FMO DATABASE

FMODB ID: 8516Y

Calculation Name: 5DKM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DKM

Chain ID: A

ChEMBL ID:

UniProt ID: Q54137

Base Structure: X-ray

Registration Date: 2023-09-20

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2559568.018517
FMO2-HF: Nuclear repulsion	2474993.096702
FMO2-HF: Total energy	-84574.921816
FMO2-MP2: Total energy	-84817.192055

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:ILE)

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

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.
-28.932	-15.81	26.589	-13.534	-26.178	-0.104

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.036

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	GLY	0	0.009	-0.004	3.086	-0.882	1.183	0.187	-1.004	-1.248	-0.002
4	A	4	GLY	0	-0.022	-0.004	2.424	-0.782	0.208	1.070	-0.899	-1.160	-0.001
5	A	5	GLU	-1	-0.895	-0.938	3.122	0.861	0.228	0.070	0.829	-0.266	0.000
6	A	6	ASP	-1	-0.823	-0.902	5.681	1.384	1.384	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.034	-0.029	6.928	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.055	-0.035	8.605	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.032	0.012	10.298	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.024	-0.029	11.259	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.845	-0.903	11.415	0.325	0.325	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.072	-0.039	8.170	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.010	0.015	11.223	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.057	0.019	9.231	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.015	-0.002	6.884	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.043	-0.024	9.870	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.028	0.017	9.532	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.035	-0.019	10.787	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.022	-0.008	12.630	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.013	-0.013	15.190	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.049	-0.034	18.252	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.904	-0.931	20.049	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.007	17.742	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.075	-0.031	12.172	0.055	0.055	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.012	-0.021	7.443	0.041	0.041	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.019	-0.009	10.592	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.079	-0.009	9.164	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.039	0.034	7.357	0.100	0.100	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.017	8.385	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.006	-0.007	9.808	0.043	0.043	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.073	-0.020	12.010	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.037	0.010	15.429	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.008	-0.015	17.782	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.027	0.010	19.863	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.006	0.011	21.204	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.811	0.927	19.948	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.033	0.010	13.736	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.018	0.018	13.937	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.003	-0.014	11.475	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.065	0.029	11.508	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.022	-0.006	13.317	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.006	-0.008	13.113	0.031	0.031	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.005	-0.034	14.644	0.022	0.022	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.024	0.006	18.092	0.022	0.022	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.059	-0.030	20.790	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.013	0.019	20.612	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.108	-0.060	22.817	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.008	-0.033	22.880	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.011	-0.006	22.799	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.822	-0.895	21.480	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.018	-0.006	16.718	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.028	-0.016	18.247	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.023	0.009	14.277	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.013	-0.005	13.742	0.010	0.010	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.021	-0.008	13.408	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.010	-0.014	14.633	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.799	0.914	13.899	-0.198	-0.198	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.053	0.035	10.623	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.029	0.023	10.454	0.134	0.134	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.010	0.005	10.150	-0.154	-0.154	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.062	-0.063	12.801	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.049	-0.025	15.679	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.021	-0.050	17.682	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.928	-0.951	16.825	0.260	0.260	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.008	0.009	17.453	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.067	-0.050	17.993	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.019	0.014	18.051	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.065	-0.023	19.323	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.883	0.924	20.078	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.006	0.007	19.253	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.067	-0.039	22.196	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.071	-0.048	23.827	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.066	0.034	20.109	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.031	0.048	19.884	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.013	0.005	19.786	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.043	0.032	20.686	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.034	-0.018	22.519	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.937	-0.971	24.697	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.056	-0.024	16.718	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.064	-0.044	21.867	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.818	-0.912	18.707	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.061	0.050	14.316	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.002	0.001	16.433	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.805	0.881	18.050	0.175	0.175	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.020	0.021	18.410	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.008	-0.021	19.382	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.756	-0.842	13.934	-0.253	-0.253	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.045	-0.022	14.877	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.027	-0.020	16.199	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.017	-0.017	16.683	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.031	0.034	15.755	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.025	-0.011	19.264	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.030	0.014	18.237	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.807	-0.901	22.334	0.028	0.028	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.019	-0.011	24.243	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.062	-0.029	23.454	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.028	0.020	18.210	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.774	0.872	19.999	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.771	-0.852	16.207	0.130	0.130	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.012	0.002	18.178	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.002	0.006	16.419	0.009	0.009	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.041	-0.013	12.512	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.805	-0.890	16.878	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.003	0.004	15.935	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.006	0.012	16.770	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.873	0.930	18.466	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.031	0.001	20.949	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.954	-0.975	22.680	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.827	-0.888	19.229	0.022	0.022	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.031	-0.002	20.225	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.040	-0.019	16.724	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.045	-0.051	15.296	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.028	-0.001	17.855	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.016	0.003	17.701	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.939	-0.961	16.138	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.082	-0.053	14.568	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.029	-0.010	12.263	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.022	0.011	9.843	0.012	0.012	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.044	-0.015	7.110	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.004	0.002	2.827	-1.253	-0.164	0.254	-0.239	-1.105	0.001
121	A	122	LEU	0	-0.012	-0.017	3.020	-0.861	0.276	0.224	-0.270	-1.091	-0.001
122	A	123	GLY	0	0.001	0.002	2.731	-2.405	-1.259	1.877	-0.881	-2.142	-0.010
123	A	124	TRP	0	-0.008	-0.002	3.391	1.164	1.403	0.091	0.297	-0.626	-0.001
124	A	125	GLY	0	0.026	0.022	3.395	0.301	0.589	0.006	-0.088	-0.206	0.000
125	A	126	ASN	0	-0.063	-0.045	3.383	1.925	3.118	0.153	-0.525	-0.821	-0.002
126	A	127	THR	0	0.028	0.015	1.998	-5.949	-7.522	6.720	-2.687	-2.461	-0.021
127	A	128	SER	0	-0.002	-0.021	3.702	-0.539	-0.446	0.001	0.027	-0.121	0.000
128	A	129	GLU	-1	-0.727	-0.838	6.060	-0.623	-0.623	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.044	-0.024	8.303	0.174	0.174	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.036	0.001	8.223	0.143	0.143	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.037	-0.031	7.565	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.007	-0.002	5.582	0.097	0.097	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.011	0.012	4.884	-0.071	0.011	-0.001	-0.009	-0.072	0.000
134	A	135	ASP	-1	-0.773	-0.865	6.643	0.238	0.238	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.041	-0.028	8.471	-0.327	-0.327	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.031	0.010	5.279	0.490	0.490	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.025	-0.030	2.428	-1.632	-0.956	2.148	-0.788	-2.036	0.000
138	A	139	LYS	1	0.804	0.893	3.098	-2.960	-1.426	0.219	-0.658	-1.095	-0.006
139	A	140	ALA	0	0.071	0.033	2.499	-0.456	-0.077	1.963	-0.578	-1.765	0.000
140	A	141	THR	0	-0.062	-0.048	3.714	-0.305	-0.232	0.005	0.056	-0.135	0.000
141	A	142	VAL	0	0.009	0.021	5.896	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.004	0.019	8.612	0.015	0.015	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.035	0.005	12.230	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.062	-0.045	13.327	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.003	-0.013	15.967	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.695	-0.811	19.119	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.871	-0.918	20.613	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.042	-0.023	17.709	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	CYS	0	-0.037	-0.008	12.108	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.787	0.882	18.250	0.104	0.104	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.072	-0.030	21.250	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.012	0.010	16.668	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.047	-0.035	12.767	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.028	0.021	19.577	0.016	0.016	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.892	-0.965	19.410	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.011	-0.022	16.059	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.018	-0.041	19.776	0.014	0.014	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.017	0.012	20.198	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.899	-0.939	20.954	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.026	-0.003	19.670	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.079	0.007	15.912	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.042	0.023	12.587	0.022	0.022	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.021	0.010	9.064	0.042	0.042	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.052	0.023	8.848	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.012	0.011	9.781	0.037	0.037	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.011	0.004	12.082	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.893	-0.961	13.036	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.006	0.010	10.874	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.045	-0.037	8.978	0.072	0.072	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.047	-0.032	4.442	-0.203	-0.139	-0.001	-0.008	-0.056	0.000
171	A	173	ASP	-1	-0.780	-0.889	4.047	-0.712	-0.419	-0.001	-0.044	-0.249	0.000
172	A	174	THR	0	-0.059	-0.023	2.130	-3.525	-1.339	4.383	-3.045	-3.523	-0.012
173	A	175	CYS	0	-0.069	-0.036	3.156	0.425	0.251	0.032	0.866	-0.724	0.000
174	A	176	GLN	0	0.026	-0.017	4.737	-0.013	0.097	-0.001	-0.002	-0.106	0.000
175	A	177	GLY	0	0.041	0.028	5.805	-0.225	-0.225	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.748	-0.875	2.086	-12.888	-11.143	7.192	-3.880	-5.057	-0.049
177	A	179	SER	0	-0.016	-0.010	5.077	0.371	0.422	-0.001	-0.003	-0.047	0.000
178	A	180	GLY	0	0.019	-0.018	8.130	0.050	0.050	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.024	-0.004	5.349	0.093	0.093	0.000	0.000	0.000	0.000
180	A	182	PRO	0	-0.045	-0.012	5.507	0.026	0.026	0.000	0.000	0.000	0.000
181	A	183	MET	0	0.016	0.019	5.829	0.076	0.076	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.053	-0.031	8.187	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.055	0.028	10.830	0.021	0.021	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.055	-0.032	13.788	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.028	-0.019	15.309	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.845	0.916	15.494	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.020	0.014	10.386	0.013	0.013	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.029	0.008	11.711	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.005	0.021	11.345	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.014	0.009	9.387	0.028	0.028	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.026	0.011	4.759	0.021	0.090	-0.001	-0.001	-0.066	0.000
192	A	194	SER	0	-0.032	-0.040	7.788	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.024	-0.035	10.666	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.072	0.033	10.376	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.873	-0.918	11.937	-0.304	-0.304	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.037	-0.013	11.410	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.007	0.012	6.446	0.049	0.049	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.792	0.869	8.338	0.578	0.578	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.005	-0.008	12.101	0.033	0.033	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.062	-0.028	14.889	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.772	0.886	13.781	0.279	0.279	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.013	0.029	10.811	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.105	0.077	8.329	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.037	-0.039	9.404	0.112	0.112	0.000	0.000	0.000	0.000
205	A	208	TYR	0	0.015	0.000	5.831	0.009	0.009	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.027	0.013	11.242	0.023	0.023	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.765	0.850	13.739	0.092	0.092	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.009	0.003	13.911	0.006	0.006	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.017	0.008	16.649	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.045	-0.024	19.649	0.005	0.005	0.000	0.000	0.000	0.000
211	A	214	TYR	0	0.006	-0.012	18.277	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.012	-0.005	20.422	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.892	-0.955	21.680	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.008	0.008	22.551	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.038	0.018	17.421	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.017	-0.020	21.388	0.006	0.006	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.954	-0.957	23.393	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.017	-0.019	22.221	0.006	0.006	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.037	-0.018	18.960	0.005	0.005	0.000	0.000	0.000	0.000
220	A	223	ASN	0	0.002	-0.012	23.032	0.008	0.008	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.003	0.013	26.514	0.002	0.002	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.009	-0.008	28.193	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.019	-0.006	28.071	0.003	0.003	0.000	0.000	0.000	0.000
224	A	227	VAL	0	-0.056	-0.024	30.202	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.017	0.003	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.031	-0.010	35.946	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.986	0.997	35.334	-0.017	-0.017	0.000	0.000	0.000	0.000

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