FMO DATABASE

FMODB ID: 399JL

Calculation Name: 4I6L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I6L

Chain ID: A

ChEMBL ID:

UniProt ID: Q96FW1

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2861281.231405
FMO2-HF: Nuclear repulsion	2771864.178648
FMO2-HF: Total energy	-89417.052757
FMO2-MP2: Total energy	-89680.847248

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:43:GLY)

Summations of interaction energy for fragment #1(A:43:GLY)

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.
1.049	3.612	0	-1.269	-1.296	0.003

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.032

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	45	ASN	0	0.011	0.011	3.378	-0.084	2.224	0.002	-1.229	-1.081	0.003
4	A	46	PRO	0	0.029	0.035	4.529	0.577	0.820	-0.001	-0.039	-0.204	0.000
5	A	47	LEU	0	-0.022	0.003	5.346	0.226	0.238	-0.001	-0.001	-0.011	0.000
6	A	48	VAL	0	0.004	-0.007	8.612	0.059	0.059	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.044	-0.023	8.157	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	50	GLU	-1	-0.729	-0.878	9.120	-0.261	-0.261	0.000	0.000	0.000	0.000
9	A	51	ARG	1	0.842	0.959	10.969	0.240	0.240	0.000	0.000	0.000	0.000
10	A	52	LEU	0	0.001	0.008	11.320	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	53	GLU	-1	-0.812	-0.900	15.430	-0.425	-0.425	0.000	0.000	0.000	0.000
12	A	54	LEU	0	-0.022	-0.013	17.782	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	55	SER	0	-0.058	-0.049	18.699	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	56	VAL	0	0.058	0.013	13.943	0.018	0.018	0.000	0.000	0.000	0.000
15	A	57	LEU	0	0.043	0.031	17.341	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	58	TYR	0	-0.034	-0.023	19.707	0.021	0.021	0.000	0.000	0.000	0.000
17	A	59	LYS	1	0.813	0.902	17.651	0.408	0.408	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.792	-0.863	15.656	-0.736	-0.736	0.000	0.000	0.000	0.000
19	A	61	TYR	0	-0.110	-0.094	17.970	0.013	0.013	0.000	0.000	0.000	0.000
20	A	62	ALA	0	-0.009	-0.015	20.664	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	63	GLU	-1	-0.903	-0.948	22.814	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	64	ASP	-1	-0.929	-0.948	26.264	-0.185	-0.185	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.748	-0.864	24.609	-0.297	-0.297	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.047	-0.061	28.093	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	67	ILE	0	-0.026	-0.005	30.106	0.002	0.002	0.000	0.000	0.000	0.000
26	A	68	TYR	0	-0.036	-0.035	25.734	0.002	0.002	0.000	0.000	0.000	0.000
27	A	69	GLN	0	-0.004	-0.010	23.988	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	70	GLN	0	-0.042	-0.027	27.554	0.004	0.004	0.000	0.000	0.000	0.000
29	A	71	LYS	1	0.937	0.957	27.447	0.215	0.215	0.000	0.000	0.000	0.000
30	A	72	ILE	0	0.040	0.035	23.156	0.002	0.002	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.906	0.957	26.331	0.193	0.193	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.872	-0.918	29.016	-0.167	-0.167	0.000	0.000	0.000	0.000
33	A	75	LEU	0	0.034	0.023	23.439	0.012	0.012	0.000	0.000	0.000	0.000
34	A	76	HIS	0	0.009	-0.012	25.746	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	77	LYS	1	0.812	0.915	27.248	0.168	0.168	0.000	0.000	0.000	0.000
36	A	78	LYS	1	0.783	0.889	29.060	0.199	0.199	0.000	0.000	0.000	0.000
37	A	79	TYR	0	-0.056	-0.048	24.204	0.011	0.011	0.000	0.000	0.000	0.000
38	A	80	SER	0	-0.004	0.000	24.003	0.008	0.008	0.000	0.000	0.000	0.000
39	A	81	TYR	0	0.001	-0.005	18.954	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	82	ILE	0	-0.012	0.001	15.770	0.035	0.035	0.000	0.000	0.000	0.000
41	A	83	ARG	1	0.775	0.888	12.594	0.443	0.443	0.000	0.000	0.000	0.000
42	A	84	LYS	1	0.863	0.924	11.550	0.904	0.904	0.000	0.000	0.000	0.000
43	A	85	THR	0	0.001	0.005	11.571	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	86	ARG	1	0.863	0.915	6.603	0.500	0.500	0.000	0.000	0.000	0.000
45	A	87	PRO	0	-0.005	0.011	11.294	0.109	0.109	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.814	-0.908	13.108	-0.291	-0.291	0.000	0.000	0.000	0.000
47	A	89	GLY	0	0.039	0.022	15.094	0.060	0.060	0.000	0.000	0.000	0.000
48	A	90	ASN	0	0.008	-0.012	15.910	0.072	0.072	0.000	0.000	0.000	0.000
49	A	91	SER	0	-0.006	-0.015	16.034	0.008	0.008	0.000	0.000	0.000	0.000
50	A	92	PHE	0	-0.005	-0.001	16.975	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	93	TYR	0	-0.005	-0.025	19.543	0.006	0.006	0.000	0.000	0.000	0.000
52	A	94	ARG	1	0.782	0.857	12.483	0.240	0.240	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.007	-0.003	16.571	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	96	PHE	0	0.005	-0.011	17.590	0.011	0.011	0.000	0.000	0.000	0.000
55	A	97	GLY	0	0.020	0.010	19.253	0.015	0.015	0.000	0.000	0.000	0.000
56	A	98	PHE	0	-0.019	-0.010	14.681	0.003	0.003	0.000	0.000	0.000	0.000
57	A	99	SER	0	-0.008	-0.012	17.753	0.012	0.012	0.000	0.000	0.000	0.000
58	A	100	HIS	0	0.023	0.009	20.307	0.004	0.004	0.000	0.000	0.000	0.000
59	A	101	LEU	0	-0.012	-0.009	19.902	0.014	0.014	0.000	0.000	0.000	0.000
60	A	102	GLU	-1	-0.740	-0.847	18.032	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	103	ALA	0	0.003	0.000	20.697	0.010	0.010	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.053	-0.029	24.226	0.014	0.014	0.000	0.000	0.000	0.000
63	A	105	LEU	0	-0.048	-0.007	20.825	0.014	0.014	0.000	0.000	0.000	0.000
64	A	106	ASP	-1	-0.893	-0.931	25.355	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.885	-0.937	28.143	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	108	SER	0	0.062	0.007	30.390	0.003	0.003	0.000	0.000	0.000	0.000
67	A	109	LYS	1	0.869	0.941	31.967	0.040	0.040	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.817	-0.911	30.277	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	111	LEU	0	0.030	0.031	26.993	0.003	0.003	0.000	0.000	0.000	0.000
70	A	112	GLN	0	-0.035	-0.033	30.206	0.006	0.006	0.000	0.000	0.000	0.000
71	A	113	ARG	1	0.784	0.884	32.031	0.063	0.063	0.000	0.000	0.000	0.000
72	A	114	PHE	0	0.037	0.018	25.433	0.001	0.001	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.883	0.941	29.954	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	116	ALA	0	-0.019	-0.008	30.851	0.005	0.005	0.000	0.000	0.000	0.000
75	A	117	VAL	0	-0.024	-0.012	32.299	0.004	0.004	0.000	0.000	0.000	0.000
76	A	118	SER	0	0.023	-0.003	28.558	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	ALA	0	-0.015	0.010	30.553	0.005	0.005	0.000	0.000	0.000	0.000
78	A	120	LYS	1	0.855	0.907	32.609	0.023	0.023	0.000	0.000	0.000	0.000
79	A	121	SER	0	-0.017	-0.017	30.778	0.001	0.001	0.000	0.000	0.000	0.000
80	A	122	LYS	1	0.802	0.886	31.437	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.851	-0.938	33.073	0.004	0.004	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.882	-0.905	35.246	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	125	LEU	0	0.030	0.018	30.374	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	126	VAL	0	0.001	0.003	34.948	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	SER	0	-0.083	-0.041	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	128	GLN	0	-0.081	-0.046	36.044	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	129	GLY	0	-0.022	-0.013	38.783	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	130	PHE	0	-0.071	-0.027	31.691	0.002	0.002	0.000	0.000	0.000	0.000
89	A	131	THR	0	0.003	-0.014	34.028	0.001	0.001	0.000	0.000	0.000	0.000
90	A	132	GLU	-1	-0.774	-0.871	33.197	0.024	0.024	0.000	0.000	0.000	0.000
91	A	133	PHE	0	0.006	0.000	32.212	0.001	0.001	0.000	0.000	0.000	0.000
92	A	134	THR	0	-0.072	-0.030	29.708	0.005	0.005	0.000	0.000	0.000	0.000
93	A	135	ILE	0	-0.001	-0.007	28.218	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	136	GLU	-1	-0.837	-0.902	28.095	0.039	0.039	0.000	0.000	0.000	0.000
95	A	137	ASP	-1	-0.868	-0.928	24.295	0.088	0.088	0.000	0.000	0.000	0.000
96	A	138	PHE	0	-0.059	-0.009	21.764	0.002	0.002	0.000	0.000	0.000	0.000
97	A	139	HIS	0	-0.014	-0.009	24.242	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	140	ASN	0	-0.008	-0.011	25.172	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	141	THR	0	-0.005	-0.019	19.576	0.009	0.009	0.000	0.000	0.000	0.000
100	A	142	PHE	0	-0.005	-0.009	22.077	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	143	MET	0	-0.041	-0.016	23.553	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	144	ASP	-1	-0.876	-0.916	21.904	0.082	0.082	0.000	0.000	0.000	0.000
103	A	145	LEU	0	0.010	-0.002	17.638	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	146	ILE	0	-0.008	-0.007	21.637	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	147	GLU	-1	-0.887	-0.927	24.886	0.040	0.040	0.000	0.000	0.000	0.000
106	A	148	GLN	0	-0.025	-0.023	18.905	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	149	VAL	0	0.015	0.009	21.941	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.831	-0.890	24.003	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	LYS	1	0.769	0.865	25.691	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	152	GLN	0	-0.105	-0.047	25.056	0.006	0.006	0.000	0.000	0.000	0.000
111	A	153	THR	0	0.004	0.013	19.041	0.014	0.014	0.000	0.000	0.000	0.000
112	A	154	SER	0	-0.046	-0.056	17.985	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.061	0.004	15.945	0.006	0.006	0.000	0.000	0.000	0.000
114	A	156	ALA	0	0.014	0.011	13.685	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	157	ASP	-1	-0.865	-0.891	13.273	0.126	0.126	0.000	0.000	0.000	0.000
116	A	158	LEU	0	0.032	0.024	14.844	0.023	0.023	0.000	0.000	0.000	0.000
117	A	159	LEU	0	-0.027	-0.024	10.005	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.008	0.002	10.351	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	161	SER	0	-0.005	-0.015	11.437	0.069	0.069	0.000	0.000	0.000	0.000
120	A	162	PHE	0	-0.003	0.000	12.544	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	163	ASN	0	-0.085	-0.064	7.162	-0.327	-0.327	0.000	0.000	0.000	0.000
122	A	164	ASP	-1	-0.769	-0.844	8.382	0.546	0.546	0.000	0.000	0.000	0.000
123	A	165	GLN	0	-0.018	-0.037	10.314	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	166	SER	0	-0.002	0.005	11.719	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	167	THR	0	-0.011	-0.033	14.867	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	168	SER	0	-0.017	-0.013	12.267	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.814	-0.887	14.621	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	170	TYR	0	-0.024	-0.015	16.512	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	171	LEU	0	0.028	0.025	17.677	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	172	VAL	0	-0.025	-0.010	16.759	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	173	VAL	0	0.024	0.006	19.691	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	174	TYR	0	0.009	-0.009	22.368	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.006	0.002	20.587	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	176	ARG	1	0.793	0.892	20.377	0.118	0.118	0.000	0.000	0.000	0.000
135	A	177	LEU	0	0.002	0.002	25.324	0.001	0.001	0.000	0.000	0.000	0.000
136	A	178	LEU	0	-0.003	0.001	26.452	0.001	0.001	0.000	0.000	0.000	0.000
137	A	179	THR	0	-0.038	-0.030	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	180	SER	0	-0.021	-0.061	29.318	0.000	0.000	0.000	0.000	0.000	0.000
139	A	181	GLY	0	0.052	0.024	31.182	0.003	0.003	0.000	0.000	0.000	0.000
140	A	182	TYR	0	0.045	0.031	32.913	0.001	0.001	0.000	0.000	0.000	0.000
141	A	183	LEU	0	-0.011	-0.012	31.232	0.001	0.001	0.000	0.000	0.000	0.000
142	A	184	GLN	0	-0.013	-0.014	33.551	0.007	0.007	0.000	0.000	0.000	0.000
143	A	185	ARG	1	0.800	0.898	35.910	0.040	0.040	0.000	0.000	0.000	0.000
144	A	186	GLU	-1	-0.878	-0.925	37.995	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	187	SER	0	0.002	-0.002	39.514	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	188	LYS	1	0.803	0.865	40.451	0.033	0.033	0.000	0.000	0.000	0.000
147	A	189	PHE	0	-0.050	-0.006	38.065	0.000	0.000	0.000	0.000	0.000	0.000
148	A	190	PHE	0	0.061	0.000	35.474	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.794	-0.887	39.085	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	192	HIS	0	-0.085	-0.025	41.578	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	193	PHE	0	-0.067	-0.029	37.407	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	194	ILE	0	-0.029	-0.006	35.579	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	195	GLU	-1	-0.946	-0.962	38.340	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	196	GLY	0	-0.015	-0.013	40.541	0.002	0.002	0.000	0.000	0.000	0.000
155	A	197	GLY	0	-0.013	-0.016	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	198	ARG	1	0.768	0.862	32.768	0.065	0.065	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.015	-0.016	39.831	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	200	VAL	0	0.019	0.006	36.280	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	LYS	1	0.910	0.953	35.424	0.019	0.019	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.859	-0.908	34.974	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	203	PHE	0	0.032	0.009	31.614	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	204	CYS	0	0.027	0.016	31.388	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	205	GLN	0	0.020	0.010	30.117	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	206	GLN	0	-0.032	-0.007	30.051	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	GLU	-1	-0.828	-0.874	28.211	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	208	VAL	0	-0.037	-0.010	26.910	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	209	GLU	-1	-0.777	-0.873	25.844	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.057	-0.019	25.152	0.005	0.005	0.000	0.000	0.000	0.000
169	A	211	MET	0	0.050	0.023	17.642	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	212	CYS	0	-0.111	-0.056	17.384	0.016	0.016	0.000	0.000	0.000	0.000
171	A	213	LYS	1	0.830	0.928	20.048	0.079	0.079	0.000	0.000	0.000	0.000
172	A	214	GLU	-1	-0.748	-0.836	19.040	-0.276	-0.276	0.000	0.000	0.000	0.000
173	A	215	SER	0	-0.013	-0.021	22.332	0.015	0.015	0.000	0.000	0.000	0.000
174	A	216	ASP	-1	-0.829	-0.906	24.710	-0.140	-0.140	0.000	0.000	0.000	0.000
175	A	217	HIS	0	0.007	-0.023	27.847	0.011	0.011	0.000	0.000	0.000	0.000
176	A	218	ILE	0	-0.015	0.001	30.300	0.005	0.005	0.000	0.000	0.000	0.000
177	A	219	HIS	0	0.044	0.054	26.129	0.005	0.005	0.000	0.000	0.000	0.000
178	A	220	ILE	0	-0.020	-0.003	26.185	0.005	0.005	0.000	0.000	0.000	0.000
179	A	221	ILE	0	-0.013	-0.003	28.363	0.005	0.005	0.000	0.000	0.000	0.000
180	A	222	ALA	0	0.013	0.014	30.995	0.006	0.006	0.000	0.000	0.000	0.000
181	A	223	LEU	0	-0.006	0.002	24.429	0.008	0.008	0.000	0.000	0.000	0.000
182	A	224	ALA	0	0.001	0.003	29.008	0.005	0.005	0.000	0.000	0.000	0.000
183	A	225	GLN	0	-0.043	-0.034	30.428	0.003	0.003	0.000	0.000	0.000	0.000
184	A	226	ALA	0	-0.044	-0.016	30.495	0.006	0.006	0.000	0.000	0.000	0.000
185	A	227	LEU	0	0.008	0.007	26.690	0.007	0.007	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.040	-0.012	30.938	0.004	0.004	0.000	0.000	0.000	0.000
187	A	229	VAL	0	-0.055	-0.016	27.763	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	SER	0	0.006	0.007	30.265	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	231	ILE	0	0.016	0.006	25.849	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	232	GLN	0	-0.012	-0.014	27.651	0.015	0.015	0.000	0.000	0.000	0.000
191	A	233	VAL	0	-0.012	-0.005	25.307	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	234	GLU	-1	-0.757	-0.842	25.436	-0.178	-0.178	0.000	0.000	0.000	0.000
193	A	235	TYR	0	0.029	-0.011	25.747	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	236	MET	0	0.011	0.074	22.675	0.005	0.005	0.000	0.000	0.000	0.000
195	A	246	PRO	0	-0.086	-0.061	30.425	0.001	0.001	0.000	0.000	0.000	0.000
196	A	247	HIS	0	0.051	0.059	31.260	0.001	0.001	0.000	0.000	0.000	0.000
197	A	248	ILE	0	0.011	-0.005	30.987	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	249	PHE	0	-0.017	0.014	29.778	0.007	0.007	0.000	0.000	0.000	0.000
199	A	250	PRO	0	0.066	0.011	31.751	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	251	GLU	-1	-0.859	-0.919	35.203	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	252	GLY	0	-0.050	-0.025	37.436	0.005	0.005	0.000	0.000	0.000	0.000
202	A	253	SER	0	-0.066	-0.035	35.353	0.004	0.004	0.000	0.000	0.000	0.000
203	A	254	GLU	-1	-0.910	-0.967	34.825	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	255	PRO	0	-0.044	-0.008	29.756	0.001	0.001	0.000	0.000	0.000	0.000
205	A	256	LYS	1	0.874	0.925	28.772	0.088	0.088	0.000	0.000	0.000	0.000
206	A	257	VAL	0	0.017	0.034	22.984	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	258	TYR	0	-0.028	-0.037	23.857	0.007	0.007	0.000	0.000	0.000	0.000
208	A	259	LEU	0	0.018	0.015	20.487	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	260	LEU	0	-0.021	-0.016	20.293	0.024	0.024	0.000	0.000	0.000	0.000
210	A	261	TYR	0	0.038	0.028	20.942	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	262	ARG	1	0.713	0.811	16.828	0.535	0.535	0.000	0.000	0.000	0.000
212	A	263	PRO	0	0.003	-0.017	22.257	0.005	0.005	0.000	0.000	0.000	0.000
213	A	264	GLY	0	0.008	0.019	21.606	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	265	HIS	0	-0.040	-0.032	14.383	0.016	0.016	0.000	0.000	0.000	0.000
215	A	266	TYR	0	-0.007	-0.024	17.943	0.037	0.037	0.000	0.000	0.000	0.000
216	A	267	ASP	-1	-0.783	-0.858	15.210	-0.719	-0.719	0.000	0.000	0.000	0.000
217	A	268	ILE	0	0.035	0.023	15.789	0.058	0.058	0.000	0.000	0.000	0.000
218	A	269	LEU	0	-0.050	-0.022	18.647	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	270	TYR	0	-0.013	-0.049	17.618	0.008	0.008	0.000	0.000	0.000	0.000
220	A	271	LYS	1	0.893	0.959	22.931	0.174	0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)