FMO DATABASE

FMODB ID: QV42Y

Calculation Name: 2DQW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DQW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLV2

Base Structure: X-ray

Registration Date: 2023-09-23

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3247315.88519
FMO2-HF: Nuclear repulsion	3151888.130766
FMO2-HF: Total energy	-95427.754424
FMO2-MP2: Total energy	-95708.694478

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:14:VAL)

Summations of interaction energy for fragment #1(A:14: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.
-12.631	-6.855	2.547	-3.478	-4.844	-0.028

Interaction energy analysis for fragmet #1(A:14:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.011

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	16	THR	0	0.016	0.008	2.991	-3.359	-0.562	0.170	-1.236	-1.731	-0.002
4	A	17	LEU	0	-0.009	0.001	5.512	0.706	0.706	0.000	0.000	0.000	0.000
5	A	18	TRP	0	-0.017	-0.011	9.143	-0.163	-0.163	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.023	-0.032	11.545	0.135	0.135	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.854	0.935	14.268	0.314	0.314	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.866	-0.909	15.999	-0.513	-0.513	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.829	0.893	12.443	0.614	0.614	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.001	0.006	7.488	0.068	0.068	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.030	-0.015	8.611	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.828	-0.933	2.581	-11.421	-9.116	2.340	-2.104	-2.540	-0.026
13	A	26	LEU	0	-0.057	-0.023	3.680	0.856	1.045	0.000	-0.029	-0.160	0.000
14	A	27	ASP	-1	-0.848	-0.915	3.075	-1.665	-1.249	0.037	-0.096	-0.357	0.000
15	A	28	ARG	1	0.840	0.915	4.545	1.214	1.283	0.000	-0.013	-0.056	0.000
16	A	29	VAL	0	-0.036	-0.024	8.205	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.775	0.891	6.989	1.483	1.483	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.029	-0.024	11.875	0.097	0.097	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.012	0.008	14.821	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.032	0.008	17.798	0.041	0.041	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.043	-0.027	21.101	0.001	0.001	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.004	0.004	24.144	0.009	0.009	0.000	0.000	0.000	0.000
23	A	36	ASN	0	-0.007	0.013	26.941	0.006	0.006	0.000	0.000	0.000	0.000
24	A	37	LEU	0	0.005	0.004	29.713	0.003	0.003	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.068	-0.034	32.440	0.008	0.008	0.000	0.000	0.000	0.000
26	A	39	PRO	0	-0.011	-0.011	35.028	0.003	0.003	0.000	0.000	0.000	0.000
27	A	53	ARG	1	1.002	0.995	33.930	0.144	0.144	0.000	0.000	0.000	0.000
28	A	54	ALA	0	0.037	0.013	30.792	0.002	0.002	0.000	0.000	0.000	0.000
29	A	55	LEU	0	-0.006	-0.011	28.488	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	56	GLU	-1	-0.919	-0.957	29.103	-0.161	-0.161	0.000	0.000	0.000	0.000
31	A	57	ARG	1	0.890	0.929	26.562	0.181	0.181	0.000	0.000	0.000	0.000
32	A	58	ALA	0	0.007	0.007	25.546	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	59	ARG	1	0.959	0.971	24.759	0.205	0.205	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.872	-0.919	25.440	-0.188	-0.188	0.000	0.000	0.000	0.000
35	A	61	MET	0	-0.025	-0.020	22.776	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	62	VAL	0	0.005	0.001	20.131	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.027	-0.008	20.665	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	64	GLU	-1	-0.849	-0.918	22.385	-0.214	-0.214	0.000	0.000	0.000	0.000
39	A	65	GLY	0	0.010	0.001	18.348	0.005	0.005	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.061	-0.017	16.965	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.771	-0.867	12.618	-0.766	-0.766	0.000	0.000	0.000	0.000
42	A	68	ILE	0	-0.024	-0.013	13.155	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.009	0.002	17.051	0.046	0.046	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.784	-0.854	20.645	-0.229	-0.229	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.011	0.007	22.179	0.022	0.022	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.062	0.033	25.723	0.002	0.002	0.000	0.000	0.000	0.000
47	A	73	ALA	0	-0.004	-0.003	28.116	0.004	0.004	0.000	0.000	0.000	0.000
48	A	74	GLU	-1	-0.873	-0.922	29.235	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	86	GLU	-1	-0.836	-0.908	37.062	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	87	GLU	-1	-0.766	-0.865	39.714	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.820	-0.904	32.374	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	89	LYS	1	0.927	0.976	34.398	0.095	0.095	0.000	0.000	0.000	0.000
53	A	90	ARG	1	0.913	0.940	35.233	0.084	0.084	0.000	0.000	0.000	0.000
54	A	91	ARG	1	0.841	0.910	35.481	0.086	0.086	0.000	0.000	0.000	0.000
55	A	92	LEU	0	0.021	0.017	28.349	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.011	0.010	31.052	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.021	0.013	32.036	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	95	VAL	0	-0.039	-0.013	29.681	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	96	LEU	0	-0.003	-0.005	25.419	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.904	-0.950	27.694	-0.182	-0.182	0.000	0.000	0.000	0.000
61	A	98	ALA	0	-0.021	-0.010	29.215	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	99	VAL	0	-0.022	-0.014	24.596	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.022	0.014	23.073	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	101	SER	0	-0.085	-0.040	24.461	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.049	-0.031	23.705	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.013	0.019	21.632	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	104	VAL	0	-0.039	-0.013	17.854	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	105	PRO	0	0.009	0.007	14.801	0.038	0.038	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.009	0.002	18.018	0.021	0.021	0.000	0.000	0.000	0.000
70	A	107	SER	0	-0.043	-0.030	18.746	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	108	VAL	0	0.010	0.003	20.617	0.020	0.020	0.000	0.000	0.000	0.000
72	A	109	ASH	0	-0.064	-0.064	23.358	0.010	0.010	0.000	0.000	0.000	0.000
73	A	110	THR	0	-0.018	-0.046	25.755	0.009	0.009	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.837	0.901	28.365	0.077	0.077	0.000	0.000	0.000	0.000
75	A	112	LYS	1	0.815	0.898	30.933	0.085	0.085	0.000	0.000	0.000	0.000
76	A	113	PRO	0	0.063	0.024	30.687	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	114	GLU	-1	-0.815	-0.904	31.599	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.035	-0.024	30.722	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	116	ALA	0	0.039	0.022	27.373	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.821	-0.904	27.928	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	118	GLU	-1	-0.862	-0.931	29.527	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.014	0.003	26.865	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	120	LEU	0	-0.019	-0.008	22.999	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.811	0.890	25.685	0.106	0.106	0.000	0.000	0.000	0.000
85	A	122	LEU	0	-0.026	-0.006	28.223	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	123	GLY	0	-0.004	0.003	24.124	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	124	ALA	0	-0.050	-0.013	22.334	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	125	HIS	0	0.065	0.028	17.263	0.015	0.015	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.025	-0.001	15.499	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	127	LEU	0	0.028	0.022	18.832	0.024	0.024	0.000	0.000	0.000	0.000
91	A	128	ASN	0	0.061	0.031	20.513	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	129	ASP	-1	-0.701	-0.843	22.032	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.015	-0.028	24.667	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.108	-0.087	27.423	0.013	0.013	0.000	0.000	0.000	0.000
95	A	132	GLY	0	0.031	0.017	25.565	0.013	0.013	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.022	-0.005	22.345	0.013	0.013	0.000	0.000	0.000	0.000
97	A	134	ARG	1	0.831	0.903	26.193	0.018	0.018	0.000	0.000	0.000	0.000
98	A	135	ASP	-1	-0.796	-0.881	29.578	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	136	GLU	-1	-0.742	-0.870	28.103	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.805	0.885	29.214	0.054	0.054	0.000	0.000	0.000	0.000
101	A	138	MET	0	-0.011	0.003	26.342	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	139	VAL	0	0.012	0.014	24.029	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.022	0.006	24.687	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	141	LEU	0	-0.072	-0.029	26.318	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.026	0.005	21.466	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	143	ALA	0	0.025	0.026	21.406	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	144	ARG	1	0.836	0.917	22.471	0.100	0.100	0.000	0.000	0.000	0.000
108	A	145	HIS	0	-0.041	-0.029	23.243	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	146	GLY	0	0.026	0.040	19.709	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.040	-0.025	17.904	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	148	ALA	0	0.022	0.010	14.896	0.041	0.041	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.027	0.001	17.027	0.005	0.005	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.028	-0.007	17.396	0.011	0.011	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.023	-0.004	19.237	0.016	0.016	0.000	0.000	0.000	0.000
115	A	152	MET	0	-0.022	-0.010	20.766	0.013	0.013	0.000	0.000	0.000	0.000
116	A	153	HIS	0	0.016	0.013	22.960	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	MET	0	0.011	0.025	25.410	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	155	PRO	0	-0.019	0.018	29.044	0.003	0.003	0.000	0.000	0.000	0.000
119	A	156	VAL	0	0.000	-0.002	32.059	0.004	0.004	0.000	0.000	0.000	0.000
120	A	157	PRO	0	-0.007	-0.009	31.924	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.763	-0.858	32.956	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	159	PRO	0	0.005	-0.010	33.635	0.005	0.005	0.000	0.000	0.000	0.000
123	A	160	ALA	0	-0.019	-0.004	35.221	0.001	0.001	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.001	-0.031	37.958	0.005	0.005	0.000	0.000	0.000	0.000
125	A	162	MET	0	-0.021	0.014	31.166	0.006	0.006	0.000	0.000	0.000	0.000
126	A	163	MET	0	-0.025	0.003	35.046	0.004	0.004	0.000	0.000	0.000	0.000
127	A	164	ALA	0	-0.022	0.004	37.162	0.004	0.004	0.000	0.000	0.000	0.000
128	A	165	HIS	0	-0.050	-0.050	36.085	0.006	0.006	0.000	0.000	0.000	0.000
129	A	166	ALA	0	0.021	0.024	34.644	0.003	0.003	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.836	0.895	35.628	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	168	TYR	0	-0.047	-0.034	31.328	0.002	0.002	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.932	0.976	34.532	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	170	ASP	-1	-0.838	-0.933	29.673	0.113	0.113	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.008	-0.004	28.222	0.003	0.003	0.000	0.000	0.000	0.000
135	A	172	VAL	0	0.007	0.006	24.164	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.007	0.011	25.435	0.008	0.008	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.795	-0.919	26.699	0.065	0.065	0.000	0.000	0.000	0.000
138	A	175	VAL	0	-0.038	-0.013	23.275	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	176	LYS	1	0.875	0.920	20.793	-0.222	-0.222	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.008	0.005	22.855	0.007	0.007	0.000	0.000	0.000	0.000
141	A	178	PHE	0	-0.037	-0.018	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	179	LEU	0	-0.003	-0.015	20.094	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.801	-0.893	18.747	0.208	0.208	0.000	0.000	0.000	0.000
144	A	181	ALA	0	-0.059	-0.033	21.360	0.000	0.000	0.000	0.000	0.000	0.000
145	A	182	GLN	0	-0.015	-0.021	23.681	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	ALA	0	0.018	0.021	18.348	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.954	0.980	19.991	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	185	ARG	1	0.747	0.865	21.394	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	186	ALA	0	0.021	0.003	20.817	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	187	LEU	0	-0.010	-0.006	15.673	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	188	SER	0	-0.067	-0.045	19.384	0.003	0.003	0.000	0.000	0.000	0.000
152	A	189	ALA	0	-0.036	-0.010	22.203	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	190	GLY	0	0.004	0.004	20.982	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	191	VAL	0	-0.070	-0.029	18.098	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	192	PRO	0	-0.011	0.006	14.762	0.026	0.026	0.000	0.000	0.000	0.000
156	A	193	GLN	0	0.015	-0.007	9.267	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	194	VAL	0	0.019	0.010	14.513	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	195	VAL	0	0.000	0.006	13.155	0.004	0.004	0.000	0.000	0.000	0.000
159	A	196	LEU	0	0.005	0.009	15.284	0.020	0.020	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.752	-0.885	16.806	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	198	PRO	0	0.006	-0.006	19.186	0.012	0.012	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.047	0.024	22.124	0.007	0.007	0.000	0.000	0.000	0.000
163	A	200	PHE	0	-0.014	-0.023	20.876	0.008	0.008	0.000	0.000	0.000	0.000
164	A	201	GLY	0	-0.032	-0.023	25.748	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	202	PHE	0	0.012	0.010	26.218	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.049	0.013	29.919	0.008	0.008	0.000	0.000	0.000	0.000
167	A	204	LYS	1	0.753	0.885	26.384	0.009	0.009	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.076	0.040	31.938	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	206	LEU	0	0.035	0.027	31.443	0.002	0.002	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.848	-0.943	31.480	0.024	0.024	0.000	0.000	0.000	0.000
171	A	208	HIS	0	0.019	0.004	30.307	0.004	0.004	0.000	0.000	0.000	0.000
172	A	209	ASN	0	0.016	-0.001	27.455	0.002	0.002	0.000	0.000	0.000	0.000
173	A	210	LEU	0	0.022	0.007	26.606	0.005	0.005	0.000	0.000	0.000	0.000
174	A	211	ALA	0	-0.026	-0.009	27.008	0.010	0.010	0.000	0.000	0.000	0.000
175	A	212	LEU	0	0.000	-0.007	23.942	0.014	0.014	0.000	0.000	0.000	0.000
176	A	213	LEU	0	-0.004	0.005	22.072	0.011	0.011	0.000	0.000	0.000	0.000
177	A	214	ARG	1	0.943	0.963	22.180	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	215	ARG	1	0.836	0.900	22.595	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	216	LEU	0	0.028	0.030	17.502	0.013	0.013	0.000	0.000	0.000	0.000
180	A	217	ASP	-1	-0.761	-0.865	16.685	0.240	0.240	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.790	-0.859	16.740	0.244	0.244	0.000	0.000	0.000	0.000
182	A	219	ILE	0	-0.036	-0.028	17.594	0.012	0.012	0.000	0.000	0.000	0.000
183	A	220	VAL	0	-0.001	0.001	12.038	0.005	0.005	0.000	0.000	0.000	0.000
184	A	221	ALA	0	-0.044	-0.022	13.175	0.076	0.076	0.000	0.000	0.000	0.000
185	A	222	LEU	0	-0.064	-0.033	14.880	0.049	0.049	0.000	0.000	0.000	0.000
186	A	223	GLY	0	-0.014	0.006	11.404	0.014	0.014	0.000	0.000	0.000	0.000
187	A	224	HIS	0	-0.053	-0.017	10.775	0.002	0.002	0.000	0.000	0.000	0.000
188	A	225	PRO	0	-0.018	-0.005	9.238	0.037	0.037	0.000	0.000	0.000	0.000
189	A	226	VAL	0	0.010	0.009	11.107	0.011	0.011	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.023	-0.005	13.292	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	228	VAL	0	0.001	-0.007	15.790	0.049	0.049	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.083	0.035	18.708	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.066	-0.031	21.530	0.017	0.017	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.063	0.018	23.705	0.002	0.002	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.823	0.909	25.375	0.118	0.118	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.885	0.958	25.357	0.091	0.091	0.000	0.000	0.000	0.000
197	A	234	ARG	1	0.900	0.930	29.485	0.027	0.027	0.000	0.000	0.000	0.000
198	A	235	THR	0	0.033	0.026	28.174	0.002	0.002	0.000	0.000	0.000	0.000
199	A	236	ILE	0	-0.012	0.008	25.965	0.006	0.006	0.000	0.000	0.000	0.000
200	A	237	GLY	0	0.001	0.023	30.045	0.002	0.002	0.000	0.000	0.000	0.000
201	A	238	GLU	-1	-0.843	-0.935	33.586	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	239	LEU	0	-0.039	-0.022	29.389	0.004	0.004	0.000	0.000	0.000	0.000
203	A	240	SER	0	-0.068	-0.054	31.435	0.000	0.000	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.024	0.031	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.039	-0.007	34.209	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.894	-0.953	35.832	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	244	ASP	-1	-0.784	-0.896	36.898	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	245	PRO	0	-0.015	-0.031	33.302	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	246	ALA	0	-0.036	-0.029	32.108	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	247	GLN	0	-0.026	-0.005	32.844	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	248	ARG	1	0.803	0.921	30.230	0.056	0.056	0.000	0.000	0.000	0.000
212	A	249	VAL	0	0.057	0.039	26.302	0.001	0.001	0.000	0.000	0.000	0.000
213	A	250	HIS	0	0.074	0.032	26.657	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	251	GLY	0	0.042	0.018	27.153	0.004	0.004	0.000	0.000	0.000	0.000
215	A	252	SER	0	-0.038	-0.047	24.752	0.005	0.005	0.000	0.000	0.000	0.000
216	A	253	VAL	0	0.028	0.024	22.042	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	254	ALA	0	0.008	0.011	22.081	0.002	0.002	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.008	-0.009	22.892	0.012	0.012	0.000	0.000	0.000	0.000
219	A	256	HIS	0	0.011	-0.011	18.899	0.018	0.018	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.022	0.022	18.098	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	258	PHE	0	-0.018	0.001	18.364	0.027	0.027	0.000	0.000	0.000	0.000
222	A	259	ALA	0	0.006	-0.012	17.516	0.030	0.030	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.013	0.010	13.093	0.028	0.028	0.000	0.000	0.000	0.000
224	A	261	MET	0	-0.048	0.002	14.046	0.045	0.045	0.000	0.000	0.000	0.000
225	A	262	LYS	1	0.765	0.871	15.850	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.011	0.007	12.234	0.061	0.061	0.000	0.000	0.000	0.000
227	A	264	VAL	0	-0.043	-0.018	11.218	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	265	ARG	1	0.895	0.930	7.611	0.020	0.020	0.000	0.000	0.000	0.000
229	A	266	LEU	0	0.017	0.026	10.517	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	267	LEU	0	0.009	0.007	12.915	0.084	0.084	0.000	0.000	0.000	0.000
231	A	268	ARG	1	0.818	0.899	16.453	0.153	0.153	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.027	-0.029	19.208	0.034	0.034	0.000	0.000	0.000	0.000
233	A	270	HIS	0	0.013	0.002	21.777	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.827	-0.906	24.846	-0.139	-0.139	0.000	0.000	0.000	0.000
235	A	272	VAL	0	0.035	0.020	19.744	0.000	0.000	0.000	0.000	0.000	0.000
236	A	273	ARG	1	0.935	0.956	21.139	0.161	0.161	0.000	0.000	0.000	0.000
237	A	274	ALA	0	0.002	0.014	22.667	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	275	HIS	0	0.007	-0.009	18.918	0.024	0.024	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.781	0.876	12.914	0.505	0.505	0.000	0.000	0.000	0.000
240	A	277	GLU	-1	-0.855	-0.917	18.884	-0.176	-0.176	0.000	0.000	0.000	0.000
241	A	278	ALA	0	-0.018	-0.008	20.773	0.010	0.010	0.000	0.000	0.000	0.000
242	A	279	LEU	0	-0.036	-0.029	14.571	0.020	0.020	0.000	0.000	0.000	0.000
243	A	280	GLY	0	0.030	0.032	16.415	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	281	VAL	0	-0.017	-0.006	17.770	0.010	0.010	0.000	0.000	0.000	0.000
245	A	282	TRP	0	0.002	-0.018	15.616	0.015	0.015	0.000	0.000	0.000	0.000
246	A	283	GLU	-1	-0.822	-0.925	11.705	-0.425	-0.425	0.000	0.000	0.000	0.000
247	A	284	ALA	0	-0.010	0.022	13.914	0.009	0.009	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.045	-0.020	16.274	0.031	0.031	0.000	0.000	0.000	0.000
249	A	286	TYR	0	-0.060	-0.008	14.126	0.030	0.030	0.000	0.000	0.000	0.000
250	A	287	GLY	0	-0.005	-0.015	12.483	-0.009	-0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:14:VAL)