FMO DATABASE

FMODB ID: JLVQ9

Calculation Name: 4LN9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LN9

Chain ID: A

ChEMBL ID:

UniProt ID: O54593

Base Structure: X-ray

Registration Date: 2023-06-22

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3564187.530915
FMO2-HF: Nuclear repulsion	3462380.937742
FMO2-HF: Total energy	-101806.593173
FMO2-MP2: Total energy	-102110.694631

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-23.225	-38.311	50.211	-20.766	-14.36	0.176

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.805 / q_NPA : -0.886

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	9	VAL	0	0.006	0.004	1.887	-25.396	-23.219	10.899	-6.479	-6.597	0.063
4	A	10	SER	0	-0.109	-0.096	1.584	-52.147	-69.964	39.263	-14.227	-7.220	0.109
5	A	11	LEU	0	-0.059	-0.028	3.582	-15.554	-15.000	0.049	-0.060	-0.543	0.004
6	A	12	GLY	0	-0.025	-0.001	5.989	-6.624	-6.624	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.080	-0.028	6.625	-5.373	-5.373	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.029	0.014	6.031	6.004	6.004	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.014	-0.006	5.826	-0.671	-0.671	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.025	-0.023	6.485	-3.332	-3.332	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.897	-0.933	8.867	22.819	22.819	0.000	0.000	0.000	0.000
12	A	18	HIS	0	0.033	0.006	10.508	-1.680	-1.680	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.016	0.000	11.713	1.590	1.590	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.042	-0.016	13.590	0.263	0.263	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.011	0.015	12.140	-0.415	-0.415	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.004	0.011	8.151	0.585	0.585	0.000	0.000	0.000	0.000
17	A	23	ALA	0	-0.019	-0.013	6.478	4.345	4.345	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.019	0.016	8.172	-3.719	-3.719	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.004	0.002	9.872	2.990	2.990	0.000	0.000	0.000	0.000
20	A	26	GLN	0	0.065	0.029	12.374	-1.165	-1.165	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.020	-0.014	15.708	0.511	0.511	0.000	0.000	0.000	0.000
22	A	28	PRO	0	0.046	0.007	17.497	-1.011	-1.011	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.075	-0.031	20.664	-0.570	-0.570	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.038	-0.030	22.700	-0.510	-0.510	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.826	-0.896	22.178	13.700	13.700	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.075	0.058	21.244	-0.240	-0.240	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.052	-0.021	16.195	0.981	0.981	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.013	-0.007	14.744	-0.992	-0.992	0.000	0.000	0.000	0.000
29	A	35	PHE	0	0.048	0.039	12.703	2.056	2.056	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.059	-0.035	10.779	-1.027	-1.027	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.019	-0.022	11.127	2.137	2.137	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.809	0.875	11.670	-19.245	-19.245	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.026	0.043	13.205	0.457	0.457	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.014	-0.026	15.495	-0.670	-0.670	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.023	0.012	17.707	0.246	0.246	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.921	0.953	17.208	-14.594	-14.594	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.029	-0.010	13.050	0.008	0.008	0.000	0.000	0.000	0.000
38	A	44	HIS	0	0.080	0.059	13.258	-0.251	-0.251	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.004	-0.007	17.404	-0.752	-0.752	0.000	0.000	0.000	0.000
40	A	46	TRP	0	0.030	0.009	18.101	-0.989	-0.989	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.012	0.002	18.866	-0.471	-0.471	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.048	-0.033	22.805	-0.436	-0.436	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.831	-0.877	25.431	10.509	10.509	0.000	0.000	0.000	0.000
44	A	50	HIS	0	-0.008	-0.010	26.396	-0.567	-0.567	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.010	0.009	27.837	0.233	0.233	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.010	-0.001	30.156	-0.289	-0.289	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.890	0.904	33.050	-7.858	-7.858	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.829	-0.900	32.196	9.100	9.100	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.037	0.003	28.952	0.295	0.295	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.002	0.009	24.608	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.028	-0.020	25.653	0.186	0.186	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.022	0.020	20.935	0.023	0.023	0.000	0.000	0.000	0.000
53	A	59	PRO	0	0.020	0.027	23.926	-0.283	-0.283	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.029	0.001	25.508	0.375	0.375	0.000	0.000	0.000	0.000
55	A	61	THR	0	0.038	0.003	26.603	0.286	0.286	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.014	0.005	22.476	0.348	0.348	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.048	-0.028	21.765	0.618	0.618	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.049	0.029	23.219	0.274	0.274	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.750	-0.842	19.569	15.386	15.386	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.067	-0.037	17.028	0.656	0.656	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.008	0.010	19.193	0.617	0.617	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.036	0.008	21.626	0.219	0.219	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.772	0.872	12.997	-21.058	-21.058	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.001	-0.009	17.734	0.778	0.778	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.031	0.017	18.684	0.105	0.105	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.922	-0.961	19.630	15.078	15.078	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.881	-0.918	14.486	22.019	22.019	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.028	-0.014	18.004	0.302	0.302	0.000	0.000	0.000	0.000
69	A	75	GLY	0	-0.011	0.009	20.974	-0.725	-0.725	0.000	0.000	0.000	0.000
70	A	76	CYS	0	-0.105	-0.058	23.443	-0.815	-0.815	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.043	0.010	24.341	0.056	0.056	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.038	-0.004	25.387	-0.151	-0.151	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.011	0.001	25.940	0.082	0.082	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.951	-0.971	28.632	9.085	9.085	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.902	-0.950	30.978	8.828	8.828	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.033	-0.016	26.268	0.471	0.471	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.029	0.026	30.126	-0.271	-0.271	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.040	-0.027	28.227	0.435	0.435	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.855	-0.909	28.951	10.249	10.249	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.015	-0.008	29.318	-0.340	-0.340	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.030	0.024	28.297	0.426	0.426	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.009	0.014	20.597	0.043	0.043	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.010	-0.011	24.358	0.194	0.194	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.020	0.016	20.231	0.450	0.450	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.040	-0.003	20.876	-0.555	-0.555	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.856	0.895	22.548	-9.844	-9.844	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.933	0.961	22.232	-11.588	-11.588	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.009	0.013	19.332	-0.256	-0.256	0.000	0.000	0.000	0.000
89	A	95	GLY	0	0.005	-0.015	16.882	0.381	0.381	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.021	-0.010	17.459	-0.619	-0.619	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.936	0.992	13.798	-17.771	-17.771	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.006	-0.016	15.280	-1.212	-1.212	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.012	-0.019	15.289	1.124	1.124	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.018	0.015	16.804	-1.095	-1.095	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.009	0.012	17.859	0.936	0.936	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.009	0.002	20.221	-0.650	-0.650	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.012	0.006	21.898	0.356	0.356	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.027	0.013	24.201	0.340	0.340	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.079	-0.026	25.429	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.016	0.012	28.026	-0.201	-0.201	0.000	0.000	0.000	0.000
101	A	107	ASP	-1	-0.936	-0.981	31.598	9.321	9.321	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.900	-0.921	33.341	9.587	9.587	0.000	0.000	0.000	0.000
103	A	109	GLY	0	-0.041	-0.020	29.839	0.052	0.052	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.089	-0.064	28.657	0.487	0.487	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.840	0.893	23.302	-13.349	-13.349	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.001	0.006	26.754	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.003	0.006	22.322	0.648	0.648	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.831	-0.885	23.259	11.270	11.270	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.007	0.009	20.618	0.807	0.807	0.000	0.000	0.000	0.000
110	A	116	PHE	0	0.023	-0.010	20.919	-0.803	-0.803	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.003	-0.004	19.735	0.503	0.503	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.048	-0.010	18.102	-0.480	-0.480	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.868	0.914	18.874	-11.279	-11.279	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.810	-0.889	15.854	16.434	16.434	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.884	-0.927	19.815	11.854	11.854	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.027	-0.010	22.607	-0.488	-0.488	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.904	-0.946	22.679	11.860	11.860	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.029	-0.013	24.535	0.019	0.019	0.000	0.000	0.000	0.000
119	A	125	TRP	0	-0.017	-0.022	16.523	0.411	0.411	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.025	-0.004	23.631	-0.516	-0.516	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.782	0.858	24.432	-10.403	-10.403	0.000	0.000	0.000	0.000
122	A	128	HIS	1	0.777	0.864	23.576	-12.392	-12.392	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.053	0.022	25.701	-0.335	-0.335	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.017	-0.016	26.210	0.338	0.338	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.027	0.011	28.147	-0.372	-0.372	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.004	0.007	28.736	0.225	0.225	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.019	-0.006	23.369	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.038	0.009	27.601	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	135	PRO	0	0.041	0.018	28.212	0.199	0.199	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.798	-0.870	29.109	9.498	9.498	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.052	-0.026	31.083	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.920	0.945	34.113	-8.410	-8.410	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.027	0.035	32.259	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.853	0.903	34.083	-9.070	-9.070	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.020	-0.001	35.042	0.175	0.175	0.000	0.000	0.000	0.000
136	A	142	THR	0	-0.010	-0.015	36.801	0.098	0.098	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.002	0.005	38.125	0.016	0.016	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.031	-0.019	39.208	-0.171	-0.171	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.056	-0.035	41.766	-0.275	-0.275	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.827	-0.913	42.526	7.067	7.067	0.000	0.000	0.000	0.000
141	A	147	PHE	0	-0.031	-0.029	39.142	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.016	0.007	42.244	0.093	0.093	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.039	-0.022	44.213	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	150	TRP	0	-0.081	-0.053	40.759	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	151	PRO	0	0.027	-0.005	45.060	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.008	0.022	44.830	-0.153	-0.153	0.000	0.000	0.000	0.000
147	A	153	PRO	0	0.039	0.019	47.776	-0.106	-0.106	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.841	-0.927	51.429	5.741	5.741	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.057	0.003	47.997	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.808	0.894	50.105	-5.830	-5.830	0.000	0.000	0.000	0.000
151	A	157	PRO	0	0.012	0.001	47.763	0.109	0.109	0.000	0.000	0.000	0.000
152	A	158	VAL	0	-0.057	-0.027	45.724	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.826	-0.889	45.819	6.723	6.723	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.016	-0.003	40.432	0.051	0.051	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.081	-0.065	43.208	0.164	0.164	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.011	0.019	43.784	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.008	0.012	42.132	0.047	0.047	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.006	-0.058	34.738	0.068	0.068	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.914	-0.950	38.941	7.719	7.719	0.000	0.000	0.000	0.000
160	A	166	VAL	0	0.052	0.025	41.029	0.012	0.012	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.050	-0.027	37.893	0.022	0.022	0.000	0.000	0.000	0.000
162	A	168	ALA	0	-0.010	-0.004	37.790	0.109	0.109	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.919	-0.949	38.756	7.142	7.142	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.076	-0.030	40.937	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	171	GLY	0	-0.033	-0.026	38.349	0.004	0.004	0.000	0.000	0.000	0.000
166	A	172	TYR	0	-0.024	-0.033	34.717	0.172	0.172	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.029	0.027	33.327	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.042	-0.043	31.046	0.224	0.224	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.004	0.004	30.106	-0.305	-0.305	0.000	0.000	0.000	0.000
170	A	176	PRO	0	-0.024	-0.035	29.120	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.035	-0.039	24.140	0.056	0.056	0.000	0.000	0.000	0.000
172	A	178	PHE	0	-0.003	-0.009	25.181	0.168	0.168	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.836	0.935	29.691	-9.104	-9.104	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.048	0.024	30.480	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.003	-0.001	32.638	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.858	0.937	34.696	-8.492	-8.492	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.025	0.014	38.091	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.032	0.006	40.511	0.177	0.177	0.000	0.000	0.000	0.000
179	A	185	TRP	0	-0.014	-0.001	41.715	-0.164	-0.164	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.855	0.920	45.127	-6.417	-6.417	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.843	0.901	47.768	-6.622	-6.622	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.028	0.024	49.488	0.082	0.082	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.042	-0.024	52.098	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	190	GLY	0	0.062	0.033	51.578	0.049	0.049	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.025	-0.036	47.370	0.020	0.020	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.003	-0.002	48.577	0.087	0.087	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.052	-0.017	46.255	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.752	-0.851	45.241	6.904	6.904	0.000	0.000	0.000	0.000
189	A	195	THR	0	-0.045	-0.026	41.690	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	196	PHE	0	-0.008	-0.003	41.574	0.134	0.134	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.018	0.004	38.424	-0.113	-0.113	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.834	-0.887	37.464	7.827	7.827	0.000	0.000	0.000	0.000
193	A	199	ILE	0	-0.033	-0.021	32.029	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.022	-0.021	31.443	0.099	0.099	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.002	0.011	25.054	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	202	PRO	0	0.001	0.016	27.369	-0.171	-0.171	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.761	-0.869	27.098	11.003	11.003	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.955	-0.970	25.003	11.347	11.347	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.031	-0.016	22.690	0.605	0.605	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.792	0.858	22.623	-10.408	-10.408	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.002	-0.013	19.244	0.231	0.231	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.821	-0.922	15.872	18.623	18.623	0.000	0.000	0.000	0.000
203	A	209	ALA	0	-0.046	-0.023	18.940	0.308	0.308	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.011	0.013	20.749	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.801	0.901	11.298	-21.949	-21.949	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.051	-0.025	16.705	0.873	0.873	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.062	0.016	19.287	-0.259	-0.259	0.000	0.000	0.000	0.000
208	A	214	ILE	0	-0.010	-0.026	21.656	-0.638	-0.638	0.000	0.000	0.000	0.000
209	A	215	HIS	0	0.065	0.034	22.060	0.077	0.077	0.000	0.000	0.000	0.000
210	A	216	PRO	0	0.015	-0.001	21.448	-0.617	-0.617	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.010	0.004	24.468	-0.507	-0.507	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.010	0.008	26.440	-0.445	-0.445	0.000	0.000	0.000	0.000
213	A	219	LEU	0	0.023	0.010	27.205	-0.414	-0.414	0.000	0.000	0.000	0.000
214	A	220	ASP	-1	-0.846	-0.910	28.675	9.567	9.567	0.000	0.000	0.000	0.000
215	A	221	ALA	0	0.046	0.015	30.494	-0.357	-0.357	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.013	-0.002	32.043	-0.350	-0.350	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.003	0.021	32.008	-0.347	-0.347	0.000	0.000	0.000	0.000
218	A	224	HIS	0	-0.016	0.006	32.148	-0.464	-0.464	0.000	0.000	0.000	0.000
219	A	225	SER	0	0.006	-0.002	36.307	-0.299	-0.299	0.000	0.000	0.000	0.000
220	A	226	THR	0	-0.038	-0.032	38.400	-0.263	-0.263	0.000	0.000	0.000	0.000
221	A	227	MET	0	-0.032	-0.008	36.161	-0.158	-0.158	0.000	0.000	0.000	0.000
222	A	228	VAL	0	0.048	0.020	37.972	-0.162	-0.162	0.000	0.000	0.000	0.000
223	A	229	SER	0	0.020	0.010	40.916	-0.250	-0.250	0.000	0.000	0.000	0.000
224	A	230	ALA	0	-0.047	-0.026	43.702	-0.169	-0.169	0.000	0.000	0.000	0.000
225	A	231	ALA	0	-0.021	-0.002	42.701	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.015	0.023	44.645	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	233	ASP	-1	-1.020	-0.997	46.719	5.973	5.973	0.000	0.000	0.000	0.000
228	A	241	VAL	0	0.008	0.034	36.595	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	242	ARG	1	0.840	0.920	38.777	-7.738	-7.738	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.037	0.026	32.523	0.134	0.134	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.031	0.005	31.560	-0.224	-0.224	0.000	0.000	0.000	0.000
232	A	245	PHE	0	-0.027	-0.007	33.255	0.052	0.052	0.000	0.000	0.000	0.000
233	A	246	ALA	0	0.058	0.025	33.678	0.166	0.166	0.000	0.000	0.000	0.000
234	A	247	TRP	0	0.009	0.004	30.320	-0.232	-0.232	0.000	0.000	0.000	0.000
235	A	248	ASN	0	0.008	-0.007	33.019	0.066	0.066	0.000	0.000	0.000	0.000
236	A	249	GLY	0	0.052	0.021	33.620	-0.126	-0.126	0.000	0.000	0.000	0.000
237	A	250	LEU	0	-0.064	-0.027	27.644	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.819	0.876	29.314	-9.308	-9.308	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.004	0.012	23.703	-0.200	-0.200	0.000	0.000	0.000	0.000
240	A	253	HIS	0	-0.049	-0.037	27.818	0.107	0.107	0.000	0.000	0.000	0.000
241	A	254	ALA	0	0.014	0.011	27.170	0.015	0.015	0.000	0.000	0.000	0.000
242	A	255	ALA	0	0.008	0.002	22.068	0.012	0.012	0.000	0.000	0.000	0.000
243	A	256	GLY	0	-0.015	0.011	21.982	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	257	ALA	0	-0.018	-0.004	22.851	-0.296	-0.296	0.000	0.000	0.000	0.000
245	A	258	SER	0	0.023	-0.012	25.496	0.103	0.103	0.000	0.000	0.000	0.000
246	A	259	VAL	0	-0.045	-0.032	27.380	-0.208	-0.208	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.010	-0.005	30.409	0.179	0.179	0.000	0.000	0.000	0.000
248	A	261	ARG	1	0.823	0.901	33.563	-8.133	-8.133	0.000	0.000	0.000	0.000
249	A	262	VAL	0	-0.004	-0.016	34.443	0.174	0.174	0.000	0.000	0.000	0.000
250	A	263	ARG	1	0.871	0.921	37.446	-7.550	-7.550	0.000	0.000	0.000	0.000
251	A	264	VAL	0	0.016	0.007	37.650	0.171	0.171	0.000	0.000	0.000	0.000
252	A	265	ALA	0	0.000	-0.004	40.328	-0.240	-0.240	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.897	0.946	42.072	-6.585	-6.585	0.000	0.000	0.000	0.000
254	A	267	PRO	0	-0.028	0.001	41.479	-0.183	-0.183	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.836	-0.908	44.600	6.486	6.486	0.000	0.000	0.000	0.000
256	A	269	ARG	1	0.876	0.934	45.822	-6.083	-6.083	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.895	-0.946	43.073	7.327	7.327	0.000	0.000	0.000	0.000
258	A	271	SER	0	-0.049	-0.026	40.658	0.174	0.174	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.048	-0.030	38.038	-0.171	-0.171	0.000	0.000	0.000	0.000
260	A	273	SER	0	-0.002	0.005	38.020	0.064	0.064	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.011	-0.015	32.941	-0.125	-0.125	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.817	-0.901	35.991	8.248	8.248	0.000	0.000	0.000	0.000
263	A	276	ALA	0	0.018	0.002	33.053	-0.166	-0.166	0.000	0.000	0.000	0.000
264	A	277	VAL	0	0.029	0.022	33.937	0.193	0.193	0.000	0.000	0.000	0.000
265	A	278	ASP	-1	-0.772	-0.855	31.402	9.666	9.666	0.000	0.000	0.000	0.000
266	A	279	GLU	-1	-0.814	-0.893	33.442	8.073	8.073	0.000	0.000	0.000	0.000
267	A	280	SER	0	-0.126	-0.080	34.202	-0.265	-0.265	0.000	0.000	0.000	0.000
268	A	281	GLY	0	-0.014	-0.010	36.568	-0.215	-0.215	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.010	0.007	33.785	-0.079	-0.079	0.000	0.000	0.000	0.000
270	A	283	LEU	0	-0.029	-0.017	33.243	0.031	0.031	0.000	0.000	0.000	0.000
271	A	284	VAL	0	-0.013	0.004	28.063	0.285	0.285	0.000	0.000	0.000	0.000
272	A	285	VAL	0	0.001	-0.014	29.186	0.370	0.370	0.000	0.000	0.000	0.000
273	A	286	THR	0	0.004	0.012	31.009	-0.369	-0.369	0.000	0.000	0.000	0.000
274	A	287	LEU	0	-0.043	-0.017	32.442	0.335	0.335	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.800	-0.877	34.338	8.485	8.485	0.000	0.000	0.000	0.000
276	A	289	SER	0	-0.014	-0.011	36.375	-0.277	-0.277	0.000	0.000	0.000	0.000
277	A	290	LEU	0	-0.018	0.007	33.545	0.282	0.282	0.000	0.000	0.000	0.000
278	A	291	VAL	0	0.067	0.044	36.614	-0.243	-0.243	0.000	0.000	0.000	0.000
279	A	292	GLY	0	0.066	0.022	36.503	0.306	0.306	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.828	0.922	36.563	-8.559	-8.559	0.000	0.000	0.000	0.000
281	A	294	PRO	0	0.025	0.023	37.886	0.187	0.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)