FMO DATABASE

FMODB ID: 396KL

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	OptH
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	-2576799.487354
FMO2-HF: Nuclear repulsion	2491819.689721
FMO2-HF: Total energy	-84979.797634
FMO2-MP2: Total energy	-85222.978545

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.
-2.117	4.876	2.77	-3.877	-5.886	1.7347234759768E-18

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 : -0.930 / q_NPA : -0.969

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	-0.030	-0.013	3.120	5.856	7.833	0.042	-0.763	-1.256	0.003
4	A	7	PHE	0	0.032	0.001	5.505	-4.311	-4.311	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.009	-0.007	9.064	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.025	-0.013	12.048	-0.662	-0.662	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.014	0.008	14.154	-0.830	-0.830	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.032	0.009	18.352	-0.615	-0.615	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.920	0.960	20.139	-11.866	-11.866	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.005	0.031	17.559	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.053	0.044	14.881	0.584	0.584	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.003	-0.017	11.269	-0.686	-0.686	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.018	-0.009	8.888	1.982	1.982	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.003	0.003	7.179	-2.585	-2.585	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.019	-0.007	5.902	5.193	5.193	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.013	-0.010	2.328	-12.991	-11.323	0.877	-0.781	-1.765	0.006
17	A	20	ARG	1	0.858	0.914	2.369	-32.085	-29.623	1.814	-1.986	-2.290	-0.011
18	A	21	PRO	0	0.068	0.031	4.218	-3.550	-3.413	0.000	-0.027	-0.109	0.000
19	A	22	GLU	-1	-0.933	-0.959	6.588	31.213	31.213	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.832	0.913	7.302	-24.726	-24.726	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.016	-0.013	9.074	-0.670	-0.670	0.000	0.000	0.000	0.000
22	A	25	ASN	0	-0.023	-0.030	6.250	1.287	1.287	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.010	0.028	7.315	0.038	0.038	0.000	0.000	0.000	0.000
24	A	27	TRP	0	0.042	0.018	6.899	3.696	3.696	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.013	-0.004	5.745	-1.807	-1.807	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.051	0.007	8.366	0.946	0.946	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.073	0.038	6.405	-0.371	-0.371	0.000	0.000	0.000	0.000
28	A	31	MET	0	-0.057	0.012	3.605	-0.700	0.049	0.037	-0.320	-0.466	0.002
29	A	32	ARG	1	0.850	0.921	6.059	-22.382	-22.382	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.930	-0.959	9.537	23.476	23.476	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.032	0.016	6.090	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.022	-0.014	7.465	-1.337	-1.337	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.022	0.008	9.606	-2.107	-2.107	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.898	-0.935	11.463	21.973	21.973	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.039	-0.028	10.532	-1.388	-1.388	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.032	-0.015	12.511	-1.569	-1.569	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.887	-0.948	15.080	15.352	15.352	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.914	0.958	13.635	-22.758	-22.758	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.063	0.021	12.448	-0.800	-0.800	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.068	0.055	17.857	-1.139	-1.139	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.896	0.946	20.762	-12.890	-12.890	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.832	-0.923	18.654	15.535	15.535	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.038	-0.017	21.553	-0.294	-0.294	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.895	-0.953	20.426	13.077	13.077	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.069	-0.015	18.254	0.100	0.100	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.057	-0.041	21.236	-0.472	-0.472	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.003	-0.001	21.177	-0.484	-0.484	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.002	0.005	15.450	0.664	0.664	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.007	0.021	14.845	-0.715	-0.715	0.000	0.000	0.000	0.000
50	A	53	MET	0	-0.010	0.002	11.593	1.250	1.250	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.028	-0.031	11.376	-1.380	-1.380	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.031	0.024	9.312	2.125	2.125	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.002	0.014	7.383	-1.282	-1.282	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.031	-0.023	9.455	-0.582	-0.582	0.000	0.000	0.000	0.000
55	A	58	ASN	0	0.027	0.015	12.291	0.177	0.177	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.967	0.990	13.719	-17.563	-17.563	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.016	-0.025	12.053	-0.842	-0.842	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.007	0.049	11.697	1.204	1.204	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.016	-0.046	9.670	1.195	1.195	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.011	0.005	11.348	-1.384	-1.384	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.002	0.024	12.004	-1.049	-1.049	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.006	-0.006	11.320	1.452	1.452	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.746	-0.864	9.339	23.420	23.420	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.018	-0.020	11.390	-0.553	-0.553	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.046	-0.009	12.003	-0.846	-0.846	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.024	0.003	13.846	0.054	0.054	0.000	0.000	0.000	0.000
67	A	82	VAL	0	0.093	0.024	18.846	0.680	0.680	0.000	0.000	0.000	0.000
68	A	83	LYS	1	1.031	1.024	21.255	-12.567	-12.567	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.881	-0.947	15.940	18.160	18.160	0.000	0.000	0.000	0.000
70	A	85	TRP	0	0.033	0.009	13.392	0.817	0.817	0.000	0.000	0.000	0.000
71	A	86	GLN	0	0.078	0.047	17.547	0.241	0.241	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.852	0.929	16.859	-17.066	-17.066	0.000	0.000	0.000	0.000
73	A	88	TYR	0	0.008	-0.010	11.586	0.223	0.223	0.000	0.000	0.000	0.000
74	A	89	TYR	0	0.006	-0.015	16.292	0.155	0.155	0.000	0.000	0.000	0.000
75	A	90	THR	0	-0.028	-0.028	19.388	-0.654	-0.654	0.000	0.000	0.000	0.000
76	A	91	ALA	0	0.003	0.006	16.653	-0.464	-0.464	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.025	-0.013	15.425	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	93	ARG	1	0.796	0.872	18.839	-11.869	-11.869	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.057	-0.027	21.223	-0.797	-0.797	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.074	-0.015	18.052	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	96	SER	0	-0.081	-0.058	22.144	-0.598	-0.598	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.818	0.906	21.993	-14.227	-14.227	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.021	0.004	22.551	0.324	0.324	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.025	-0.004	16.400	0.600	0.600	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.001	-0.008	19.326	-0.567	-0.567	0.000	0.000	0.000	0.000
86	A	101	MET	0	-0.035	-0.007	15.662	1.338	1.338	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.031	0.011	15.930	-0.872	-0.872	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.020	-0.023	15.612	1.118	1.118	0.000	0.000	0.000	0.000
89	A	104	ASN	0	0.045	0.013	12.268	-0.866	-0.866	0.000	0.000	0.000	0.000
90	A	105	GLY	0	0.071	0.009	16.041	-0.299	-0.299	0.000	0.000	0.000	0.000
91	A	106	THR	0	-0.012	-0.006	16.655	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	107	ALA	0	0.002	0.011	15.075	1.080	1.080	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.008	0.007	15.862	-0.949	-0.949	0.000	0.000	0.000	0.000
94	A	109	GLY	0	0.022	0.016	16.094	0.858	0.858	0.000	0.000	0.000	0.000
95	A	110	SER	0	0.045	0.009	14.525	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	111	ALA	0	-0.001	0.002	13.060	0.197	0.197	0.000	0.000	0.000	0.000
97	A	112	PHE	0	-0.009	-0.005	14.825	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	113	GLN	0	0.033	0.000	18.447	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.015	-0.008	13.868	-0.266	-0.266	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.022	0.005	16.891	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	116	LEU	0	-0.042	-0.026	17.943	-0.438	-0.438	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.025	-0.008	19.169	-0.538	-0.538	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.032	-0.005	20.074	0.113	0.113	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.784	-0.869	20.665	12.032	12.032	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.049	-0.035	22.691	-0.484	-0.484	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.832	0.908	20.377	-11.795	-11.795	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.011	0.002	21.012	-0.694	-0.694	0.000	0.000	0.000	0.000
108	A	123	GLY	0	0.030	0.015	20.357	0.737	0.737	0.000	0.000	0.000	0.000
109	A	124	HIS	0	0.069	0.048	18.721	-1.005	-1.005	0.000	0.000	0.000	0.000
110	A	125	PRO	0	0.024	-0.018	23.187	0.149	0.149	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.000	0.020	22.498	-0.283	-0.283	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.105	-0.032	18.975	0.356	0.356	0.000	0.000	0.000	0.000
113	A	128	ARG	1	0.950	0.976	20.261	-12.322	-12.322	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.014	-0.017	19.278	0.554	0.554	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.024	0.019	20.663	-0.627	-0.627	0.000	0.000	0.000	0.000
116	A	131	GLN	0	0.061	0.019	20.678	0.938	0.938	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.029	0.021	20.149	-0.451	-0.451	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.835	-0.933	20.321	13.066	13.066	0.000	0.000	0.000	0.000
119	A	134	ILE	0	0.031	0.026	22.927	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	135	ASN	0	-0.030	-0.013	24.712	-0.538	-0.538	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.069	-0.021	22.225	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.008	0.000	24.275	0.049	0.049	0.000	0.000	0.000	0.000
123	A	138	ILE	0	-0.033	-0.008	21.693	0.007	0.007	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.016	0.008	25.095	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	140	SER	0	-0.024	-0.016	25.212	0.494	0.494	0.000	0.000	0.000	0.000
126	A	141	THR	0	0.025	-0.003	25.386	-0.244	-0.244	0.000	0.000	0.000	0.000
127	A	142	THR	0	0.056	0.018	21.589	-0.143	-0.143	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.038	0.020	23.733	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	144	PRO	0	-0.029	-0.015	24.441	-0.163	-0.163	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.035	0.032	24.278	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	146	ILE	0	0.014	0.002	22.465	-0.225	-0.225	0.000	0.000	0.000	0.000
132	A	147	MET	0	-0.034	-0.014	25.408	-0.155	-0.155	0.000	0.000	0.000	0.000
133	A	148	ASN	0	0.037	0.002	27.701	-0.404	-0.404	0.000	0.000	0.000	0.000
134	A	149	ALA	0	-0.022	0.000	29.251	-0.294	-0.294	0.000	0.000	0.000	0.000
135	A	150	MET	0	-0.068	-0.024	25.049	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	151	LEU	0	-0.019	-0.002	28.097	-0.178	-0.178	0.000	0.000	0.000	0.000
137	A	152	GLY	0	0.008	0.021	32.173	-0.285	-0.285	0.000	0.000	0.000	0.000
138	A	153	MET	0	0.028	-0.005	33.612	0.234	0.234	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.039	-0.011	34.892	0.119	0.119	0.000	0.000	0.000	0.000
140	A	155	ARG	1	0.999	0.993	31.826	-8.535	-8.535	0.000	0.000	0.000	0.000
141	A	156	THR	0	0.052	0.025	29.551	0.251	0.251	0.000	0.000	0.000	0.000
142	A	157	ILE	0	-0.007	0.016	30.537	0.239	0.239	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.807	-0.883	32.085	9.127	9.127	0.000	0.000	0.000	0.000
144	A	159	LEU	0	0.015	0.014	27.176	0.150	0.150	0.000	0.000	0.000	0.000
145	A	160	THR	0	-0.065	-0.053	27.628	0.363	0.363	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.039	-0.032	28.529	0.121	0.121	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.043	-0.032	29.990	0.073	0.073	0.000	0.000	0.000	0.000
148	A	163	GLY	0	0.000	0.017	26.108	0.111	0.111	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.732	0.824	25.129	-9.059	-9.059	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.065	-0.038	20.900	0.304	0.304	0.000	0.000	0.000	0.000
151	A	166	MET	0	-0.018	-0.002	24.373	-0.444	-0.444	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.834	-0.937	24.565	11.294	11.294	0.000	0.000	0.000	0.000
153	A	168	ALA	0	0.045	0.031	24.435	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.864	-0.938	25.674	8.842	8.842	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.791	-0.866	28.955	9.177	9.177	0.000	0.000	0.000	0.000
156	A	171	CYS	0	-0.047	-0.030	24.922	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	172	HIS	0	-0.050	-0.011	27.251	-0.249	-0.249	0.000	0.000	0.000	0.000
158	A	173	ARG	1	0.900	0.961	28.792	-8.820	-8.820	0.000	0.000	0.000	0.000
159	A	174	ILE	0	-0.129	-0.078	28.671	-0.278	-0.278	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.039	0.033	30.240	-0.046	-0.046	0.000	0.000	0.000	0.000
161	A	176	LEU	0	-0.057	-0.019	24.909	0.217	0.217	0.000	0.000	0.000	0.000
162	A	177	ILE	0	-0.018	-0.014	22.950	0.464	0.464	0.000	0.000	0.000	0.000
163	A	178	HIS	0	0.059	0.040	25.440	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.003	-0.014	25.671	-0.466	-0.466	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.011	0.016	25.009	0.495	0.495	0.000	0.000	0.000	0.000
166	A	181	VAL	0	-0.061	-0.031	23.558	-0.377	-0.377	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.871	-0.936	24.948	10.799	10.799	0.000	0.000	0.000	0.000
168	A	183	GLU	-1	-0.894	-0.975	19.086	14.640	14.640	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.950	-0.989	20.148	12.853	12.853	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.943	0.978	21.302	-11.391	-11.391	0.000	0.000	0.000	0.000
171	A	186	VAL	0	-0.041	-0.007	18.357	0.000	0.000	0.000	0.000	0.000	0.000
172	A	187	PHE	0	0.012	0.004	14.704	0.082	0.082	0.000	0.000	0.000	0.000
173	A	188	ASP	-1	-0.824	-0.923	18.349	13.518	13.518	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.890	0.961	21.424	-11.074	-11.074	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.003	0.004	18.836	-0.265	-0.265	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.023	0.002	18.770	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.885	-0.927	20.979	10.525	10.525	0.000	0.000	0.000	0.000
178	A	193	ILE	0	0.015	0.005	23.685	-0.317	-0.317	0.000	0.000	0.000	0.000
179	A	194	ALA	0	-0.011	-0.011	20.884	-0.250	-0.250	0.000	0.000	0.000	0.000
180	A	195	THR	0	-0.052	-0.047	22.891	-0.109	-0.109	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.946	-0.965	24.911	9.807	9.807	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.051	-0.051	24.912	-0.371	-0.371	0.000	0.000	0.000	0.000
183	A	198	ALA	0	-0.029	-0.013	24.185	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.050	-0.013	26.187	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	200	LYS	1	0.901	0.965	29.547	-9.941	-9.941	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.010	-0.011	30.956	0.186	0.186	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.072	0.023	29.520	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.037	-0.013	30.517	0.178	0.178	0.000	0.000	0.000	0.000
189	A	204	ALA	0	0.034	0.022	33.099	0.001	0.001	0.000	0.000	0.000	0.000
190	A	205	MET	0	0.055	0.049	27.674	0.061	0.061	0.000	0.000	0.000	0.000
191	A	206	ARG	1	0.970	0.989	28.549	-9.752	-9.752	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.059	-0.041	29.564	0.024	0.024	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.887	-0.942	31.483	9.061	9.061	0.000	0.000	0.000	0.000
194	A	209	LYS	1	0.815	0.897	22.747	-12.788	-12.788	0.000	0.000	0.000	0.000
195	A	210	GLN	0	-0.070	-0.034	28.712	0.246	0.246	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.907	0.950	30.145	-8.597	-8.597	0.000	0.000	0.000	0.000
197	A	212	PHE	0	0.044	0.015	28.309	-0.136	-0.136	0.000	0.000	0.000	0.000
198	A	213	ARG	1	0.949	0.998	24.864	-11.628	-11.628	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.840	-0.922	29.030	8.825	8.825	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.069	-0.033	32.508	-0.221	-0.221	0.000	0.000	0.000	0.000
201	A	216	THR	0	-0.006	-0.010	29.199	0.057	0.057	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.849	-0.901	28.330	10.935	10.935	0.000	0.000	0.000	0.000
203	A	218	PRO	0	0.005	0.002	30.726	0.101	0.101	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.018	0.009	31.780	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	220	PHE	0	-0.001	-0.006	22.928	0.296	0.296	0.000	0.000	0.000	0.000
206	A	221	ILE	0	-0.024	-0.020	28.137	0.222	0.222	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.912	-0.942	30.154	9.013	9.013	0.000	0.000	0.000	0.000
208	A	223	CYS	0	-0.046	-0.014	27.028	0.192	0.192	0.000	0.000	0.000	0.000
209	A	224	ILE	0	0.004	0.003	25.032	0.272	0.272	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.952	-0.972	27.176	9.234	9.234	0.000	0.000	0.000	0.000
211	A	226	ALA	0	-0.082	-0.060	30.246	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	227	GLY	0	-0.011	-0.003	26.584	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	228	GLU	-1	-0.931	-0.946	26.735	11.242	11.242	0.000	0.000	0.000	0.000
214	A	229	ARG	1	0.888	0.943	28.517	-8.863	-8.863	0.000	0.000	0.000	0.000
215	A	230	ILE	0	-0.093	-0.037	28.074	-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:4:ASP)