FMO DATABASE

FMODB ID: LZ1Q9

Calculation Name: 4KD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KD6

Chain ID: A

ChEMBL ID:

UniProt ID: B1GB42

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2577686.789351
FMO2-HF: Nuclear repulsion	2492705.875623
FMO2-HF: Total energy	-84980.913728
FMO2-MP2: Total energy	-85224.105599

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-30.411	-24.581	16.981	-10.944	-11.868	0.068

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.882 / q_NPA : -0.940

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	6	LEU	0	-0.020	0.001	2.698	4.118	7.963	1.225	-2.036	-3.034	0.017
4	A	7	PHE	0	0.030	0.000	5.403	-7.434	-7.405	-0.001	-0.003	-0.024	0.000
5	A	8	SER	0	-0.024	-0.007	8.636	-0.427	-0.427	0.000	0.000	0.000	0.000
6	A	9	ASN	0	0.018	0.000	11.622	-0.318	-0.318	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.027	0.011	13.645	-1.165	-1.165	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.026	0.004	17.922	-0.742	-0.742	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.878	0.928	19.786	-12.674	-12.674	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.005	0.024	17.690	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.064	0.050	14.551	0.719	0.719	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.025	-0.023	11.555	-0.782	-0.782	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.017	-0.008	8.946	2.525	2.525	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.003	-0.004	7.238	-3.532	-3.532	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.028	-0.007	5.938	7.779	7.779	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.038	-0.048	1.784	-34.054	-35.698	12.085	-5.668	-4.774	0.067
17	A	20	ARG	1	0.876	0.931	2.108	-33.017	-30.514	3.616	-2.786	-3.334	-0.019
18	A	21	PRO	0	0.056	0.034	4.220	-4.540	-4.372	0.000	-0.033	-0.135	0.000
19	A	22	GLU	-1	-0.925	-0.966	6.413	30.472	30.472	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.833	0.895	7.231	-24.227	-24.227	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.023	-0.018	9.081	-0.656	-0.656	0.000	0.000	0.000	0.000
22	A	25	ASN	0	-0.012	-0.024	6.251	1.809	1.809	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.005	0.036	7.316	0.077	0.077	0.000	0.000	0.000	0.000
24	A	27	TRP	0	0.040	0.004	6.904	3.705	3.705	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.031	0.001	5.817	-1.485	-1.485	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.034	0.003	8.366	1.179	1.179	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.072	0.044	6.521	0.019	0.019	0.000	0.000	0.000	0.000
28	A	31	MET	0	-0.044	0.016	3.515	-0.998	-0.069	0.056	-0.418	-0.567	0.003
29	A	32	ARG	1	0.808	0.873	6.101	-21.879	-21.879	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.914	-0.955	9.575	22.307	22.307	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.002	-0.013	5.669	-0.694	-0.694	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.007	0.002	7.504	-0.893	-0.893	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.036	-0.010	9.659	-2.097	-2.097	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.829	-0.893	11.739	20.398	20.398	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.008	0.000	10.526	-1.374	-1.374	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.032	-0.010	12.555	-1.570	-1.570	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.811	-0.875	15.130	15.387	15.387	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.807	0.894	13.739	-23.116	-23.116	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.073	0.027	11.973	-0.861	-0.861	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.035	0.042	17.678	-1.312	-1.312	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.908	0.946	20.771	-13.261	-13.261	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.853	-0.919	17.926	16.485	16.485	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.030	-0.021	21.043	-0.216	-0.216	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.879	-0.938	19.929	13.383	13.383	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.054	-0.008	17.502	0.239	0.239	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.053	-0.040	20.697	-0.556	-0.556	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.003	0.001	20.977	-0.551	-0.551	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.006	-0.001	15.464	0.762	0.762	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.002	0.019	15.125	-0.881	-0.881	0.000	0.000	0.000	0.000
50	A	53	MET	0	-0.002	0.008	11.641	1.459	1.459	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.037	-0.036	11.467	-1.856	-1.856	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.033	0.027	9.302	2.645	2.645	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.002	0.016	7.194	-1.528	-1.528	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.022	-0.017	9.162	-1.224	-1.224	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.027	-0.020	11.878	0.221	0.221	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.959	0.993	13.762	-18.521	-18.521	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.012	-0.022	11.953	-1.050	-1.050	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.001	0.038	11.694	1.525	1.525	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.017	-0.055	9.483	1.419	1.419	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.005	0.000	11.351	-1.547	-1.547	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.001	0.025	11.992	-1.197	-1.197	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.004	-0.010	11.324	1.756	1.756	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.749	-0.817	9.284	22.846	22.846	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.010	-0.003	11.398	-0.558	-0.558	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.067	-0.041	11.645	-0.879	-0.879	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.029	-0.001	13.941	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	82	VAL	0	0.091	0.035	18.846	0.735	0.735	0.000	0.000	0.000	0.000
68	A	83	LYS	1	1.009	1.009	21.255	-12.095	-12.095	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.829	-0.892	15.311	18.238	18.238	0.000	0.000	0.000	0.000
70	A	85	TRP	0	0.046	0.012	13.164	0.948	0.948	0.000	0.000	0.000	0.000
71	A	86	GLN	0	0.052	0.035	17.547	0.344	0.344	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.783	0.860	16.621	-17.207	-17.207	0.000	0.000	0.000	0.000
73	A	88	TYR	0	0.010	-0.001	11.544	0.312	0.312	0.000	0.000	0.000	0.000
74	A	89	TYR	0	-0.002	-0.029	16.344	0.230	0.230	0.000	0.000	0.000	0.000
75	A	90	THR	0	0.000	-0.016	19.442	-0.592	-0.592	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.008	0.015	16.667	-0.470	-0.470	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.037	-0.016	15.388	0.032	0.032	0.000	0.000	0.000	0.000
78	A	93	ARG	1	0.816	0.885	18.895	-12.184	-12.184	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.060	-0.052	21.469	-0.878	-0.878	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.042	0.008	18.121	-0.243	-0.243	0.000	0.000	0.000	0.000
81	A	96	SER	0	-0.047	-0.042	22.198	-0.629	-0.629	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.811	0.907	21.745	-14.957	-14.957	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.027	0.011	22.602	0.340	0.340	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.025	-0.011	16.391	0.695	0.695	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.001	-0.009	19.433	-0.665	-0.665	0.000	0.000	0.000	0.000
86	A	101	MET	0	-0.042	-0.009	15.751	1.634	1.634	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.013	0.007	15.989	-1.037	-1.037	0.000	0.000	0.000	0.000
88	A	103	LEU	0	0.005	-0.012	15.605	1.387	1.387	0.000	0.000	0.000	0.000
89	A	104	ASN	0	0.046	0.013	12.172	-1.115	-1.115	0.000	0.000	0.000	0.000
90	A	105	GLY	0	0.062	0.009	16.028	-0.394	-0.394	0.000	0.000	0.000	0.000
91	A	106	THR	0	-0.021	-0.012	16.636	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	107	ALA	0	-0.006	0.008	15.074	1.227	1.227	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.012	0.009	15.862	-1.044	-1.044	0.000	0.000	0.000	0.000
94	A	109	GLY	0	0.032	0.022	16.095	0.902	0.902	0.000	0.000	0.000	0.000
95	A	110	SER	0	0.025	-0.003	14.596	0.025	0.025	0.000	0.000	0.000	0.000
96	A	111	ALA	0	-0.011	-0.001	13.064	0.250	0.250	0.000	0.000	0.000	0.000
97	A	112	PHE	0	0.013	0.006	14.824	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	113	GLN	0	0.053	0.028	18.446	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.009	-0.005	13.781	-0.290	-0.290	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.024	0.005	16.866	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	116	LEU	0	-0.043	-0.020	17.938	-0.424	-0.424	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.024	-0.011	19.178	-0.593	-0.593	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.024	0.002	20.032	0.120	0.120	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.792	-0.849	20.658	12.775	12.775	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.011	-0.025	22.685	-0.548	-0.548	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.827	0.915	20.406	-12.493	-12.493	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.010	-0.003	21.004	-0.794	-0.794	0.000	0.000	0.000	0.000
108	A	123	GLY	0	0.029	0.016	20.350	0.859	0.859	0.000	0.000	0.000	0.000
109	A	124	HIS	0	0.053	0.037	18.661	-1.149	-1.149	0.000	0.000	0.000	0.000
110	A	125	PRO	0	0.026	-0.011	23.182	0.115	0.115	0.000	0.000	0.000	0.000
111	A	126	GLY	0	-0.001	0.017	22.493	-0.346	-0.346	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.104	-0.033	19.006	0.356	0.356	0.000	0.000	0.000	0.000
113	A	128	ARG	1	0.889	0.930	20.271	-12.838	-12.838	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.008	-0.013	19.660	0.657	0.657	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.029	0.018	20.651	-0.691	-0.691	0.000	0.000	0.000	0.000
116	A	131	GLN	0	-0.022	-0.039	20.679	0.830	0.830	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.034	0.031	20.268	-0.481	-0.481	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.775	-0.909	20.178	13.390	13.390	0.000	0.000	0.000	0.000
119	A	134	ILE	0	0.018	0.022	22.931	-0.109	-0.109	0.000	0.000	0.000	0.000
120	A	135	ASN	0	-0.056	-0.026	24.697	-0.571	-0.571	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.063	-0.020	22.264	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.007	0.001	24.282	0.023	0.023	0.000	0.000	0.000	0.000
123	A	138	ILE	0	-0.032	-0.009	21.701	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.013	0.009	25.100	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	140	SER	0	-0.021	-0.008	25.222	0.498	0.498	0.000	0.000	0.000	0.000
126	A	141	THR	0	0.041	0.009	25.388	-0.249	-0.249	0.000	0.000	0.000	0.000
127	A	142	THR	0	0.033	0.002	21.815	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.036	0.025	23.752	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	PRO	0	-0.010	-0.009	24.442	-0.135	-0.135	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.034	0.031	24.199	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	146	ILE	0	0.016	0.004	22.476	-0.228	-0.228	0.000	0.000	0.000	0.000
132	A	147	MET	0	-0.023	-0.008	25.479	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	148	ASN	0	0.029	-0.001	27.697	-0.398	-0.398	0.000	0.000	0.000	0.000
134	A	149	ALA	0	-0.014	0.001	29.244	-0.300	-0.300	0.000	0.000	0.000	0.000
135	A	150	MET	0	-0.058	-0.018	25.032	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	151	LEU	0	-0.024	-0.001	28.097	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	152	GLY	0	0.006	0.018	32.170	-0.303	-0.303	0.000	0.000	0.000	0.000
138	A	153	MET	0	0.025	-0.001	33.611	0.244	0.244	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.041	-0.012	34.842	0.133	0.133	0.000	0.000	0.000	0.000
140	A	155	ARG	1	1.014	1.000	31.808	-8.819	-8.819	0.000	0.000	0.000	0.000
141	A	156	THR	0	0.047	0.015	29.507	0.262	0.262	0.000	0.000	0.000	0.000
142	A	157	ILE	0	-0.012	0.009	30.538	0.227	0.227	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.791	-0.871	31.895	9.505	9.505	0.000	0.000	0.000	0.000
144	A	159	LEU	0	0.002	-0.008	27.333	0.137	0.137	0.000	0.000	0.000	0.000
145	A	160	THR	0	-0.048	-0.038	27.630	0.362	0.362	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.045	-0.039	28.532	0.104	0.104	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.035	-0.010	30.003	0.077	0.077	0.000	0.000	0.000	0.000
148	A	163	GLY	0	0.001	0.017	26.112	0.103	0.103	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.709	0.801	25.132	-9.369	-9.369	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.075	-0.038	20.639	0.322	0.322	0.000	0.000	0.000	0.000
151	A	166	MET	0	-0.004	0.006	24.374	-0.466	-0.466	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.771	-0.892	24.576	11.987	11.987	0.000	0.000	0.000	0.000
153	A	168	ALA	0	0.047	0.045	24.317	-0.226	-0.226	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.816	-0.911	25.671	9.303	9.303	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.786	-0.858	29.009	9.580	9.580	0.000	0.000	0.000	0.000
156	A	171	CYS	0	-0.052	-0.036	25.139	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	172	HIS	0	-0.066	-0.031	27.248	-0.223	-0.223	0.000	0.000	0.000	0.000
158	A	173	ARG	1	0.867	0.929	28.788	-9.310	-9.310	0.000	0.000	0.000	0.000
159	A	174	ILE	0	-0.123	-0.073	28.632	-0.308	-0.308	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.040	0.031	30.235	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	176	LEU	0	-0.052	-0.016	24.901	0.229	0.229	0.000	0.000	0.000	0.000
162	A	177	ILE	0	-0.025	-0.023	22.863	0.521	0.521	0.000	0.000	0.000	0.000
163	A	178	HIS	0	0.028	0.031	25.428	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	179	HIS	0	0.015	-0.001	25.659	-0.505	-0.505	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.012	0.005	24.942	0.562	0.562	0.000	0.000	0.000	0.000
166	A	181	VAL	0	-0.035	-0.023	23.654	-0.408	-0.408	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.863	-0.934	24.871	11.634	11.634	0.000	0.000	0.000	0.000
168	A	183	GLU	-1	-0.844	-0.945	19.417	15.685	15.685	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.870	-0.934	20.079	14.011	14.011	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.844	0.916	21.029	-12.859	-12.859	0.000	0.000	0.000	0.000
171	A	186	VAL	0	-0.039	-0.007	18.555	0.010	0.010	0.000	0.000	0.000	0.000
172	A	187	PHE	0	0.000	0.002	14.778	0.122	0.122	0.000	0.000	0.000	0.000
173	A	188	ASP	-1	-0.829	-0.925	18.275	14.950	14.950	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.813	0.902	21.217	-12.003	-12.003	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.006	0.000	18.921	-0.331	-0.331	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.023	0.003	18.828	-0.168	-0.168	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.833	-0.877	20.894	11.229	11.229	0.000	0.000	0.000	0.000
178	A	193	ILE	0	0.029	0.006	23.941	-0.404	-0.404	0.000	0.000	0.000	0.000
179	A	194	ALA	0	-0.001	-0.004	21.022	-0.324	-0.324	0.000	0.000	0.000	0.000
180	A	195	THR	0	-0.043	-0.043	23.009	-0.185	-0.185	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.873	-0.908	24.855	10.310	10.310	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.035	-0.041	24.899	-0.442	-0.442	0.000	0.000	0.000	0.000
183	A	198	ALA	0	-0.027	-0.013	24.213	-0.212	-0.212	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.054	-0.014	26.213	-0.249	-0.249	0.000	0.000	0.000	0.000
185	A	200	LYS	1	0.816	0.907	29.614	-10.771	-10.771	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.009	-0.012	30.838	0.182	0.182	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.062	0.023	29.173	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.033	-0.015	30.526	0.174	0.174	0.000	0.000	0.000	0.000
189	A	204	ALA	0	0.021	0.018	33.150	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	205	MET	0	0.073	0.055	27.639	0.063	0.063	0.000	0.000	0.000	0.000
191	A	206	ARG	1	0.963	0.986	28.605	-10.088	-10.088	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.064	-0.040	29.616	0.005	0.005	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.895	-0.946	31.442	9.479	9.479	0.000	0.000	0.000	0.000
194	A	209	LYS	1	0.805	0.879	22.756	-13.592	-13.592	0.000	0.000	0.000	0.000
195	A	210	GLN	0	-0.073	-0.037	28.767	0.243	0.243	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.899	0.937	30.200	-8.843	-8.843	0.000	0.000	0.000	0.000
197	A	212	PHE	0	0.047	0.010	28.276	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	213	ARG	1	0.847	0.940	24.918	-11.889	-11.889	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.832	-0.910	29.086	9.056	9.056	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.065	-0.034	32.564	-0.249	-0.249	0.000	0.000	0.000	0.000
201	A	216	THR	0	0.002	-0.003	29.155	0.106	0.106	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.792	-0.863	28.038	11.387	11.387	0.000	0.000	0.000	0.000
203	A	218	PRO	0	0.001	-0.001	30.781	0.094	0.094	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.025	0.016	31.777	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	220	PHE	0	0.012	0.004	22.935	0.271	0.271	0.000	0.000	0.000	0.000
206	A	221	ILE	0	-0.024	-0.023	28.137	0.224	0.224	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.903	-0.935	30.154	9.152	9.152	0.000	0.000	0.000	0.000
208	A	223	CYS	0	-0.067	-0.027	26.997	0.181	0.181	0.000	0.000	0.000	0.000
209	A	224	ILE	0	-0.001	-0.007	24.901	0.263	0.263	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.948	-0.966	27.176	9.287	9.287	0.000	0.000	0.000	0.000
211	A	226	ALA	0	-0.087	-0.063	30.256	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	227	GLY	0	-0.001	-0.002	26.584	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	228	GLU	-1	-0.949	-0.949	26.386	11.320	11.320	0.000	0.000	0.000	0.000
214	A	229	ARG	1	0.889	0.946	28.517	-8.969	-8.969	0.000	0.000	0.000	0.000
215	A	230	ILE	0	-0.081	-0.034	28.125	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)