FMO DATABASE

FMODB ID: MVK1Z

Calculation Name: 5JD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JD6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2736961.022957
FMO2-HF: Nuclear repulsion	2650026.719824
FMO2-HF: Total energy	-86934.303133
FMO2-MP2: Total energy	-87187.41783

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
29.375	45.296	7.503	-10.175	-13.25	0.09

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.791 / q_NPA : -0.917

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	5	LEU	0	0.003	0.008	3.820	2.967	6.396	-0.008	-1.738	-1.683	0.006
4	A	6	LYS	1	0.818	0.907	5.923	-37.864	-37.864	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.018	-0.037	8.643	-1.084	-1.084	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.793	-0.845	11.520	25.089	25.089	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.003	0.000	14.588	-0.403	-0.403	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.747	0.850	17.547	-15.514	-15.514	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.006	0.016	13.385	0.123	0.123	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.022	0.011	10.628	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.032	-0.049	7.660	-1.362	-1.362	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.050	0.049	2.754	-12.993	-7.904	1.154	-2.966	-3.278	0.036
13	A	15	GLU	-1	-0.791	-0.893	3.313	19.927	20.634	0.031	-0.339	-0.399	0.002
14	A	16	LYS	1	0.800	0.906	2.069	-59.242	-55.175	5.610	-3.757	-5.920	0.032
15	A	17	GLY	0	0.038	0.014	3.709	-6.249	-6.130	0.011	-0.060	-0.070	0.000
16	A	18	GLU	-1	-0.990	-1.003	6.959	24.446	24.446	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.011	0.011	10.413	-1.850	-1.850	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.002	-0.004	12.868	0.629	0.629	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.014	0.006	11.834	1.769	1.769	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.010	0.010	10.896	-2.029	-2.029	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.037	-0.022	10.304	3.264	3.264	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.000	-0.001	8.737	-2.444	-2.444	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.037	-0.025	11.758	0.523	0.523	0.000	0.000	0.000	0.000
24	A	26	HIS	0	0.017	-0.004	10.888	-2.756	-2.756	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.007	-0.017	14.107	-1.457	-1.457	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.030	-0.031	16.525	0.514	0.514	0.000	0.000	0.000	0.000
27	A	29	MET	0	-0.016	0.004	17.138	-0.502	-0.502	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.016	0.022	14.052	0.282	0.282	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.021	0.013	11.966	1.180	1.180	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.018	-0.024	6.584	-0.223	-0.223	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.005	-0.015	7.724	1.166	1.166	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.076	-0.065	9.071	-1.968	-1.968	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.051	-0.004	7.764	-2.743	-2.743	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.796	-0.858	6.402	40.948	40.948	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.018	0.003	7.470	1.311	1.311	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.031	-0.006	9.177	-1.319	-1.319	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.005	-0.006	2.769	-5.477	-3.091	0.706	-1.309	-1.783	0.014
38	A	40	ASP	-1	-0.821	-0.912	4.817	48.437	48.561	-0.001	-0.006	-0.117	0.000
39	A	41	TYR	0	-0.088	-0.033	6.689	-3.374	-3.374	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.051	0.010	9.491	-1.351	-1.351	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.018	0.013	5.928	-2.667	-2.667	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.808	-0.910	6.424	35.960	35.960	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.718	0.853	10.413	-26.493	-26.493	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.014	0.022	12.495	-1.573	-1.573	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.038	-0.030	11.490	-0.964	-0.964	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.873	0.931	7.991	-28.220	-28.220	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.025	0.025	5.798	-3.066	-3.066	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.029	-0.018	5.955	5.319	5.319	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.016	0.010	6.105	-4.440	-4.440	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.032	-0.005	8.238	1.701	1.701	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.789	-0.888	9.668	29.223	29.223	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.008	0.013	12.928	-2.088	-2.088	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.000	0.007	16.437	-0.321	-0.321	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.012	-0.019	17.401	-1.270	-1.270	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.057	-0.010	20.481	-0.790	-0.790	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.027	0.019	20.275	-0.622	-0.622	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.008	0.016	22.779	-0.331	-0.331	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.004	-0.006	25.047	-0.647	-0.647	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.026	0.007	27.969	0.268	0.268	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.010	-0.011	30.200	0.110	0.110	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.970	0.998	26.896	-12.036	-12.036	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.001	0.006	25.280	0.155	0.155	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.018	-0.007	25.854	-0.468	-0.468	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.069	0.032	24.390	0.387	0.387	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.081	0.037	24.332	0.375	0.375	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.134	-0.059	23.812	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.024	0.017	20.266	0.210	0.210	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.079	0.042	20.234	0.732	0.732	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.871	0.917	21.654	-11.656	-11.656	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.013	-0.021	15.299	-0.525	-0.525	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.031	0.018	15.636	0.609	0.609	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.817	0.909	17.768	-13.301	-13.301	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.810	-0.886	19.936	15.005	15.005	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.017	-0.008	10.258	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.011	-0.002	15.690	0.852	0.852	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.798	-0.888	16.953	14.384	14.384	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.105	-0.048	13.258	-0.382	-0.382	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.792	0.881	10.512	-27.637	-27.637	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.015	0.008	15.749	0.095	0.095	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.021	-0.016	11.151	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.917	-0.964	18.200	13.201	13.201	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.046	-0.022	19.831	-0.237	-0.237	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.004	0.000	15.420	0.863	0.863	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.010	0.019	15.338	-1.127	-1.127	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.040	-0.017	15.080	1.422	1.422	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.036	0.015	12.477	-0.786	-0.786	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.005	0.002	14.961	1.189	1.189	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.013	0.009	16.109	-0.816	-0.816	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.030	-0.030	17.940	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.003	-0.009	20.017	-0.442	-0.442	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.064	0.038	17.198	-0.527	-0.527	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.051	0.018	18.215	0.103	0.103	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.068	-0.031	20.144	-0.329	-0.329	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.055	-0.028	19.461	-0.618	-0.618	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.066	0.035	18.360	-0.326	-0.326	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.033	0.031	20.287	-0.545	-0.545	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.042	-0.022	23.961	-0.557	-0.557	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.014	0.002	21.129	-0.449	-0.449	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.026	0.000	22.357	-0.289	-0.289	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.769	0.883	24.589	-11.266	-11.266	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.135	-0.071	26.220	-0.454	-0.454	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.008	-0.007	23.775	-0.307	-0.307	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.027	0.019	24.405	0.495	0.495	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.892	-0.960	25.426	12.546	12.546	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.010	0.009	20.468	0.102	0.102	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.059	-0.034	20.105	0.973	0.973	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.019	0.025	19.436	-0.433	-0.433	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.019	0.012	19.937	-0.587	-0.587	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.040	-0.016	19.631	0.995	0.995	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.010	0.014	17.423	-0.473	-0.473	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.006	-0.006	18.860	0.749	0.749	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.021	-0.020	17.132	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.060	0.047	19.715	0.650	0.650	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.055	-0.033	21.460	0.369	0.369	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.022	-0.013	22.682	-0.595	-0.595	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.045	0.006	24.961	0.402	0.402	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.020	0.015	27.648	-0.502	-0.502	0.000	0.000	0.000	0.000
118	A	153	LYS	1	0.929	0.955	20.106	-13.965	-13.965	0.000	0.000	0.000	0.000
119	A	154	GLU	-1	-0.828	-0.935	20.001	13.429	13.429	0.000	0.000	0.000	0.000
120	A	155	ILE	0	-0.004	0.002	17.892	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	156	VAL	0	0.001	-0.007	20.592	-0.251	-0.251	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.886	-0.941	22.383	12.479	12.479	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.877	-0.941	18.425	16.089	16.089	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.087	-0.043	21.813	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	160	TYR	0	0.008	0.006	24.635	-0.767	-0.767	0.000	0.000	0.000	0.000
126	A	161	GLU	-1	-0.751	-0.862	22.387	12.577	12.577	0.000	0.000	0.000	0.000
127	A	162	THR	0	-0.069	-0.041	23.790	-0.240	-0.240	0.000	0.000	0.000	0.000
128	A	163	VAL	0	-0.067	-0.038	26.058	-0.345	-0.345	0.000	0.000	0.000	0.000
129	A	164	SER	0	-0.029	-0.007	28.657	-0.583	-0.583	0.000	0.000	0.000	0.000
130	A	165	ASP	-1	-0.731	-0.818	26.017	11.803	11.803	0.000	0.000	0.000	0.000
131	A	166	ARG	1	0.850	0.918	28.589	-10.093	-10.093	0.000	0.000	0.000	0.000
132	A	167	ASN	0	-0.033	-0.039	28.602	-0.455	-0.455	0.000	0.000	0.000	0.000
133	A	168	LYS	1	0.755	0.841	22.001	-13.711	-13.711	0.000	0.000	0.000	0.000
134	A	169	LEU	0	0.051	0.047	26.919	0.155	0.155	0.000	0.000	0.000	0.000
135	A	170	VAL	0	0.013	-0.002	29.398	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.836	0.924	25.873	-12.232	-12.232	0.000	0.000	0.000	0.000
137	A	172	THR	0	0.054	0.031	25.674	0.366	0.366	0.000	0.000	0.000	0.000
138	A	173	LEU	0	0.001	0.009	26.952	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	174	ALA	0	-0.035	-0.014	29.065	-0.185	-0.185	0.000	0.000	0.000	0.000
140	A	175	ILE	0	0.002	-0.003	22.847	-0.116	-0.116	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.035	0.020	27.003	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	177	LYS	1	0.956	0.977	28.965	-9.284	-9.284	0.000	0.000	0.000	0.000
143	A	178	SER	0	-0.054	-0.034	28.331	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	179	ALA	0	0.000	0.001	26.753	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	180	ILE	0	0.043	0.025	28.562	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	181	ARG	1	0.911	0.956	31.922	-9.406	-9.406	0.000	0.000	0.000	0.000
147	A	182	HIS	0	-0.022	-0.017	29.477	-0.210	-0.210	0.000	0.000	0.000	0.000
148	A	183	ASN	0	0.016	0.012	30.534	0.462	0.462	0.000	0.000	0.000	0.000
149	A	184	MET	0	0.055	0.036	26.693	-0.350	-0.350	0.000	0.000	0.000	0.000
150	A	185	ALA	0	0.034	0.018	31.280	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.814	0.908	34.279	-9.594	-9.594	0.000	0.000	0.000	0.000
152	A	187	ASP	-1	-0.834	-0.913	31.686	9.830	9.830	0.000	0.000	0.000	0.000
153	A	188	LEU	0	0.071	0.014	28.541	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	189	PRO	0	0.039	0.023	31.908	0.070	0.070	0.000	0.000	0.000	0.000
155	A	190	LYS	1	0.886	0.949	34.027	-9.154	-9.154	0.000	0.000	0.000	0.000
156	A	191	MET	0	-0.021	0.007	26.836	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	192	LYS	1	0.916	0.943	29.601	-9.794	-9.794	0.000	0.000	0.000	0.000
158	A	193	THR	0	0.016	0.035	24.656	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	194	PRO	0	0.071	0.053	24.589	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	195	THR	0	-0.054	-0.037	23.594	0.802	0.802	0.000	0.000	0.000	0.000
161	A	196	CYS	0	-0.013	0.018	21.331	-0.476	-0.476	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.023	-0.010	22.573	0.505	0.505	0.000	0.000	0.000	0.000
163	A	198	ILE	0	0.058	0.029	19.155	-0.403	-0.403	0.000	0.000	0.000	0.000
164	A	199	TRP	0	-0.011	-0.012	21.619	0.802	0.802	0.000	0.000	0.000	0.000
165	A	200	GLY	0	0.066	0.048	23.658	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	201	LYS	1	0.815	0.893	24.688	-10.688	-10.688	0.000	0.000	0.000	0.000
167	A	202	ASN	0	0.004	0.003	27.093	-0.487	-0.487	0.000	0.000	0.000	0.000
168	A	203	ASP	-1	-0.679	-0.811	24.668	13.188	13.188	0.000	0.000	0.000	0.000
169	A	204	ASN	0	-0.066	-0.048	26.778	-0.754	-0.754	0.000	0.000	0.000	0.000
170	A	205	VAL	0	-0.056	-0.014	24.469	-0.274	-0.274	0.000	0.000	0.000	0.000
171	A	206	THR	0	-0.085	-0.063	24.917	0.060	0.060	0.000	0.000	0.000	0.000
172	A	207	PRO	0	0.020	0.028	27.226	0.292	0.292	0.000	0.000	0.000	0.000
173	A	208	PRO	0	0.027	0.025	28.760	0.132	0.132	0.000	0.000	0.000	0.000
174	A	209	GLU	-1	-0.836	-0.930	29.788	9.843	9.843	0.000	0.000	0.000	0.000
175	A	210	VAL	0	-0.032	-0.021	27.985	-0.084	-0.084	0.000	0.000	0.000	0.000
176	A	211	ALA	0	0.009	0.013	27.260	0.116	0.116	0.000	0.000	0.000	0.000
177	A	212	GLU	-1	-0.832	-0.920	28.552	9.762	9.762	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.859	-0.908	32.060	9.146	9.146	0.000	0.000	0.000	0.000
179	A	214	PHE	0	-0.002	-0.022	26.501	-0.075	-0.075	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.850	0.936	30.137	-10.405	-10.405	0.000	0.000	0.000	0.000
181	A	216	ARG	1	0.767	0.857	31.418	-9.246	-9.246	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.069	-0.025	32.780	-0.275	-0.275	0.000	0.000	0.000	0.000
183	A	218	LEU	0	0.027	0.012	27.319	-0.096	-0.096	0.000	0.000	0.000	0.000
184	A	219	PRO	0	-0.039	-0.010	31.493	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	220	ASP	-1	-0.841	-0.904	29.151	11.177	11.177	0.000	0.000	0.000	0.000
186	A	221	ALA	0	0.009	-0.002	27.819	0.485	0.485	0.000	0.000	0.000	0.000
187	A	222	ASP	-1	-0.753	-0.831	26.732	11.253	11.253	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.044	-0.032	26.611	0.417	0.417	0.000	0.000	0.000	0.000
189	A	224	TYR	0	-0.021	-0.007	24.261	-0.317	-0.317	0.000	0.000	0.000	0.000
190	A	225	TRP	0	-0.030	-0.038	25.436	0.033	0.033	0.000	0.000	0.000	0.000
191	A	226	ILE	0	0.039	0.034	20.456	0.077	0.077	0.000	0.000	0.000	0.000
192	A	227	ASP	-1	-0.780	-0.880	24.705	10.572	10.572	0.000	0.000	0.000	0.000
193	A	228	LYS	1	0.810	0.875	25.657	-10.129	-10.129	0.000	0.000	0.000	0.000
194	A	229	CYS	0	-0.052	-0.003	21.657	0.686	0.686	0.000	0.000	0.000	0.000
195	A	230	GLY	0	-0.019	-0.009	23.157	-0.530	-0.530	0.000	0.000	0.000	0.000
196	A	231	HIS	1	0.741	0.834	20.828	-14.567	-14.567	0.000	0.000	0.000	0.000
197	A	232	ALA	0	0.035	0.009	16.398	0.421	0.421	0.000	0.000	0.000	0.000
198	A	233	ALA	0	0.072	0.030	17.114	0.710	0.710	0.000	0.000	0.000	0.000
199	A	234	MET	0	-0.059	-0.013	12.968	0.081	0.081	0.000	0.000	0.000	0.000
200	A	235	MET	0	-0.009	0.016	13.350	1.583	1.583	0.000	0.000	0.000	0.000
201	A	236	GLU	-1	-0.786	-0.886	14.554	14.580	14.580	0.000	0.000	0.000	0.000
202	A	237	HIS	1	0.799	0.880	17.641	-15.224	-15.224	0.000	0.000	0.000	0.000
203	A	238	PRO	0	0.043	0.029	13.556	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	239	GLU	-1	-0.884	-0.943	15.154	17.652	17.652	0.000	0.000	0.000	0.000
205	A	240	GLU	-1	-0.823	-0.914	17.241	13.916	13.916	0.000	0.000	0.000	0.000
206	A	241	PHE	0	-0.019	-0.012	14.284	-0.166	-0.166	0.000	0.000	0.000	0.000
207	A	242	ASN	0	0.003	-0.029	11.850	0.905	0.905	0.000	0.000	0.000	0.000
208	A	243	GLN	0	-0.002	0.011	15.679	-0.234	-0.234	0.000	0.000	0.000	0.000
209	A	244	LEU	0	-0.013	-0.014	18.861	-0.446	-0.446	0.000	0.000	0.000	0.000
210	A	245	LEU	0	0.017	0.016	15.269	-0.420	-0.420	0.000	0.000	0.000	0.000
211	A	246	HIS	0	0.030	0.027	16.573	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	247	GLU	-1	-0.857	-0.917	18.368	13.990	13.990	0.000	0.000	0.000	0.000
213	A	248	TRP	0	-0.002	-0.013	20.379	0.135	0.135	0.000	0.000	0.000	0.000
214	A	249	PHE	0	-0.035	-0.037	15.118	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	250	LYS	1	0.822	0.899	19.790	-15.397	-15.397	0.000	0.000	0.000	0.000
216	A	251	GLU	-1	-0.927	-0.965	22.965	11.750	11.750	0.000	0.000	0.000	0.000
217	A	252	ARG	1	0.720	0.814	24.404	-12.632	-12.632	0.000	0.000	0.000	0.000
218	A	253	ASP	-1	-0.962	-0.955	23.321	13.481	13.481	0.000	0.000	0.000	0.000
219	A	254	PHE	0	-0.030	-0.019	18.857	0.896	0.896	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)