FMO DATABASE

FMODB ID: G6M41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2559013.516936
FMO2-HF: Nuclear repulsion	2474438.678929
FMO2-HF: Total energy	-84574.838007
FMO2-MP2: Total energy	-84817.112923

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.
-28.071	-20.371	38.049	-17.01	-28.743	-0.112

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 : -0.049 / q_NPA : -0.048

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	0.017	0.002	3.325	-0.476	1.584	0.097	-0.874	-1.284	0.002
4	A	4	GLY	0	-0.019	-0.006	2.515	-0.669	0.248	0.828	-0.700	-1.046	0.000
5	A	5	GLU	-1	-0.907	-0.943	3.281	0.455	0.093	0.025	0.548	-0.210	0.000
6	A	6	ASP	-1	-0.819	-0.901	5.480	1.152	1.152	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.055	-0.036	6.727	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.030	-0.026	8.436	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.043	0.016	10.382	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.026	-0.033	11.271	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.869	-0.920	11.722	0.313	0.313	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.060	-0.030	8.699	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.014	0.018	11.069	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.046	0.015	9.064	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.013	-0.005	6.894	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.040	-0.022	9.902	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.024	0.014	9.642	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.036	-0.014	10.926	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.028	-0.005	12.571	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.055	0.031	15.135	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.033	-0.025	18.087	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.964	-0.981	20.544	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.031	-0.013	18.053	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.085	-0.031	12.130	0.047	0.047	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.014	-0.010	7.379	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.011	-0.008	10.481	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.090	-0.025	8.870	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.038	0.038	7.369	0.117	0.117	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.013	8.407	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.002	0.003	9.754	0.058	0.058	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.064	-0.018	11.780	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.036	0.010	15.241	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.009	-0.019	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.026	0.010	19.720	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.019	0.008	21.391	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.842	0.944	19.839	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.026	0.011	13.681	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.003	0.010	13.698	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.004	-0.015	11.470	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.042	0.023	11.562	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.023	-0.006	13.374	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.012	-0.007	13.046	0.026	0.026	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.002	-0.021	14.760	0.018	0.018	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.007	0.004	18.057	0.023	0.023	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.053	-0.023	20.798	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.008	0.009	20.557	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.120	-0.062	22.882	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.006	-0.018	22.966	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.023	-0.012	22.888	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.823	-0.896	21.382	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.020	-0.008	16.825	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.036	-0.012	18.136	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.027	0.010	14.749	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.007	-0.003	13.875	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.003	-0.017	13.571	0.013	0.013	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.025	0.004	14.531	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.825	0.924	13.910	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.040	0.027	10.241	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.036	0.032	10.327	0.118	0.118	0.000	0.000	0.000	0.000
60	A	61	MET	0	0.003	0.011	10.126	-0.130	-0.130	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.073	-0.062	12.835	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.073	-0.039	15.789	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.012	-0.052	17.435	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.939	-0.951	17.616	0.194	0.194	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.018	0.002	17.557	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.055	-0.031	18.220	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.003	0.005	18.262	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.041	-0.017	19.331	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.931	0.964	20.477	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.009	0.017	19.262	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.039	-0.029	22.395	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.054	-0.046	23.796	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.048	0.031	20.137	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.006	0.032	19.922	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.034	0.015	20.076	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.039	0.030	20.602	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.027	-0.020	22.390	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.930	-0.974	24.698	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.035	-0.007	17.170	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.062	-0.032	22.231	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.819	-0.934	18.955	-0.219	-0.219	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.050	0.048	14.571	0.014	0.014	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.014	0.010	16.698	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.804	0.884	17.985	0.173	0.173	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.012	0.016	18.554	0.018	0.018	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.013	-0.012	19.510	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.778	-0.857	13.896	-0.248	-0.248	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.041	-0.023	14.677	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.015	-0.014	16.114	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.015	-0.013	16.615	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.011	0.022	15.992	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.005	-0.004	19.436	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.012	0.008	18.348	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.864	-0.947	22.420	0.021	0.021	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.028	-0.020	24.515	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.066	-0.030	23.483	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.031	0.025	18.389	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.887	0.942	20.363	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.861	-0.920	16.038	0.131	0.131	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.003	0.002	18.157	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.017	-0.001	16.508	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.025	-0.005	12.285	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.895	-0.943	16.721	0.042	0.042	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.001	-0.002	15.796	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.023	0.013	16.685	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.920	0.954	18.364	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.042	0.008	20.706	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.974	-0.979	22.170	0.021	0.021	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.845	-0.903	18.780	0.076	0.076	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.027	-0.007	20.319	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.031	-0.024	16.384	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.050	-0.045	15.235	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.030	0.007	17.547	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.005	-0.005	17.485	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.932	-0.963	16.081	0.039	0.039	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.087	-0.045	14.390	0.019	0.019	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.032	-0.009	12.089	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.021	0.002	9.331	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.045	-0.021	6.705	0.066	0.066	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.004	0.012	2.551	-1.542	-0.445	1.076	-0.342	-1.831	0.003
121	A	122	LEU	0	-0.010	-0.020	2.961	-1.127	0.194	0.418	-0.431	-1.308	-0.003
122	A	123	GLY	0	-0.004	0.000	2.591	-2.196	-1.151	1.647	-0.650	-2.042	-0.007
123	A	124	TRP	0	-0.018	-0.017	3.173	0.996	1.602	0.182	0.021	-0.809	-0.003
124	A	125	GLY	0	0.024	0.020	3.339	-0.063	0.339	0.019	-0.139	-0.282	0.000
125	A	126	ASN	0	-0.033	-0.038	3.250	1.720	2.977	0.262	-0.615	-0.903	-0.002
126	A	127	THR	0	0.041	0.029	1.886	-5.923	-9.231	9.156	-3.296	-2.552	-0.024
127	A	128	SER	0	-0.033	-0.032	3.902	0.097	0.203	0.000	-0.013	-0.094	0.000
128	A	129	GLU	-1	-0.727	-0.834	6.361	-0.715	-0.715	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.031	-0.016	8.194	0.190	0.190	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.042	-0.004	8.020	0.171	0.171	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.047	-0.037	7.807	0.068	0.068	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.020	-0.010	5.736	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.002	0.014	5.207	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.794	-0.875	6.997	0.210	0.210	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.047	-0.025	8.378	-0.245	-0.245	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.029	0.013	4.891	0.410	0.410	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.018	-0.029	2.218	-1.446	-1.069	2.872	-1.009	-2.240	0.000
138	A	139	LYS	1	0.813	0.905	2.818	-3.433	-1.521	0.543	-0.929	-1.527	-0.011
139	A	140	ALA	0	0.050	0.016	2.540	-0.503	0.020	1.744	-0.517	-1.751	0.000
140	A	141	THR	0	-0.040	-0.021	3.807	-0.367	-0.254	0.005	0.026	-0.145	0.000
141	A	142	VAL	0	0.022	0.014	5.639	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.008	0.015	8.349	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.029	0.006	12.070	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.059	-0.048	13.431	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.017	-0.001	15.895	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.725	-0.865	19.060	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.922	-0.954	20.721	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.047	-0.020	17.752	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	CYS	0	-0.020	0.006	12.031	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.817	0.899	17.973	0.073	0.073	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.076	-0.032	21.197	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.030	0.009	16.759	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.015	-0.022	12.544	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.032	0.019	19.329	0.016	0.016	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.889	-0.959	19.271	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.037	-0.038	15.879	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.007	-0.041	19.430	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.011	0.012	19.731	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.912	-0.943	20.806	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.020	-0.007	19.451	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.064	0.002	15.528	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.025	0.015	12.593	0.019	0.019	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.029	0.015	9.134	0.035	0.035	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.040	0.023	9.129	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.002	0.018	9.969	0.023	0.023	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.009	0.003	12.164	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.902	-0.966	13.302	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.026	-0.002	10.972	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.038	-0.036	9.075	0.075	0.075	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.041	-0.031	4.573	-0.134	-0.053	-0.001	-0.009	-0.072	0.000
171	A	173	ASP	-1	-0.795	-0.882	3.858	-0.847	-0.508	0.000	-0.071	-0.268	0.000
172	A	174	THR	0	-0.026	0.009	2.207	-2.509	-0.766	5.257	-3.181	-3.820	-0.016
173	A	175	CYS	0	-0.095	-0.046	3.080	0.231	0.664	0.063	0.374	-0.870	0.001
174	A	176	GLN	0	0.056	-0.003	4.618	-0.207	-0.077	-0.001	-0.004	-0.124	0.000
175	A	177	GLY	0	0.038	0.028	5.446	-0.300	-0.300	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.750	-0.864	1.855	-11.674	-14.893	13.859	-5.193	-5.446	-0.052
177	A	179	SER	0	-0.024	-0.024	4.952	0.410	0.472	-0.001	-0.005	-0.056	0.000
178	A	180	GLY	0	0.022	-0.012	8.215	0.050	0.050	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.016	0.000	5.786	0.104	0.104	0.000	0.000	0.000	0.000
180	A	182	PRO	0	-0.040	-0.011	5.552	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	MET	0	0.043	0.032	5.522	0.135	0.135	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.047	-0.027	7.901	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.053	0.031	10.553	0.038	0.038	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.048	-0.027	13.382	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.035	-0.025	14.632	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.871	0.947	15.191	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.008	0.003	10.191	0.023	0.023	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.032	0.006	11.648	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.017	0.019	10.862	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.021	0.006	9.370	0.034	0.034	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.011	0.005	4.799	0.040	0.105	-0.001	-0.001	-0.063	0.000
192	A	194	SER	0	-0.025	-0.044	7.793	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.023	-0.031	10.629	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.068	0.032	10.686	0.027	0.027	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.891	-0.935	11.921	-0.304	-0.304	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.038	-0.017	11.322	0.007	0.007	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.016	-0.004	6.433	0.044	0.044	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.791	0.869	8.286	0.574	0.574	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.002	-0.010	12.015	0.035	0.035	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.046	-0.015	14.708	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.779	0.895	13.303	0.243	0.243	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.003	0.017	11.071	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.115	0.083	8.169	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.028	-0.029	9.212	0.111	0.111	0.000	0.000	0.000	0.000
205	A	208	TYR	0	-0.005	-0.025	5.345	0.011	0.011	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.030	0.016	11.182	0.019	0.019	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.823	0.917	13.317	0.048	0.048	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.013	0.002	13.559	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.000	-0.006	16.289	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.037	-0.017	19.121	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.003	-0.006	17.747	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	215	TYR	0	0.025	0.020	20.304	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.898	-0.963	21.489	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.011	-0.002	22.076	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.029	0.010	17.217	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.016	-0.012	21.253	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.979	-0.973	23.392	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	221	GLN	0	0.000	-0.001	22.317	0.002	0.002	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.038	-0.025	18.771	0.003	0.003	0.000	0.000	0.000	0.000
220	A	223	ASN	0	-0.005	-0.011	22.849	0.008	0.008	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.016	0.023	26.318	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.035	-0.023	28.339	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.006	0.004	28.205	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	VAL	0	-0.065	-0.030	30.310	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.028	0.000	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.059	-0.017	36.197	0.002	0.002	0.000	0.000	0.000	0.000
227	A	230	ARG	1	1.009	1.007	35.174	-0.025	-0.025	0.000	0.000	0.000	0.000

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