FMO DATABASE

FMODB ID: 3QZ4L

Calculation Name: 2D13-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D13

Chain ID: A

ChEMBL ID:

UniProt ID: O58996

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2618890.620803
FMO2-HF: Nuclear repulsion	2534600.747981
FMO2-HF: Total energy	-84289.872821
FMO2-MP2: Total energy	-84541.484442

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-20.505	-20.261	11.316	-5.024	-6.536	0.029

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.006

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	4	LEU	0	-0.036	-0.002	3.644	-1.308	1.581	-0.017	-1.469	-1.403	0.003
4	A	5	ALA	0	0.010	0.000	6.204	0.427	0.427	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.771	-0.867	4.133	3.735	3.968	0.000	-0.070	-0.162	0.000
6	A	7	VAL	0	-0.045	-0.025	6.625	-0.223	-0.223	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.030	0.023	9.771	0.226	0.226	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.016	-0.020	11.886	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.024	0.020	14.553	0.040	0.040	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.053	-0.059	17.089	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.037	0.007	19.205	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.066	0.034	21.431	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.032	0.018	22.704	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.823	0.883	22.444	0.027	0.027	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.758	-0.852	22.065	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.020	-0.002	19.328	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.014	0.020	17.728	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.047	-0.028	17.424	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.017	-0.002	17.076	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.002	0.001	11.879	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.007	-0.013	12.792	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.012	-0.007	13.480	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.019	0.031	10.549	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.010	0.002	8.503	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.935	0.973	9.283	0.209	0.209	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.117	-0.072	11.495	-0.068	-0.068	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.025	0.011	7.570	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.034	-0.003	6.417	-0.762	-0.762	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.801	0.883	2.036	-19.812	-22.782	11.334	-3.478	-4.887	0.026
30	A	31	VAL	0	0.002	-0.002	4.755	0.564	0.656	-0.001	-0.007	-0.084	0.000
31	A	32	ARG	1	0.864	0.953	6.249	-2.918	-2.918	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.025	0.004	8.429	0.100	0.100	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.010	0.027	12.028	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.025	-0.006	14.795	0.040	0.040	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.057	-0.024	17.757	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.017	0.035	21.103	0.026	0.026	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.024	-0.014	24.178	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.037	0.015	27.614	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.926	-0.947	31.067	0.099	0.099	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.046	-0.014	32.650	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	51	ASN	0	0.012	-0.001	28.902	0.005	0.005	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.069	0.019	25.592	0.002	0.002	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.937	-0.929	24.917	0.159	0.159	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.028	0.012	25.489	0.009	0.009	0.000	0.000	0.000	0.000
45	A	55	THR	0	-0.030	-0.040	20.872	0.014	0.014	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.015	-0.003	20.158	0.029	0.029	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.019	0.002	20.489	0.027	0.027	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.048	0.012	18.997	0.023	0.023	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.040	0.037	16.170	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.928	0.967	15.795	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	61	ALA	0	0.001	0.001	17.268	0.008	0.008	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.024	0.023	13.218	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	63	GLY	0	-0.065	-0.019	12.384	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.020	-0.008	9.729	0.157	0.157	0.000	0.000	0.000	0.000
55	A	65	PRO	0	-0.003	0.002	10.834	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.012	-0.010	13.858	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	67	ILE	0	-0.006	-0.002	15.460	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.880	0.942	18.591	-0.272	-0.272	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.032	0.010	22.249	0.011	0.011	0.000	0.000	0.000	0.000
60	A	70	PHE	0	-0.048	-0.047	24.202	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	71	THR	0	-0.019	-0.081	27.980	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.841	0.970	30.450	-0.122	-0.122	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.009	-0.014	33.434	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.838	-0.917	34.603	0.092	0.092	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.849	0.908	33.399	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.851	-0.905	33.907	0.070	0.070	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.871	0.922	30.746	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.774	-0.882	29.433	0.108	0.108	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.051	-0.029	27.626	0.011	0.011	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.835	-0.903	26.614	0.155	0.155	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.781	-0.843	26.346	0.192	0.192	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.033	-0.025	21.277	0.025	0.025	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.878	0.920	22.053	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.008	-0.031	21.931	0.033	0.033	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.040	-0.004	19.194	0.034	0.034	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.056	-0.040	16.852	0.062	0.062	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.882	-0.937	17.136	0.316	0.316	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.006	0.011	18.330	0.019	0.019	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.094	-0.049	13.515	0.115	0.115	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.933	0.957	10.964	-1.044	-1.044	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.058	-0.026	9.629	0.316	0.316	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.798	-0.892	8.603	0.205	0.205	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.010	-0.016	11.653	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.019	0.010	12.869	0.080	0.080	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.019	-0.016	12.584	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.011	-0.001	15.750	0.043	0.043	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.035	-0.008	19.273	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.051	-0.009	21.325	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.016	0.018	24.061	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.062	0.024	26.660	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	101	SER	0	-0.011	-0.005	29.469	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.941	0.945	29.217	0.040	0.040	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.056	0.036	30.491	0.006	0.006	0.000	0.000	0.000	0.000
94	A	104	GLN	0	0.017	0.004	27.471	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.842	0.923	23.918	0.056	0.056	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.882	-0.939	26.131	0.015	0.015	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.807	0.881	27.677	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	108	ILE	0	-0.011	-0.009	21.890	0.014	0.014	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.863	-0.931	22.913	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	110	ASN	0	0.018	0.009	24.077	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	VAL	0	0.022	0.033	21.858	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.019	-0.002	19.565	0.017	0.017	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.895	0.941	20.708	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.899	-0.932	22.907	0.125	0.125	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.050	-0.013	19.231	0.013	0.013	0.000	0.000	0.000	0.000
106	A	116	GLY	0	-0.032	0.005	18.910	0.027	0.027	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.045	-0.013	14.524	0.009	0.009	0.000	0.000	0.000	0.000
108	A	118	LYS	1	0.922	0.955	13.088	0.182	0.182	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.024	0.010	16.044	0.024	0.024	0.000	0.000	0.000	0.000
110	A	120	TYR	0	-0.003	0.001	11.615	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.004	-0.010	17.587	0.032	0.032	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.008	0.004	16.920	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	123	ALA	0	0.005	-0.001	19.730	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	124	TRP	0	-0.100	-0.061	22.955	0.015	0.015	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.801	-0.894	25.150	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.843	0.939	22.860	0.173	0.173	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.816	-0.930	28.139	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	128	PRO	0	0.056	0.028	30.012	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	129	TYR	0	-0.029	-0.034	30.691	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	130	GLN	0	0.015	-0.017	29.722	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.039	-0.030	23.180	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	132	MET	0	-0.027	-0.012	26.806	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.007	-0.002	28.470	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.811	-0.855	22.247	-0.220	-0.220	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.005	-0.009	23.397	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.023	-0.007	24.668	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.892	0.944	25.902	0.134	0.134	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.067	-0.024	19.886	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	139	GLY	0	0.013	0.008	21.521	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	140	PHE	0	-0.046	-0.020	18.915	0.015	0.015	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.773	0.888	23.678	0.068	0.068	0.000	0.000	0.000	0.000
132	A	142	VAL	0	-0.003	-0.021	25.061	0.012	0.012	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.050	0.033	27.436	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	144	PHE	0	0.025	0.019	30.060	0.004	0.004	0.000	0.000	0.000	0.000
135	A	145	VAL	0	-0.001	-0.009	29.984	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.011	0.010	32.948	0.007	0.007	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.045	-0.011	34.959	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	148	SER	0	0.008	0.007	37.597	0.004	0.004	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.084	0.054	39.573	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.016	0.013	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.047	0.014	44.127	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.081	-0.025	37.916	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	153	ASN	0	0.041	0.037	42.090	0.004	0.004	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.797	-0.919	41.926	0.016	0.016	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.099	-0.065	41.670	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	TRP	0	0.000	-0.007	36.496	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.036	0.012	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.038	-0.010	34.515	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.743	0.874	34.925	0.013	0.013	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.832	-0.918	29.958	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.043	-0.009	28.337	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.052	0.018	30.735	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	163	TYR	0	0.084	0.019	30.194	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	LYS	1	0.866	0.934	34.627	0.030	0.030	0.000	0.000	0.000	0.000
155	A	165	ASN	0	0.016	-0.004	35.255	0.004	0.004	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.031	0.023	31.796	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.782	-0.875	35.383	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.826	-0.901	38.586	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.016	0.018	34.423	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.838	0.922	37.772	0.060	0.060	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.874	0.932	39.182	0.051	0.051	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.011	-0.017	41.361	0.002	0.002	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.018	-0.007	38.928	0.002	0.002	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.883	-0.938	41.049	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.824	0.895	43.721	0.027	0.027	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.013	-0.008	43.943	0.001	0.001	0.000	0.000	0.000	0.000
167	A	177	GLY	0	-0.004	0.025	42.713	0.002	0.002	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.005	0.031	38.469	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	HIS	0	-0.041	-0.007	34.474	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	180	ILE	0	0.003	-0.016	33.640	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.005	-0.019	29.499	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	182	GLY	0	0.014	0.013	30.445	0.003	0.003	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.854	-0.943	30.977	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.021	0.000	32.508	0.000	0.000	0.000	0.000	0.000	0.000
175	A	185	GLY	0	0.003	0.011	33.608	0.005	0.005	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.884	-0.932	34.569	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	187	PHE	0	-0.022	-0.026	30.949	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.849	-0.902	30.277	0.052	0.052	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.027	-0.038	27.474	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	190	PHE	0	0.020	0.015	24.147	0.009	0.009	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.044	-0.011	21.368	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	192	LEU	0	0.039	0.028	23.152	0.016	0.016	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.744	-0.880	21.155	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	194	MET	0	0.011	0.048	14.964	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.033	0.005	16.727	0.015	0.015	0.000	0.000	0.000	0.000
186	A	196	PHE	0	0.003	-0.013	11.881	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	197	PHE	0	-0.061	0.007	14.295	0.055	0.055	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.920	0.940	11.482	-0.227	-0.227	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.035	-0.011	17.305	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.875	0.933	20.791	0.037	0.037	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.006	-0.006	22.075	0.017	0.017	0.000	0.000	0.000	0.000
192	A	202	VAL	0	0.015	0.014	25.536	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.008	-0.015	29.191	0.010	0.010	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.878	-0.931	31.787	0.055	0.055	0.000	0.000	0.000	0.000
195	A	205	ASP	-1	-0.896	-0.968	34.388	0.044	0.044	0.000	0.000	0.000	0.000
196	A	206	ALA	0	-0.018	0.006	34.940	0.007	0.007	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.844	-0.895	36.950	0.042	0.042	0.000	0.000	0.000	0.000
198	A	208	LYS	1	0.843	0.926	38.657	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	209	PHE	0	0.018	0.015	39.498	0.002	0.002	0.000	0.000	0.000	0.000
200	A	210	TRP	0	0.058	0.019	41.382	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.806	-0.899	43.385	0.028	0.028	0.000	0.000	0.000	0.000
202	A	212	GLY	0	-0.008	-0.007	45.855	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.097	-0.046	45.624	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.068	-0.029	39.856	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.028	-0.003	39.982	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	LYS	1	0.874	0.917	34.077	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	217	PHE	0	-0.019	-0.007	33.613	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	218	ILE	0	0.028	0.018	33.999	0.005	0.005	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.022	-0.027	29.930	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.869	0.932	32.981	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	221	ARG	1	0.922	0.970	32.689	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	222	ALA	0	0.012	0.004	28.990	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	223	HIS	1	0.744	0.851	27.869	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	224	LEU	0	-0.014	-0.025	21.409	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	225	GLU	-1	-0.845	-0.901	25.150	0.026	0.026	0.000	0.000	0.000	0.000
216	A	226	TRP	0	-0.040	-0.034	17.681	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.828	0.915	18.695	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)