FMO DATABASE

FMODB ID: K9573

Calculation Name: 4F15-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: D

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3032854.513855
FMO2-HF: Nuclear repulsion	2935919.647742
FMO2-HF: Total energy	-96934.866113
FMO2-MP2: Total energy	-97218.479877

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(D:43:LYS)

Summations of interaction energy for fragment #1(D:43:LYS)

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.
-41.827	-40.288	-0.016	-0.652	-0.872	0

Interaction energy analysis for fragmet #1(D:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.979

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].
3	D	45	ARG	1	0.964	0.976	3.864	32.044	33.583	-0.016	-0.652	-0.872
4	D	46	GLY	0	0.020	0.002	6.599	-1.660	-1.660	0.000	0.000	0.000
5	D	47	VAL	0	0.016	0.009	7.998	1.871	1.871	0.000	0.000	0.000
6	D	48	ALA	0	0.001	0.023	10.651	1.627	1.627	0.000	0.000	0.000
7	D	49	PRO	0	0.003	0.000	12.571	0.051	0.051	0.000	0.000	0.000
8	D	50	LEU	0	-0.016	-0.003	16.182	-0.393	-0.393	0.000	0.000	0.000
9	D	51	HIS	0	0.004	-0.002	11.142	-0.109	-0.109	0.000	0.000	0.000
10	D	52	LEU	0	-0.017	-0.013	16.674	0.841	0.841	0.000	0.000	0.000
11	D	53	GLY	0	-0.007	0.003	18.502	-0.553	-0.553	0.000	0.000	0.000
12	D	54	LYN	0	-0.045	-0.018	19.477	0.370	0.370	0.000	0.000	0.000
13	D	55	CYS	0	-0.122	-0.018	21.926	0.061	0.061	0.000	0.000	0.000
14	D	56	ASN	0	0.063	0.038	20.501	-0.191	-0.191	0.000	0.000	0.000
15	D	57	ILE	0	0.050	0.001	19.701	0.689	0.689	0.000	0.000	0.000
16	D	58	ALA	0	-0.017	0.005	23.145	0.581	0.581	0.000	0.000	0.000
17	D	59	GLY	0	0.062	0.023	25.419	0.532	0.532	0.000	0.000	0.000
18	D	60	TRP	0	0.008	-0.017	24.165	0.454	0.454	0.000	0.000	0.000
19	D	61	ILE	0	-0.017	-0.002	26.500	0.473	0.473	0.000	0.000	0.000
20	D	62	LEU	0	0.010	0.016	28.446	0.525	0.525	0.000	0.000	0.000
21	D	63	GLY	0	-0.026	-0.017	29.833	0.447	0.447	0.000	0.000	0.000
22	D	64	ASN	0	-0.033	-0.046	28.316	0.734	0.734	0.000	0.000	0.000
23	D	65	PRO	0	-0.010	-0.011	30.087	-0.227	-0.227	0.000	0.000	0.000
24	D	66	GLU	-1	-0.898	-0.933	25.767	-11.952	-11.952	0.000	0.000	0.000
25	D	68	GLU	-1	-0.908	-0.956	27.080	-9.803	-9.803	0.000	0.000	0.000
26	D	69	SER	0	0.022	0.010	24.383	0.088	0.088	0.000	0.000	0.000
27	D	70	LEU	0	-0.020	-0.011	20.336	-0.024	-0.024	0.000	0.000	0.000
28	D	71	SER	0	0.013	0.016	23.538	-0.326	-0.326	0.000	0.000	0.000
29	D	72	THR	0	-0.015	-0.018	26.079	-0.032	-0.032	0.000	0.000	0.000
30	D	73	ALA	0	-0.005	-0.005	28.247	0.237	0.237	0.000	0.000	0.000
31	D	74	SER	0	-0.042	-0.016	24.103	-0.222	-0.222	0.000	0.000	0.000
32	D	75	SER	0	-0.033	-0.023	23.980	0.193	0.193	0.000	0.000	0.000
33	D	76	TRP	0	-0.039	-0.033	18.846	-0.163	-0.163	0.000	0.000	0.000
34	D	77	SER	0	0.031	0.017	15.490	0.326	0.326	0.000	0.000	0.000
35	D	78	TYR	0	0.010	-0.008	9.888	-0.262	-0.262	0.000	0.000	0.000
36	D	79	ILE	0	0.015	0.025	16.594	-0.260	-0.260	0.000	0.000	0.000
37	D	80	VAL	0	-0.014	-0.006	12.472	-1.360	-1.360	0.000	0.000	0.000
38	D	81	GLU	-1	-0.734	-0.841	15.236	-15.195	-15.195	0.000	0.000	0.000
39	D	82	THR	0	0.010	0.008	15.211	-1.315	-1.315	0.000	0.000	0.000
40	D	83	SER	0	-0.029	-0.020	16.257	1.251	1.251	0.000	0.000	0.000
41	D	84	SER	0	0.055	0.041	18.254	-0.321	-0.321	0.000	0.000	0.000
42	D	85	SER	0	-0.005	-0.022	20.137	0.687	0.687	0.000	0.000	0.000
43	D	86	ASP	-1	-0.901	-0.922	22.449	-13.300	-13.300	0.000	0.000	0.000
44	D	87	ASN	0	-0.134	-0.084	24.719	0.382	0.382	0.000	0.000	0.000
45	D	88	GLY	0	0.059	0.018	24.950	0.443	0.443	0.000	0.000	0.000
46	D	89	THR	0	-0.018	0.005	25.867	0.124	0.124	0.000	0.000	0.000
47	D	90	CYS	0	0.002	0.023	29.417	-0.078	-0.078	0.000	0.000	0.000
48	D	91	TYR	0	-0.013	-0.025	31.514	0.210	0.210	0.000	0.000	0.000
49	D	92	PRO	0	0.011	0.017	32.471	-0.208	-0.208	0.000	0.000	0.000
50	D	93	GLY	0	0.029	-0.007	32.296	0.406	0.406	0.000	0.000	0.000
51	D	94	ASP	-1	-0.845	-0.894	31.170	-10.031	-10.031	0.000	0.000	0.000
52	D	95	PHE	0	-0.028	-0.019	28.152	0.253	0.253	0.000	0.000	0.000
53	D	96	ILE	0	-0.033	-0.016	29.184	-0.293	-0.293	0.000	0.000	0.000
54	D	97	ASP	-1	-0.829	-0.922	29.784	-9.674	-9.674	0.000	0.000	0.000
55	D	98	TYR	0	-0.001	0.006	22.044	-0.224	-0.224	0.000	0.000	0.000
56	D	99	GLU	-1	-0.868	-0.938	23.437	-12.268	-12.268	0.000	0.000	0.000
57	D	100	GLU	-1	-0.908	-0.961	23.844	-11.012	-11.012	0.000	0.000	0.000
58	D	101	LEU	0	-0.030	-0.019	25.838	-0.204	-0.204	0.000	0.000	0.000
59	D	102	ARG	1	0.808	0.880	17.817	16.129	16.129	0.000	0.000	0.000
60	D	103	GLU	-1	-0.764	-0.823	21.032	-14.049	-14.049	0.000	0.000	0.000
61	D	104	GLN	0	0.038	0.021	22.478	-0.259	-0.259	0.000	0.000	0.000
62	D	105	LEU	0	-0.012	-0.019	23.920	0.310	0.310	0.000	0.000	0.000
63	D	106	SER	0	-0.042	-0.028	19.148	-0.763	-0.763	0.000	0.000	0.000
64	D	107	SER	0	0.002	-0.017	20.167	-0.368	-0.368	0.000	0.000	0.000
65	D	108	VAL	0	-0.022	0.008	21.880	0.554	0.554	0.000	0.000	0.000
66	D	109	SER	0	0.025	-0.011	24.457	-0.253	-0.253	0.000	0.000	0.000
67	D	110	SER	0	-0.030	-0.023	26.548	0.253	0.253	0.000	0.000	0.000
68	D	111	PHE	0	0.024	0.005	27.478	-0.026	-0.026	0.000	0.000	0.000
69	D	112	GLU	-1	-0.816	-0.879	29.610	-8.590	-8.590	0.000	0.000	0.000
70	D	113	ARG	1	0.929	0.982	32.466	9.854	9.854	0.000	0.000	0.000
71	D	114	PHE	0	0.021	0.012	34.207	0.208	0.208	0.000	0.000	0.000
72	D	115	GLU	-1	-0.797	-0.907	38.046	-7.828	-7.828	0.000	0.000	0.000
73	D	116	ILE	0	-0.035	-0.005	39.798	0.213	0.213	0.000	0.000	0.000
74	D	117	PHE	0	-0.028	-0.013	41.920	0.205	0.205	0.000	0.000	0.000
75	D	118	PRO	0	0.039	0.023	44.001	-0.075	-0.075	0.000	0.000	0.000
76	D	119	LYS	1	0.863	0.926	43.894	7.306	7.306	0.000	0.000	0.000
77	D	120	THR	0	-0.032	-0.018	45.796	0.071	0.071	0.000	0.000	0.000
78	D	121	SER	0	0.031	0.003	49.280	0.071	0.071	0.000	0.000	0.000
79	D	122	SER	0	0.010	0.003	47.568	0.120	0.120	0.000	0.000	0.000
80	D	123	TRP	0	0.035	0.004	44.959	0.115	0.115	0.000	0.000	0.000
81	D	124	PRO	0	0.032	0.026	50.843	0.035	0.035	0.000	0.000	0.000
82	D	125	ASN	0	-0.052	-0.030	54.318	0.051	0.051	0.000	0.000	0.000
83	D	126	HIS	0	0.029	0.009	50.757	0.001	0.001	0.000	0.000	0.000
84	D	127	ASP	-1	-0.802	-0.889	50.401	-6.301	-6.301	0.000	0.000	0.000
85	D	128	SER	0	0.061	0.032	46.539	-0.106	-0.106	0.000	0.000	0.000
86	D	129	ASN	0	-0.023	-0.015	46.022	-0.307	-0.307	0.000	0.000	0.000
87	D	130	LYS	1	0.883	0.924	46.785	6.209	6.209	0.000	0.000	0.000
88	D	131	GLY	0	0.021	0.041	43.855	-0.036	-0.036	0.000	0.000	0.000
89	D	132	VAL	0	-0.043	-0.020	41.087	-0.197	-0.197	0.000	0.000	0.000
90	D	133	THR	0	0.019	-0.002	37.807	0.147	0.147	0.000	0.000	0.000
91	D	134	ALA	0	0.000	-0.014	38.926	-0.118	-0.118	0.000	0.000	0.000
92	D	135	ALA	0	-0.003	0.010	35.296	-0.132	-0.132	0.000	0.000	0.000
93	D	137	PRO	0	-0.029	-0.012	34.256	0.210	0.210	0.000	0.000	0.000
94	D	138	HIS	0	0.039	0.013	33.813	-0.158	-0.158	0.000	0.000	0.000
95	D	139	ALA	0	-0.021	-0.020	35.425	0.158	0.158	0.000	0.000	0.000
96	D	140	GLY	0	0.005	0.014	37.009	0.205	0.205	0.000	0.000	0.000
97	D	141	ALA	0	-0.015	-0.010	39.973	0.170	0.170	0.000	0.000	0.000
98	D	142	LYS	1	0.912	0.960	39.249	7.106	7.106	0.000	0.000	0.000
99	D	143	SER	0	0.016	0.010	37.348	0.261	0.261	0.000	0.000	0.000
100	D	144	PHE	0	0.023	-0.017	37.158	0.035	0.035	0.000	0.000	0.000
101	D	145	TYR	0	0.023	0.000	31.095	-0.185	-0.185	0.000	0.000	0.000
102	D	146	LYS	1	0.940	0.985	34.009	8.865	8.865	0.000	0.000	0.000
103	D	147	ASN	0	-0.021	-0.038	31.601	0.467	0.467	0.000	0.000	0.000
104	D	148	LEU	0	-0.007	0.025	34.582	0.127	0.127	0.000	0.000	0.000
105	D	149	ILE	0	-0.036	-0.020	38.399	0.135	0.135	0.000	0.000	0.000
106	D	150	TRP	0	-0.008	0.009	39.980	0.000	0.000	0.000	0.000	0.000
107	D	151	LEU	0	-0.041	-0.016	42.783	0.143	0.143	0.000	0.000	0.000
108	D	152	VAL	0	-0.015	-0.001	46.452	-0.025	-0.025	0.000	0.000	0.000
109	D	153	LYS	1	0.795	0.918	49.113	6.085	6.085	0.000	0.000	0.000
110	D	154	LYS	1	0.839	0.914	52.912	5.939	5.939	0.000	0.000	0.000
111	D	155	GLY	0	-0.001	-0.003	55.177	0.078	0.078	0.000	0.000	0.000
112	D	156	ASN	0	-0.026	-0.030	57.041	-0.017	-0.017	0.000	0.000	0.000
113	D	157	SER	0	0.044	0.024	57.341	0.027	0.027	0.000	0.000	0.000
114	D	158	TYR	0	0.064	0.016	48.173	-0.084	-0.084	0.000	0.000	0.000
115	D	159	PRO	0	-0.035	-0.006	54.942	0.015	0.015	0.000	0.000	0.000
116	D	160	LYS	1	0.929	0.966	54.081	5.610	5.610	0.000	0.000	0.000
117	D	161	LEU	0	-0.020	0.011	47.805	0.097	0.097	0.000	0.000	0.000
118	D	162	SER	0	-0.008	-0.035	50.797	-0.043	-0.043	0.000	0.000	0.000
119	D	163	LYS	1	0.861	0.926	48.108	6.384	6.384	0.000	0.000	0.000
120	D	164	SER	0	0.008	-0.010	46.736	-0.033	-0.033	0.000	0.000	0.000
121	D	165	TYR	0	0.021	0.014	40.766	0.005	0.005	0.000	0.000	0.000
122	D	166	ILE	0	-0.015	-0.031	45.163	0.056	0.056	0.000	0.000	0.000
123	D	167	ASN	0	-0.053	-0.021	38.516	0.035	0.035	0.000	0.000	0.000
124	D	168	ASP	-1	-0.872	-0.933	42.728	-7.169	-7.169	0.000	0.000	0.000
125	D	169	LYS	1	0.805	0.893	37.802	8.316	8.316	0.000	0.000	0.000
126	D	170	GLY	0	0.027	0.018	39.683	-0.046	-0.046	0.000	0.000	0.000
127	D	171	LYS	1	0.768	0.861	32.149	9.349	9.349	0.000	0.000	0.000
128	D	172	GLU	-1	-0.765	-0.885	30.947	-10.082	-10.082	0.000	0.000	0.000
129	D	173	VAL	0	-0.049	-0.024	34.263	-0.136	-0.136	0.000	0.000	0.000
130	D	174	LEU	0	0.027	0.026	29.631	0.106	0.106	0.000	0.000	0.000
131	D	175	VAL	0	-0.037	-0.029	33.812	0.094	0.094	0.000	0.000	0.000
132	D	176	LEU	0	0.043	0.012	30.438	-0.086	-0.086	0.000	0.000	0.000
133	D	177	TRP	0	-0.075	-0.036	35.080	0.228	0.228	0.000	0.000	0.000
134	D	178	GLY	0	0.061	0.026	36.188	-0.302	-0.302	0.000	0.000	0.000
135	D	179	ILE	0	-0.060	-0.023	38.144	0.292	0.292	0.000	0.000	0.000
136	D	180	HIS	0	0.061	0.045	39.752	-0.286	-0.286	0.000	0.000	0.000
137	D	181	HIS	0	0.033	0.021	39.498	0.405	0.405	0.000	0.000	0.000
138	D	182	PRO	0	-0.059	-0.027	42.515	-0.094	-0.094	0.000	0.000	0.000
139	D	183	SER	0	0.065	0.011	44.516	-0.066	-0.066	0.000	0.000	0.000
140	D	184	THR	0	0.036	0.005	45.426	0.133	0.133	0.000	0.000	0.000
141	D	185	SER	0	0.046	0.010	49.230	-0.024	-0.024	0.000	0.000	0.000
142	D	186	ALA	0	0.045	0.025	52.216	0.055	0.055	0.000	0.000	0.000
143	D	187	ASP	-1	-0.818	-0.867	45.705	-7.059	-7.059	0.000	0.000	0.000
144	D	188	GLN	0	0.060	0.016	48.715	-0.144	-0.144	0.000	0.000	0.000
145	D	189	GLN	0	-0.026	-0.005	50.006	0.088	0.088	0.000	0.000	0.000
146	D	190	SER	0	-0.010	-0.025	50.497	0.102	0.102	0.000	0.000	0.000
147	D	191	LEU	0	-0.011	0.014	45.344	0.048	0.048	0.000	0.000	0.000
148	D	192	TYR	0	0.063	0.020	44.848	0.004	0.004	0.000	0.000	0.000
149	D	193	GLN	0	-0.057	-0.017	51.465	0.030	0.030	0.000	0.000	0.000
150	D	194	ASN	0	-0.017	-0.021	53.720	0.151	0.151	0.000	0.000	0.000
151	D	195	ALA	0	0.013	0.015	53.215	-0.130	-0.130	0.000	0.000	0.000
152	D	196	ASP	-1	-0.840	-0.891	53.118	-6.254	-6.254	0.000	0.000	0.000
153	D	197	ALA	0	0.032	0.004	50.132	0.056	0.056	0.000	0.000	0.000
154	D	198	TYR	0	0.022	-0.015	48.365	-0.026	-0.026	0.000	0.000	0.000
155	D	199	VAL	0	0.027	0.011	43.679	0.080	0.080	0.000	0.000	0.000
156	D	200	PHE	0	-0.046	-0.026	45.768	-0.064	-0.064	0.000	0.000	0.000
157	D	201	VAL	0	0.024	0.019	41.170	-0.003	-0.003	0.000	0.000	0.000
158	D	202	GLY	0	0.009	0.005	44.496	0.077	0.077	0.000	0.000	0.000
159	D	203	SER	0	-0.016	-0.002	42.216	-0.221	-0.221	0.000	0.000	0.000
160	D	204	SER	0	-0.070	-0.062	43.536	0.114	0.114	0.000	0.000	0.000
161	D	205	ARG	1	0.955	0.974	35.627	8.531	8.531	0.000	0.000	0.000
162	D	206	TYR	0	0.033	0.019	35.828	-0.103	-0.103	0.000	0.000	0.000
163	D	207	SER	0	-0.043	-0.022	40.350	0.192	0.192	0.000	0.000	0.000
164	D	208	LYS	1	0.916	0.964	35.564	8.819	8.819	0.000	0.000	0.000
165	D	209	LYS	1	0.911	0.960	42.611	6.642	6.642	0.000	0.000	0.000
166	D	210	PHE	0	0.037	0.024	38.662	-0.011	-0.011	0.000	0.000	0.000
167	D	211	LYS	1	0.809	0.870	43.914	6.583	6.583	0.000	0.000	0.000
168	D	212	PRO	0	-0.019	0.002	44.457	-0.161	-0.161	0.000	0.000	0.000
169	D	213	GLU	-1	-0.824	-0.893	42.560	-7.485	-7.485	0.000	0.000	0.000
170	D	214	ILE	0	-0.056	-0.026	44.708	-0.088	-0.088	0.000	0.000	0.000
171	D	215	ALA	0	0.021	0.008	44.267	0.144	0.144	0.000	0.000	0.000
172	D	216	ILE	0	-0.003	0.002	43.874	-0.137	-0.137	0.000	0.000	0.000
173	D	217	ARG	1	0.769	0.876	39.009	7.707	7.707	0.000	0.000	0.000
174	D	218	PRO	0	0.023	-0.002	36.783	0.060	0.060	0.000	0.000	0.000
175	D	219	LYS	1	0.858	0.949	37.825	7.257	7.257	0.000	0.000	0.000
176	D	220	VAL	0	0.011	0.015	32.930	-0.124	-0.124	0.000	0.000	0.000
177	D	221	ARG	1	0.805	0.900	28.709	10.607	10.607	0.000	0.000	0.000
178	D	222	ASP	-1	-0.881	-0.947	36.153	-7.480	-7.480	0.000	0.000	0.000
179	D	223	GLN	0	-0.025	-0.020	37.834	0.318	0.318	0.000	0.000	0.000
180	D	224	GLU	-1	-0.821	-0.904	38.912	-7.438	-7.438	0.000	0.000	0.000
181	D	225	GLY	0	0.037	0.028	41.145	0.005	0.005	0.000	0.000	0.000
182	D	226	ARG	1	0.811	0.879	35.539	8.519	8.519	0.000	0.000	0.000
183	D	227	MET	0	-0.043	-0.015	35.844	0.328	0.328	0.000	0.000	0.000
184	D	228	ASN	0	-0.028	-0.010	34.932	-0.264	-0.264	0.000	0.000	0.000
185	D	229	TYR	0	0.026	0.001	31.993	0.336	0.336	0.000	0.000	0.000
186	D	230	TYR	0	0.013	-0.004	33.394	-0.092	-0.092	0.000	0.000	0.000
187	D	231	TRP	0	0.004	-0.011	29.781	0.179	0.179	0.000	0.000	0.000
188	D	232	THR	0	0.003	-0.008	34.247	0.064	0.064	0.000	0.000	0.000
189	D	233	LEU	0	0.032	0.021	31.752	-0.139	-0.139	0.000	0.000	0.000
190	D	234	VAL	0	-0.049	-0.023	35.375	0.278	0.278	0.000	0.000	0.000
191	D	235	GLU	-1	-0.819	-0.922	35.920	-8.801	-8.801	0.000	0.000	0.000
192	D	236	PRO	0	-0.027	-0.018	38.298	0.211	0.211	0.000	0.000	0.000
193	D	237	GLY	0	-0.015	0.002	41.327	0.147	0.147	0.000	0.000	0.000
194	D	238	ASP	-1	-0.790	-0.858	42.320	-7.169	-7.169	0.000	0.000	0.000
195	D	239	LYS	1	0.918	0.943	43.997	6.433	6.433	0.000	0.000	0.000
196	D	240	ILE	0	0.027	0.031	39.474	0.098	0.098	0.000	0.000	0.000
197	D	241	THR	0	-0.035	-0.010	43.467	0.180	0.180	0.000	0.000	0.000
198	D	242	PHE	0	0.022	0.014	40.199	-0.109	-0.109	0.000	0.000	0.000
199	D	243	GLU	-1	-0.860	-0.908	46.152	-6.082	-6.082	0.000	0.000	0.000
200	D	244	ALA	0	-0.022	-0.007	47.344	-0.116	-0.116	0.000	0.000	0.000
201	D	245	THR	0	-0.075	-0.022	49.389	0.168	0.168	0.000	0.000	0.000
202	D	246	GLY	0	0.040	0.009	49.639	0.128	0.128	0.000	0.000	0.000
203	D	247	ASN	0	-0.033	-0.034	45.023	0.079	0.079	0.000	0.000	0.000
204	D	248	LEU	0	-0.013	0.010	42.231	-0.180	-0.180	0.000	0.000	0.000
205	D	249	VAL	0	-0.050	-0.019	38.894	0.145	0.145	0.000	0.000	0.000
206	D	250	VAL	0	0.003	0.002	40.406	-0.164	-0.164	0.000	0.000	0.000
207	D	251	PRO	0	0.082	0.035	38.518	-0.096	-0.096	0.000	0.000	0.000
208	D	252	ARG	1	0.774	0.880	38.871	8.308	8.308	0.000	0.000	0.000
209	D	253	TYR	0	-0.091	-0.063	36.007	0.063	0.063	0.000	0.000	0.000
210	D	254	ALA	0	-0.016	0.004	35.614	-0.065	-0.065	0.000	0.000	0.000
211	D	255	PHE	0	0.012	-0.005	30.780	-0.030	-0.030	0.000	0.000	0.000
212	D	256	ALA	0	0.009	0.015	33.556	0.065	0.065	0.000	0.000	0.000
213	D	257	MET	0	-0.050	-0.022	27.374	-0.248	-0.248	0.000	0.000	0.000
214	D	258	GLU	-1	-0.805	-0.862	29.516	-9.477	-9.477	0.000	0.000	0.000
215	D	259	ARG	1	0.796	0.888	23.553	12.018	12.018	0.000	0.000	0.000
216	D	260	ASN	0	0.017	0.018	21.403	0.348	0.348	0.000	0.000	0.000
217	D	261	ALA	0	0.017	0.005	24.286	-0.249	-0.249	0.000	0.000	0.000
218	D	262	GLY	0	-0.021	-0.014	20.312	-0.108	-0.108	0.000	0.000	0.000
219	D	263	SER	0	-0.034	-0.021	18.930	-0.748	-0.748	0.000	0.000	0.000
220	D	264	GLY	0	-0.001	0.001	15.686	-0.659	-0.659	0.000	0.000	0.000
221	D	383	ASN	0	-0.032	-0.045	37.909	0.072	0.072	0.000	0.000	0.000
222	D	384	SER	0	0.035	0.018	36.853	-0.228	-0.228	0.000	0.000	0.000
223	D	385	VAL	0	-0.022	-0.016	32.770	-0.079	-0.079	0.000	0.000	0.000
224	D	386	ILE	0	0.021	0.009	31.770	-0.249	-0.249	0.000	0.000	0.000
225	D	387	GLU	-1	-0.847	-0.915	33.034	-7.925	-7.925	0.000	0.000	0.000
226	D	388	LYS	1	0.781	0.910	30.123	9.053	9.053	0.000	0.000	0.000
227	D	389	MET	0	-0.022	-0.016	28.374	-0.358	-0.358	0.000	0.000	0.000
228	D	390	ASN	0	-0.052	-0.032	26.410	-0.008	-0.008	0.000	0.000	0.000
229	D	391	THR	0	0.108	0.042	25.165	0.412	0.412	0.000	0.000	0.000
230	D	392	GLN	0	-0.064	-0.009	22.534	-0.039	-0.039	0.000	0.000	0.000
231	D	414	VAL	0	-0.018	-0.013	17.881	0.178	0.178	0.000	0.000	0.000
232	D	415	ASP	-1	-0.944	-0.990	15.868	-17.036	-17.036	0.000	0.000	0.000
233	D	416	ASP	-1	-0.858	-0.922	11.455	-19.971	-19.971	0.000	0.000	0.000
234	D	417	GLY	0	-0.002	-0.012	14.336	0.763	0.763	0.000	0.000	0.000
235	D	418	PHE	0	-0.046	-0.029	15.560	0.593	0.593	0.000	0.000	0.000
236	D	419	LEU	0	0.012	0.008	17.057	0.830	0.830	0.000	0.000	0.000
237	D	420	ASP	-1	-0.904	-0.932	16.217	-13.429	-13.429	0.000	0.000	0.000
238	D	421	ILE	0	-0.004	-0.004	18.296	0.563	0.563	0.000	0.000	0.000
239	D	422	TRP	0	-0.022	-0.003	20.986	0.665	0.665	0.000	0.000	0.000
240	D	423	THR	0	0.035	0.008	18.502	0.465	0.465	0.000	0.000	0.000
241	D	424	TYR	0	0.021	0.011	21.370	0.375	0.375	0.000	0.000	0.000
242	D	425	ASN	0	-0.067	-0.038	22.811	0.620	0.620	0.000	0.000	0.000
243	D	426	ALA	0	-0.059	-0.013	24.786	0.400	0.400	0.000	0.000	0.000
244	D	427	GLU	-1	-1.049	-1.015	22.966	-10.519	-10.519	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:43:LYS)