	16.461	0.091	0.091	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.018	0.002	15.208	0.025	0.025	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.013	-0.031	10.788	0.020	0.020	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.014	0.015	12.413	0.086	0.086	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.054	0.010	9.659	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.038	-0.015	9.094	0.294	0.294	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.036	0.028	7.360	0.175	0.175	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.786	0.876	2.214	-3.875	-2.368	2.118	-1.443	-2.182	0.015
152	A	152	ILE	0	0.071	0.039	2.518	-4.885	-3.223	1.440	-1.075	-2.027	0.005
153	A	153	GLY	0	0.064	0.052	1.764	-19.616	-22.033	12.648	-6.111	-4.119	-0.068
154	A	154	LYS	1	0.749	0.857	3.098	5.089	5.891	0.066	-0.203	-0.664	-0.001
155	A	155	VAL	0	0.003	0.000	5.782	0.379	0.379	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.003	0.003	5.475	0.068	0.068	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.024	0.023	11.410	0.045	0.045	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.002	0.012	14.937	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.025	0.000	17.882	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.009	-0.014	21.123	0.026	0.026	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.031	-0.014	24.397	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.008	-0.006	23.144	0.025	0.025	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.007	-0.005	20.276	0.012	0.012	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.889	0.944	24.626	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.052	0.030	26.832	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.007	0.003	22.279	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.019	0.036	26.827	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.005	-0.008	29.037	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.005	-0.006	27.740	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.060	0.032	29.744	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.024	-0.011	24.430	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.072	-0.029	27.695	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.827	0.906	29.204	0.042	0.042	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.862	-0.938	32.641	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.053	-0.034	29.120	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.007	0.018	29.741	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.027	-0.007	23.457	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.777	-0.902	24.780	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.053	-0.032	18.119	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.053	0.043	18.030	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.033	-0.028	13.407	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.006	0.007	12.386	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.017	-0.002	10.314	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.060	-0.013	5.879	0.273	0.273	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.077	0.032	6.216	-1.015	-1.015	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.038	-0.008	7.203	0.057	0.057	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.005	0.005	8.834	0.170	0.170	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.026	0.032	11.398	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.018	0.021	14.203	0.126	0.126	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.039	0.001	15.888	0.027	0.027	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.087	-0.030	17.529	0.069	0.069	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.862	0.926	14.703	0.150	0.150	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.002	-0.011	11.628	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.859	-0.934	7.922	0.494	0.494	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.021	0.012	9.560	-0.192	-0.192	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.031	-0.027	5.673	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.962	0.968	11.851	0.099	0.099	0.000	0.000	0.000	0.000
198	A	198	DGL	-1	-0.897	-0.964	14.507	-0.488	-0.488	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.029	0.020	16.424	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.053	-0.016	10.364	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.857	-0.934	12.497	-0.626	-0.626	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.024	-0.017	5.912	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.009	0.001	8.377	-0.483	-0.483	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.854	0.892	10.294	0.448	0.448	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.001	-0.004	8.734	-0.142	-0.142	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.011	0.002	3.632	-0.682	-0.417	0.008	-0.055	-0.218	0.000
207	A	207	LEU	0	0.026	0.037	7.177	-0.361	-0.361	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.033	0.019	10.103	0.105	0.105	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.716	-0.846	5.116	-2.809	-2.809	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.048	-0.037	7.757	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.055	0.022	8.576	0.322	0.322	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.031	-0.035	10.194	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.050	-0.036	7.364	0.151	0.151	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.005	0.002	9.782	0.247	0.247	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.037	0.015	12.779	0.157	0.157	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.004	-0.010	10.620	0.232	0.232	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.026	-0.005	12.717	0.128	0.128	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.012	0.028	14.395	0.094	0.094	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.717	-0.841	17.623	-0.330	-0.330	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.103	-0.032	15.607	0.156	0.156	0.000	0.000	0.000	0.000

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