FMO DATABASE

FMODB ID: 14RJZ

Calculation Name: 4F43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F43

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CWV1

Base Structure: X-ray

Registration Date: 2023-06-20

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4534611.768676
FMO2-HF: Nuclear repulsion	4407646.536991
FMO2-HF: Total energy	-126965.231685
FMO2-MP2: Total energy	-127333.408225

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:102:ASP)

Summations of interaction energy for fragment #1(A:102: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.
-34.931	-24.923	11.301	-9.733	-11.573	0.065

Interaction energy analysis for fragmet #1(A:102:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.865 / q_NPA : -0.964

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	104	PRO	0	0.009	0.018	3.804	-5.366	-3.260	-0.007	-0.845	-1.255	0.004
4	A	105	LYS	1	1.026	1.005	3.697	-27.199	-26.588	0.009	-0.150	-0.469	-0.001
5	A	106	THR	0	-0.021	-0.015	5.237	-2.055	-1.977	-0.001	-0.001	-0.076	0.000
6	A	107	GLY	0	0.010	0.002	8.639	0.391	0.391	0.000	0.000	0.000	0.000
7	A	108	VAL	0	0.001	0.000	10.647	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	109	ALA	0	0.021	0.017	14.053	-0.331	-0.331	0.000	0.000	0.000	0.000
9	A	110	THR	0	0.054	0.011	15.820	-0.424	-0.424	0.000	0.000	0.000	0.000
10	A	111	SER	0	-0.001	-0.011	19.052	-1.072	-1.072	0.000	0.000	0.000	0.000
11	A	112	ILE	0	-0.089	-0.057	18.325	-0.859	-0.859	0.000	0.000	0.000	0.000
12	A	113	VAL	0	0.056	0.027	18.915	-0.556	-0.556	0.000	0.000	0.000	0.000
13	A	114	GLU	-1	-0.843	-0.910	21.643	12.205	12.205	0.000	0.000	0.000	0.000
14	A	115	LYS	1	0.797	0.891	24.003	-13.355	-13.355	0.000	0.000	0.000	0.000
15	A	116	ILE	0	-0.061	-0.025	22.242	-0.428	-0.428	0.000	0.000	0.000	0.000
16	A	117	GLU	-1	-0.897	-0.949	24.707	11.990	11.990	0.000	0.000	0.000	0.000
17	A	118	ARG	1	0.913	0.952	27.651	-11.260	-11.260	0.000	0.000	0.000	0.000
18	A	119	ALA	0	-0.086	-0.048	29.230	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	120	GLU	-1	-0.964	-0.960	29.162	10.627	10.627	0.000	0.000	0.000	0.000
20	A	121	PHE	0	-0.031	-0.012	31.451	-0.303	-0.303	0.000	0.000	0.000	0.000
21	A	122	ASN	0	-0.001	0.005	33.092	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	123	THR	0	-0.013	-0.006	36.590	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	124	ALA	0	0.007	0.001	38.838	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	125	GLY	0	0.018	0.015	36.299	0.180	0.180	0.000	0.000	0.000	0.000
25	A	126	ARG	1	0.921	0.949	32.472	-9.630	-9.630	0.000	0.000	0.000	0.000
26	A	127	LYS	1	1.046	1.021	30.257	-9.654	-9.654	0.000	0.000	0.000	0.000
27	A	128	PRO	0	0.054	0.040	26.388	0.056	0.056	0.000	0.000	0.000	0.000
28	A	129	THR	0	0.019	-0.011	25.676	0.495	0.495	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.012	0.004	22.575	0.450	0.450	0.000	0.000	0.000	0.000
30	A	131	LEU	0	-0.006	-0.007	21.606	0.644	0.644	0.000	0.000	0.000	0.000
31	A	132	LEU	0	0.045	0.025	20.926	0.594	0.594	0.000	0.000	0.000	0.000
32	A	133	ARG	1	0.902	0.967	19.534	-15.154	-15.154	0.000	0.000	0.000	0.000
33	A	134	ILE	0	-0.030	-0.016	16.631	0.957	0.957	0.000	0.000	0.000	0.000
34	A	135	ALA	0	-0.003	0.003	16.001	1.384	1.384	0.000	0.000	0.000	0.000
35	A	136	ASP	-1	-0.871	-0.945	16.143	16.943	16.943	0.000	0.000	0.000	0.000
36	A	137	PHE	0	-0.055	-0.023	11.629	1.556	1.556	0.000	0.000	0.000	0.000
37	A	138	ILE	0	-0.017	-0.024	11.449	2.138	2.138	0.000	0.000	0.000	0.000
38	A	139	ALA	0	0.007	0.011	11.387	1.925	1.925	0.000	0.000	0.000	0.000
39	A	140	ALA	0	-0.010	-0.007	12.140	0.873	0.873	0.000	0.000	0.000	0.000
40	A	141	MET	0	-0.052	-0.019	6.974	0.745	0.745	0.000	0.000	0.000	0.000
41	A	142	ASN	0	-0.054	-0.027	6.875	5.494	5.494	0.000	0.000	0.000	0.000
42	A	143	GLY	0	-0.054	-0.032	7.024	-2.764	-2.764	0.000	0.000	0.000	0.000
43	A	144	MET	0	-0.075	-0.026	5.293	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.873	-0.928	2.915	56.362	58.366	0.574	-1.035	-1.543	0.008
45	A	146	ALA	0	0.000	0.019	3.271	7.160	7.918	0.258	-0.321	-0.694	0.001
46	A	147	LYS	1	0.984	0.952	3.764	-49.962	-49.248	0.004	-0.214	-0.504	0.001
47	A	148	GLN	0	-0.018	-0.009	6.080	-5.554	-5.554	0.000	0.000	0.000	0.000
48	A	149	ASP	-1	-0.839	-0.919	8.879	27.058	27.058	0.000	0.000	0.000	0.000
49	A	150	MET	0	-0.026	-0.004	2.524	-11.250	-9.329	1.471	-1.564	-1.828	0.021
50	A	151	GLN	0	-0.045	-0.032	8.618	-1.434	-1.434	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.032	0.026	11.376	-2.234	-2.234	0.000	0.000	0.000	0.000
52	A	153	LEU	0	0.005	0.009	10.507	-2.062	-2.062	0.000	0.000	0.000	0.000
53	A	154	TRP	0	-0.027	-0.021	12.306	-1.764	-1.764	0.000	0.000	0.000	0.000
54	A	155	ASP	-1	-0.840	-0.915	13.945	18.956	18.956	0.000	0.000	0.000	0.000
55	A	156	ALA	0	-0.018	-0.007	16.472	-1.556	-1.556	0.000	0.000	0.000	0.000
56	A	157	GLU	-1	-0.808	-0.923	15.974	16.895	16.895	0.000	0.000	0.000	0.000
57	A	158	ILE	0	-0.060	-0.031	17.523	-1.244	-1.244	0.000	0.000	0.000	0.000
58	A	159	ALA	0	-0.032	-0.015	19.682	-1.021	-1.021	0.000	0.000	0.000	0.000
59	A	160	ILE	0	-0.051	-0.010	20.770	-0.997	-0.997	0.000	0.000	0.000	0.000
60	A	161	MET	0	-0.078	-0.017	19.939	-1.145	-1.145	0.000	0.000	0.000	0.000
61	A	162	ASN	0	0.008	-0.001	24.669	-0.459	-0.459	0.000	0.000	0.000	0.000
62	A	163	GLY	0	0.045	0.029	26.625	-0.258	-0.258	0.000	0.000	0.000	0.000
63	A	164	ARG	1	0.860	0.914	27.925	-10.984	-10.984	0.000	0.000	0.000	0.000
64	A	165	ALA	0	0.049	0.029	29.996	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	166	GLN	0	0.126	0.044	27.618	0.285	0.285	0.000	0.000	0.000	0.000
66	A	167	THR	0	0.014	0.007	26.616	0.453	0.453	0.000	0.000	0.000	0.000
67	A	168	THR	0	-0.009	0.001	26.723	0.216	0.216	0.000	0.000	0.000	0.000
68	A	169	ILE	0	0.070	0.036	22.978	0.365	0.365	0.000	0.000	0.000	0.000
69	A	170	ILE	0	0.019	0.017	22.427	0.701	0.701	0.000	0.000	0.000	0.000
70	A	171	SER	0	-0.050	-0.039	21.850	0.483	0.483	0.000	0.000	0.000	0.000
71	A	172	TYR	0	-0.012	-0.029	21.868	0.158	0.158	0.000	0.000	0.000	0.000
72	A	173	ILE	0	0.049	0.047	17.096	0.659	0.659	0.000	0.000	0.000	0.000
73	A	174	THR	0	-0.066	-0.028	17.410	0.984	0.984	0.000	0.000	0.000	0.000
74	A	175	LYS	1	0.884	0.942	18.129	-12.933	-12.933	0.000	0.000	0.000	0.000
75	A	176	TYR	0	0.032	0.013	15.261	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	177	ARG	1	0.858	0.902	12.522	-21.135	-21.135	0.000	0.000	0.000	0.000
77	A	178	ASN	0	-0.042	-0.028	13.469	1.365	1.365	0.000	0.000	0.000	0.000
78	A	179	ALA	0	0.042	0.030	14.981	0.136	0.136	0.000	0.000	0.000	0.000
79	A	180	ILE	0	0.010	-0.001	8.765	0.444	0.444	0.000	0.000	0.000	0.000
80	A	181	ARG	1	0.823	0.901	10.165	-20.061	-20.061	0.000	0.000	0.000	0.000
81	A	182	GLU	-1	-0.872	-0.904	11.977	17.164	17.164	0.000	0.000	0.000	0.000
82	A	183	ALA	0	-0.048	-0.008	10.879	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	184	PHE	0	-0.038	-0.021	6.044	1.101	1.101	0.000	0.000	0.000	0.000
84	A	185	GLY	0	0.083	0.038	8.162	-0.306	-0.306	0.000	0.000	0.000	0.000
85	A	186	ASP	-1	-0.917	-0.960	8.708	23.928	23.928	0.000	0.000	0.000	0.000
86	A	187	ASP	-1	-0.938	-0.980	5.275	29.853	29.889	-0.001	-0.002	-0.032	0.000
87	A	188	HIS	0	0.038	0.030	3.236	1.907	3.684	0.115	-0.782	-1.109	0.003
88	A	189	PRO	0	0.012	-0.012	1.720	-14.686	-14.826	8.880	-4.777	-3.963	0.028
89	A	190	MET	0	0.067	0.052	4.591	-6.336	-6.193	-0.001	-0.042	-0.100	0.000
90	A	191	LEU	0	-0.036	0.006	7.157	-5.941	-5.941	0.000	0.000	0.000	0.000
91	A	192	LYS	1	0.856	0.924	7.613	-31.824	-31.824	0.000	0.000	0.000	0.000
92	A	193	ILE	0	0.009	0.021	7.438	-1.532	-1.532	0.000	0.000	0.000	0.000
93	A	194	ALA	0	0.034	0.007	10.794	-2.532	-2.532	0.000	0.000	0.000	0.000
94	A	195	THR	0	-0.044	-0.024	12.797	-1.291	-1.291	0.000	0.000	0.000	0.000
95	A	196	GLY	0	-0.010	-0.005	15.443	-0.192	-0.192	0.000	0.000	0.000	0.000
96	A	197	ASP	-1	-0.832	-0.936	18.984	14.221	14.221	0.000	0.000	0.000	0.000
97	A	198	ALA	0	0.002	-0.009	20.830	-0.477	-0.477	0.000	0.000	0.000	0.000
98	A	199	ALA	0	0.051	0.039	22.203	-0.504	-0.504	0.000	0.000	0.000	0.000
99	A	200	MET	0	-0.036	0.001	22.026	-0.633	-0.633	0.000	0.000	0.000	0.000
100	A	201	TYR	0	-0.020	-0.031	19.536	-0.300	-0.300	0.000	0.000	0.000	0.000
101	A	202	ASP	-1	-0.867	-0.928	25.252	11.643	11.643	0.000	0.000	0.000	0.000
102	A	203	GLU	-1	-0.847	-0.919	27.963	9.328	9.328	0.000	0.000	0.000	0.000
103	A	204	ALA	0	-0.041	-0.024	27.697	-0.413	-0.413	0.000	0.000	0.000	0.000
104	A	205	ARG	1	0.883	0.936	27.003	-11.569	-11.569	0.000	0.000	0.000	0.000
105	A	206	ARG	1	0.922	0.967	30.554	-9.390	-9.390	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.026	0.012	33.153	-0.349	-0.349	0.000	0.000	0.000	0.000
107	A	208	LYS	1	0.882	0.943	30.079	-10.424	-10.424	0.000	0.000	0.000	0.000
108	A	209	MET	0	0.017	-0.007	33.813	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	210	GLU	-1	-0.871	-0.912	36.372	8.039	8.039	0.000	0.000	0.000	0.000
110	A	211	LYS	1	0.924	0.961	35.005	-9.259	-9.259	0.000	0.000	0.000	0.000
111	A	212	ILE	0	-0.042	-0.025	35.974	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	213	ALA	0	0.035	0.020	40.089	-0.216	-0.216	0.000	0.000	0.000	0.000
113	A	214	ASN	0	-0.043	-0.034	42.360	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	215	LYS	1	0.919	0.948	41.019	-7.818	-7.818	0.000	0.000	0.000	0.000
115	A	216	HIS	0	-0.033	-0.040	42.219	-0.211	-0.211	0.000	0.000	0.000	0.000
116	A	217	GLY	0	-0.032	0.006	45.989	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	218	ALA	0	-0.056	-0.027	48.262	-0.150	-0.150	0.000	0.000	0.000	0.000
118	A	219	LEU	0	-0.015	0.003	47.876	0.076	0.076	0.000	0.000	0.000	0.000
119	A	220	ILE	0	0.014	0.018	48.037	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	221	THR	0	0.028	0.000	51.337	0.020	0.020	0.000	0.000	0.000	0.000
121	A	222	PHE	0	-0.003	0.010	49.402	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	223	GLU	-1	-0.887	-0.973	54.047	5.469	5.469	0.000	0.000	0.000	0.000
123	A	224	ASN	0	-0.011	0.004	57.016	-0.143	-0.143	0.000	0.000	0.000	0.000
124	A	225	TYR	0	-0.004	-0.022	53.599	0.062	0.062	0.000	0.000	0.000	0.000
125	A	226	ARG	1	0.960	0.976	55.133	-5.278	-5.278	0.000	0.000	0.000	0.000
126	A	227	GLN	0	0.014	0.008	57.749	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	228	VAL	0	0.040	0.033	51.323	0.013	0.013	0.000	0.000	0.000	0.000
128	A	229	LEU	0	0.005	-0.004	52.021	0.062	0.062	0.000	0.000	0.000	0.000
129	A	230	LYS	1	0.904	0.957	54.364	-5.268	-5.268	0.000	0.000	0.000	0.000
130	A	231	ILE	0	0.061	0.039	53.541	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	232	CYS	0	-0.055	-0.009	50.752	0.094	0.094	0.000	0.000	0.000	0.000
132	A	233	GLU	-1	-0.896	-0.958	52.660	5.553	5.553	0.000	0.000	0.000	0.000
133	A	234	ASP	-1	-0.913	-0.961	55.082	5.421	5.421	0.000	0.000	0.000	0.000
134	A	235	CYS	0	-0.076	-0.037	51.612	0.004	0.004	0.000	0.000	0.000	0.000
135	A	236	LEU	0	-0.026	-0.014	50.415	0.067	0.067	0.000	0.000	0.000	0.000
136	A	237	LYS	1	0.908	0.945	53.175	-5.437	-5.437	0.000	0.000	0.000	0.000
137	A	238	SER	0	0.048	0.047	53.217	-0.109	-0.109	0.000	0.000	0.000	0.000
138	A	239	SER	0	-0.012	-0.013	53.840	0.052	0.052	0.000	0.000	0.000	0.000
139	A	240	ASP	-1	-0.823	-0.911	49.579	6.570	6.570	0.000	0.000	0.000	0.000
140	A	241	PRO	0	0.035	0.003	46.408	0.027	0.027	0.000	0.000	0.000	0.000
141	A	242	LEU	0	0.024	0.018	44.242	0.141	0.141	0.000	0.000	0.000	0.000
142	A	243	MET	0	0.007	0.004	46.666	0.075	0.075	0.000	0.000	0.000	0.000
143	A	244	ILE	0	-0.013	0.007	48.529	0.006	0.006	0.000	0.000	0.000	0.000
144	A	245	GLY	0	0.015	0.006	45.116	0.036	0.036	0.000	0.000	0.000	0.000
145	A	246	ILE	0	0.003	-0.004	45.488	0.089	0.089	0.000	0.000	0.000	0.000
146	A	247	GLY	0	0.044	0.013	46.892	0.005	0.005	0.000	0.000	0.000	0.000
147	A	248	LEU	0	-0.011	-0.017	45.200	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	249	ILE	0	-0.070	-0.028	42.112	0.061	0.061	0.000	0.000	0.000	0.000
149	A	250	GLY	0	-0.017	-0.015	44.941	0.024	0.024	0.000	0.000	0.000	0.000
150	A	251	MET	0	-0.066	-0.018	48.063	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	252	THR	0	-0.006	-0.009	44.234	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	253	GLY	0	0.072	0.045	44.252	0.090	0.090	0.000	0.000	0.000	0.000
153	A	254	ARG	1	0.802	0.923	39.855	-7.397	-7.397	0.000	0.000	0.000	0.000
154	A	255	ALA	0	-0.009	-0.012	36.544	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	256	PRO	0	0.026	-0.002	37.783	0.015	0.015	0.000	0.000	0.000	0.000
156	A	257	TYR	0	-0.008	0.012	30.522	0.007	0.007	0.000	0.000	0.000	0.000
157	A	258	GLU	-1	-0.766	-0.853	35.357	8.600	8.600	0.000	0.000	0.000	0.000
158	A	259	VAL	0	-0.037	-0.025	36.922	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	260	PHE	0	-0.020	-0.017	38.743	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	261	THR	0	-0.052	-0.066	34.735	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	262	GLN	0	-0.022	-0.017	31.360	0.108	0.108	0.000	0.000	0.000	0.000
162	A	263	ALA	0	0.023	0.038	36.563	0.033	0.033	0.000	0.000	0.000	0.000
163	A	264	GLU	-1	-0.942	-0.939	37.590	8.065	8.065	0.000	0.000	0.000	0.000
164	A	265	PHE	0	-0.037	-0.018	41.447	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	266	SER	0	0.005	0.003	44.419	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	267	PRO	0	0.005	-0.007	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	268	ALA	0	0.036	0.032	48.853	0.062	0.062	0.000	0.000	0.000	0.000
168	A	269	PRO	0	0.011	-0.006	49.972	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	270	TYR	0	0.033	0.019	52.800	0.062	0.062	0.000	0.000	0.000	0.000
170	A	271	GLY	0	0.001	0.010	54.986	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	272	LYS	1	0.873	0.916	56.500	-5.233	-5.233	0.000	0.000	0.000	0.000
172	A	273	GLY	0	0.039	0.027	56.652	0.055	0.055	0.000	0.000	0.000	0.000
173	A	274	VAL	0	0.027	0.022	54.674	0.076	0.076	0.000	0.000	0.000	0.000
174	A	275	SER	0	0.018	0.022	52.912	-0.164	-0.164	0.000	0.000	0.000	0.000
175	A	276	LYS	1	0.952	0.995	54.603	-5.178	-5.178	0.000	0.000	0.000	0.000
176	A	277	TRP	0	-0.013	-0.025	54.128	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	278	SER	0	0.019	0.012	49.653	0.022	0.022	0.000	0.000	0.000	0.000
178	A	279	ILE	0	-0.021	0.005	46.238	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	280	LEU	0	0.009	0.016	44.158	0.084	0.084	0.000	0.000	0.000	0.000
180	A	281	PHE	0	-0.008	-0.024	37.417	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	282	ASN	0	0.006	0.017	36.253	0.212	0.212	0.000	0.000	0.000	0.000
182	A	283	GLY	0	0.134	0.063	34.919	-0.139	-0.139	0.000	0.000	0.000	0.000
183	A	284	GLN	0	-0.101	-0.066	33.373	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	285	ALA	0	0.053	0.037	31.114	0.297	0.297	0.000	0.000	0.000	0.000
185	A	286	LYS	1	0.873	0.910	28.072	-10.231	-10.231	0.000	0.000	0.000	0.000
186	A	287	THR	0	0.051	0.025	28.281	0.317	0.317	0.000	0.000	0.000	0.000
187	A	288	LYS	1	0.894	0.937	22.593	-12.490	-12.490	0.000	0.000	0.000	0.000
188	A	289	GLN	0	0.015	0.019	23.480	0.442	0.442	0.000	0.000	0.000	0.000
189	A	290	GLY	0	0.030	0.020	24.895	0.262	0.262	0.000	0.000	0.000	0.000
190	A	291	GLU	-1	-0.880	-0.953	26.109	10.484	10.484	0.000	0.000	0.000	0.000
191	A	292	GLY	0	-0.007	0.007	28.148	-0.345	-0.345	0.000	0.000	0.000	0.000
192	A	293	THR	0	-0.041	-0.012	28.435	-0.169	-0.169	0.000	0.000	0.000	0.000
193	A	294	LYS	1	0.957	0.977	31.383	-8.384	-8.384	0.000	0.000	0.000	0.000
194	A	295	PHE	0	-0.005	-0.009	27.463	-0.107	-0.107	0.000	0.000	0.000	0.000
195	A	296	GLY	0	0.050	0.034	31.207	0.015	0.015	0.000	0.000	0.000	0.000
196	A	297	ILE	0	-0.042	-0.007	33.310	-0.213	-0.213	0.000	0.000	0.000	0.000
197	A	298	THR	0	0.030	0.012	36.154	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	299	TYR	0	-0.076	-0.033	37.804	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	300	GLU	-1	-0.895	-0.961	41.682	6.410	6.410	0.000	0.000	0.000	0.000
200	A	301	ILE	0	-0.038	-0.011	42.549	0.077	0.077	0.000	0.000	0.000	0.000
201	A	302	PRO	0	0.032	0.025	45.654	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	303	VAL	0	-0.017	0.023	47.925	0.130	0.130	0.000	0.000	0.000	0.000
203	A	304	LEU	0	0.003	-0.005	50.134	-0.127	-0.127	0.000	0.000	0.000	0.000
204	A	305	THR	0	-0.023	-0.020	52.834	-0.128	-0.128	0.000	0.000	0.000	0.000
205	A	306	ARG	1	0.922	0.973	54.047	-5.248	-5.248	0.000	0.000	0.000	0.000
206	A	307	SER	0	0.038	-0.010	52.554	0.020	0.020	0.000	0.000	0.000	0.000
207	A	308	GLU	-1	-0.885	-0.953	52.872	5.645	5.645	0.000	0.000	0.000	0.000
208	A	309	THR	0	-0.034	-0.016	54.726	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	310	VAL	0	0.038	0.019	48.790	0.052	0.052	0.000	0.000	0.000	0.000
210	A	311	LEU	0	0.001	-0.004	49.346	0.117	0.117	0.000	0.000	0.000	0.000
211	A	312	ALA	0	-0.012	0.005	50.596	0.069	0.069	0.000	0.000	0.000	0.000
212	A	313	ALA	0	0.003	-0.002	50.897	0.041	0.041	0.000	0.000	0.000	0.000
213	A	314	TYR	0	-0.022	-0.058	41.923	0.039	0.039	0.000	0.000	0.000	0.000
214	A	315	LYS	1	0.924	0.964	47.278	-6.459	-6.459	0.000	0.000	0.000	0.000
215	A	316	ARG	1	0.856	0.918	49.284	-5.931	-5.931	0.000	0.000	0.000	0.000
216	A	317	LEU	0	-0.014	0.007	43.670	0.038	0.038	0.000	0.000	0.000	0.000
217	A	318	ARG	1	0.846	0.923	40.198	-7.593	-7.593	0.000	0.000	0.000	0.000
218	A	319	GLU	-1	-0.934	-0.961	44.823	6.465	6.465	0.000	0.000	0.000	0.000
219	A	320	SER	0	-0.018	-0.004	46.616	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	321	GLY	0	0.029	0.000	45.535	0.123	0.123	0.000	0.000	0.000	0.000
221	A	322	GLN	0	0.068	0.019	40.678	0.025	0.025	0.000	0.000	0.000	0.000
222	A	323	GLY	0	0.029	0.020	41.910	0.189	0.189	0.000	0.000	0.000	0.000
223	A	324	LYS	1	0.893	0.933	40.885	-7.390	-7.390	0.000	0.000	0.000	0.000
224	A	325	LEU	0	-0.050	-0.003	38.016	0.163	0.163	0.000	0.000	0.000	0.000
225	A	326	TRP	0	-0.010	-0.013	37.608	0.113	0.113	0.000	0.000	0.000	0.000
226	A	327	HIS	0	-0.039	-0.017	36.631	0.188	0.188	0.000	0.000	0.000	0.000
227	A	328	GLY	0	-0.012	0.001	33.546	0.049	0.049	0.000	0.000	0.000	0.000
228	A	329	MET	0	-0.021	0.016	31.909	0.301	0.301	0.000	0.000	0.000	0.000
229	A	330	SER	0	0.026	0.001	27.698	0.175	0.175	0.000	0.000	0.000	0.000
230	A	331	ILE	0	0.014	-0.012	27.376	-0.344	-0.344	0.000	0.000	0.000	0.000
231	A	332	ASP	-1	-0.931	-0.972	26.218	11.748	11.748	0.000	0.000	0.000	0.000
232	A	333	ASP	-1	-0.807	-0.876	29.505	10.182	10.182	0.000	0.000	0.000	0.000
233	A	334	PHE	0	0.038	0.002	31.884	-0.302	-0.302	0.000	0.000	0.000	0.000
234	A	335	SER	0	-0.138	-0.090	31.898	-0.317	-0.317	0.000	0.000	0.000	0.000
235	A	336	SER	0	-0.030	-0.033	32.075	-0.222	-0.222	0.000	0.000	0.000	0.000
236	A	337	GLU	-1	-0.860	-0.912	34.753	8.056	8.056	0.000	0.000	0.000	0.000
237	A	338	THR	0	-0.006	-0.001	37.388	-0.304	-0.304	0.000	0.000	0.000	0.000
238	A	339	ARG	1	0.890	0.961	33.758	-9.240	-9.240	0.000	0.000	0.000	0.000
239	A	340	LEU	0	0.001	-0.021	37.929	-0.125	-0.125	0.000	0.000	0.000	0.000
240	A	341	LEU	0	0.105	0.074	41.049	-0.147	-0.147	0.000	0.000	0.000	0.000
241	A	342	LEU	0	0.006	0.008	40.601	-0.162	-0.162	0.000	0.000	0.000	0.000
242	A	343	ARG	1	0.908	0.951	41.038	-7.721	-7.721	0.000	0.000	0.000	0.000
243	A	344	ASP	-1	-0.858	-0.949	43.525	6.964	6.964	0.000	0.000	0.000	0.000
244	A	345	THR	0	-0.028	-0.018	46.529	-0.204	-0.204	0.000	0.000	0.000	0.000
245	A	346	VAL	0	-0.076	-0.048	45.311	-0.114	-0.114	0.000	0.000	0.000	0.000
246	A	347	PHE	0	-0.077	-0.036	44.646	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	348	ASN	0	0.043	0.021	48.987	-0.121	-0.121	0.000	0.000	0.000	0.000
248	A	349	LEU	0	-0.036	-0.004	50.135	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	350	PHE	0	-0.073	-0.043	48.810	-0.108	-0.108	0.000	0.000	0.000	0.000
250	A	351	GLU	-1	-0.911	-0.957	52.971	6.068	6.068	0.000	0.000	0.000	0.000
251	A	352	ASP	-1	-0.883	-0.935	54.406	5.599	5.599	0.000	0.000	0.000	0.000
252	A	353	VAL	0	-0.096	-0.053	54.784	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	354	TRP	0	-0.066	-0.049	47.170	0.015	0.015	0.000	0.000	0.000	0.000
254	A	355	PRO	0	-0.002	0.001	51.554	-0.074	-0.074	0.000	0.000	0.000	0.000
255	A	356	LYS	1	1.031	1.012	52.264	-5.489	-5.489	0.000	0.000	0.000	0.000
256	A	357	GLU	-1	-0.939	-0.973	50.554	6.083	6.083	0.000	0.000	0.000	0.000
257	A	358	GLU	-1	-0.900	-0.913	46.491	7.122	7.122	0.000	0.000	0.000	0.000
258	A	359	LEU	0	0.021	0.009	46.667	-0.084	-0.084	0.000	0.000	0.000	0.000
259	A	360	PRO	0	0.056	0.039	46.608	0.177	0.177	0.000	0.000	0.000	0.000
260	A	361	LYS	1	0.928	0.957	41.172	-7.488	-7.488	0.000	0.000	0.000	0.000
261	A	362	PRO	0	0.044	0.012	41.143	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	363	TYR	0	-0.014	0.002	36.089	0.022	0.022	0.000	0.000	0.000	0.000
263	A	364	GLY	0	0.042	0.035	41.289	0.026	0.026	0.000	0.000	0.000	0.000
264	A	365	LEU	0	0.049	0.014	44.444	-0.113	-0.113	0.000	0.000	0.000	0.000
265	A	366	ARG	1	0.864	0.937	37.456	-8.196	-8.196	0.000	0.000	0.000	0.000
266	A	367	HIS	0	-0.002	-0.007	39.932	-0.125	-0.125	0.000	0.000	0.000	0.000
267	A	368	LEU	0	0.010	0.018	44.468	-0.079	-0.079	0.000	0.000	0.000	0.000
268	A	369	TYR	0	-0.035	-0.036	44.146	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	370	ALA	0	-0.014	-0.005	44.145	-0.095	-0.095	0.000	0.000	0.000	0.000
270	A	371	GLU	-1	-0.896	-0.962	46.223	6.403	6.403	0.000	0.000	0.000	0.000
271	A	372	VAL	0	0.016	0.002	49.148	-0.136	-0.136	0.000	0.000	0.000	0.000
272	A	373	ALA	0	0.008	-0.001	48.562	-0.120	-0.120	0.000	0.000	0.000	0.000
273	A	374	TYR	0	0.003	-0.019	48.652	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	375	HIS	1	0.866	0.943	50.522	-5.738	-5.738	0.000	0.000	0.000	0.000
275	A	376	ASN	0	-0.057	-0.023	53.572	-0.117	-0.117	0.000	0.000	0.000	0.000
276	A	377	PHE	0	-0.025	-0.019	51.740	-0.086	-0.086	0.000	0.000	0.000	0.000
277	A	378	ALA	0	-0.030	0.010	51.007	0.034	0.034	0.000	0.000	0.000	0.000
278	A	379	PRO	0	-0.007	-0.005	50.618	-0.107	-0.107	0.000	0.000	0.000	0.000
279	A	380	PRO	0	0.036	0.023	53.007	0.059	0.059	0.000	0.000	0.000	0.000
280	A	381	HIS	0	-0.006	0.000	50.713	-0.073	-0.073	0.000	0.000	0.000	0.000
281	A	382	VAL	0	-0.018	-0.002	47.885	0.144	0.144	0.000	0.000	0.000	0.000
282	A	383	THR	0	0.047	0.017	45.667	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	384	LYS	1	0.947	0.972	46.771	-6.486	-6.486	0.000	0.000	0.000	0.000
284	A	385	ASN	0	-0.006	-0.006	41.882	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	386	SER	0	0.009	0.016	42.158	0.206	0.206	0.000	0.000	0.000	0.000
286	A	387	TYR	0	0.069	0.034	43.146	0.109	0.109	0.000	0.000	0.000	0.000
287	A	388	PHE	0	0.002	-0.016	41.929	0.061	0.061	0.000	0.000	0.000	0.000
288	A	389	ALA	0	0.047	0.021	38.739	0.107	0.107	0.000	0.000	0.000	0.000
289	A	390	ALA	0	-0.073	-0.026	39.364	0.161	0.161	0.000	0.000	0.000	0.000
290	A	391	ILE	0	-0.012	-0.006	41.508	0.078	0.078	0.000	0.000	0.000	0.000
291	A	392	LEU	0	-0.044	-0.020	38.798	0.050	0.050	0.000	0.000	0.000	0.000
292	A	393	GLY	0	0.017	0.030	37.397	0.220	0.220	0.000	0.000	0.000	0.000
293	A	394	HIS	0	-0.015	-0.015	34.390	0.240	0.240	0.000	0.000	0.000	0.000
294	A	395	ASN	0	0.003	-0.009	29.975	0.011	0.011	0.000	0.000	0.000	0.000
295	A	396	ASN	0	0.056	0.020	32.679	-0.443	-0.443	0.000	0.000	0.000	0.000
296	A	397	ASN	0	-0.065	-0.027	33.764	-0.063	-0.063	0.000	0.000	0.000	0.000
297	A	398	ASP	-1	-0.804	-0.837	33.383	9.255	9.255	0.000	0.000	0.000	0.000
298	A	399	LEU	0	0.009	-0.007	35.433	-0.198	-0.198	0.000	0.000	0.000	0.000
299	A	400	GLU	-1	-0.914	-0.958	34.025	8.946	8.946	0.000	0.000	0.000	0.000
300	A	401	THR	0	-0.067	-0.090	33.674	0.048	0.048	0.000	0.000	0.000	0.000
301	A	402	SER	0	-0.034	-0.029	35.772	-0.134	-0.134	0.000	0.000	0.000	0.000
302	A	403	LEU	0	0.052	0.036	38.239	-0.189	-0.189	0.000	0.000	0.000	0.000
303	A	404	SER	0	-0.038	-0.001	36.618	-0.049	-0.049	0.000	0.000	0.000	0.000
304	A	405	TYR	0	-0.087	-0.069	36.842	0.068	0.068	0.000	0.000	0.000	0.000
305	A	406	MET	0	-0.028	-0.001	41.588	-0.197	-0.197	0.000	0.000	0.000	0.000
306	A	407	THR	0	0.029	0.004	44.102	0.062	0.062	0.000	0.000	0.000	0.000
307	A	408	TYR	0	-0.106	-0.063	46.022	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	409	THR	0	0.028	0.023	49.292	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	410	LEU	0	0.010	-0.003	52.627	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	411	PRO	0	0.027	0.019	55.248	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	412	GLU	-1	-0.825	-0.911	58.437	5.374	5.374	0.000	0.000	0.000	0.000
312	A	413	ASP	-1	-0.893	-0.948	55.317	5.657	5.657	0.000	0.000	0.000	0.000
313	A	414	ARG	1	0.864	0.939	57.680	-5.373	-5.373	0.000	0.000	0.000	0.000
314	A	415	ASP	-1	-0.877	-0.941	59.093	5.059	5.059	0.000	0.000	0.000	0.000
315	A	416	ASN	0	-0.051	-0.032	60.518	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	417	ALA	0	-0.012	-0.016	59.141	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	418	LEU	0	-0.028	-0.015	61.239	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	419	ALA	0	-0.012	0.002	63.934	-0.085	-0.085	0.000	0.000	0.000	0.000
319	A	420	ARG	1	0.864	0.949	58.808	-5.367	-5.367	0.000	0.000	0.000	0.000
320	A	421	LEU	0	0.010	0.016	65.879	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ASP)