FMO DATABASE

FMODB ID: 72RQK

Calculation Name: 3HJ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJ6

Chain ID: A

ChEMBL ID:

UniProt ID: B8CZ52

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	285
LigandCharge	DLY=1,DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4040275.839539
FMO2-HF: Nuclear repulsion	3930624.11583
FMO2-HF: Total energy	-109651.723709
FMO2-MP2: Total energy	-109976.539004

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:22:LEU)

Summations of interaction energy for fragment #1(A:22:LEU)

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.
-10.583	-7.778	13.873	-6.857	-9.822	-0.024

Interaction energy analysis for fragmet #1(A:22:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.021

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	24	VAL	0	-0.003	-0.013	3.746	-1.415	-0.045	-0.012	-0.603	-0.754	0.001
4	A	25	VAL	0	-0.021	0.008	4.625	-0.032	0.048	-0.001	-0.014	-0.066	0.000
5	A	26	SER	0	-0.048	-0.030	7.053	0.055	0.055	0.000	0.000	0.000	0.000
6	A	27	LEU	0	0.008	0.006	10.576	0.027	0.027	0.000	0.000	0.000	0.000
7	A	28	GLY	0	0.023	-0.013	13.320	0.022	0.022	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.805	-0.861	16.866	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	30	ILE	0	-0.023	-0.008	16.233	0.009	0.009	0.000	0.000	0.000	0.000
10	A	31	LEU	0	-0.051	-0.022	18.823	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	32	VAL	0	-0.020	-0.013	22.026	0.018	0.018	0.000	0.000	0.000	0.000
12	A	33	ASP	-1	-0.808	-0.910	24.198	0.009	0.009	0.000	0.000	0.000	0.000
13	A	34	MET	0	-0.077	-0.039	26.548	0.015	0.015	0.000	0.000	0.000	0.000
14	A	35	ILE	0	0.038	0.019	28.025	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	36	SER	0	0.021	0.013	31.407	0.004	0.004	0.000	0.000	0.000	0.000
16	A	37	THR	0	-0.010	-0.025	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	38	GLU	-1	-0.813	-0.867	36.364	0.024	0.024	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.845	-0.915	39.745	0.014	0.014	0.000	0.000	0.000	0.000
19	A	40	VAL	0	-0.028	-0.014	41.094	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.061	-0.046	41.973	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	42	SER	0	0.016	0.014	40.971	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	43	LEU	0	0.008	0.000	35.087	0.003	0.003	0.000	0.000	0.000	0.000
23	A	44	SER	0	-0.068	-0.041	39.130	0.002	0.002	0.000	0.000	0.000	0.000
24	A	45	GLN	0	-0.026	-0.017	42.101	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	46	SER	0	-0.039	-0.003	38.424	0.001	0.001	0.000	0.000	0.000	0.000
26	A	47	ARG	1	0.787	0.857	40.527	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	48	GLU	-1	-0.871	-0.904	38.515	0.035	0.035	0.000	0.000	0.000	0.000
28	A	49	TYR	0	-0.047	-0.047	33.642	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	50	THR	0	-0.028	-0.006	29.558	0.005	0.005	0.000	0.000	0.000	0.000
30	A	51	ARG	1	0.905	0.945	25.875	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	52	HIS	0	-0.032	-0.014	24.619	0.008	0.008	0.000	0.000	0.000	0.000
32	A	53	PHE	0	-0.002	-0.017	15.600	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	54	GLY	0	0.050	0.030	20.963	0.005	0.005	0.000	0.000	0.000	0.000
34	A	55	GLY	0	0.018	0.009	19.469	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	56	SER	0	0.035	-0.007	17.889	0.013	0.013	0.000	0.000	0.000	0.000
36	A	57	PRO	0	-0.029	-0.006	14.273	0.022	0.022	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.067	0.045	13.256	0.014	0.014	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.025	-0.024	14.193	0.083	0.083	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.004	0.005	12.085	0.053	0.053	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.001	0.002	9.938	0.061	0.061	0.000	0.000	0.000	0.000
41	A	62	VAL	0	0.004	0.002	10.748	0.182	0.182	0.000	0.000	0.000	0.000
42	A	63	ASN	0	-0.043	-0.030	13.365	0.099	0.099	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.006	-0.001	9.310	0.047	0.047	0.000	0.000	0.000	0.000
44	A	65	DSN	0	-0.071	-0.034	8.606	0.361	0.361	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.818	0.879	10.659	-0.277	-0.277	0.000	0.000	0.000	0.000
46	A	67	LEU	0	-0.065	-0.025	12.501	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	68	GLY	0	-0.027	-0.002	10.301	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	69	LYS	1	0.782	0.877	6.064	-1.036	-1.036	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.859	0.916	3.394	-4.553	-3.403	0.200	-0.491	-0.859	0.004
50	A	71	VAL	0	0.023	0.015	3.142	0.365	0.945	0.177	-0.437	-0.321	-0.002
51	A	72	ALA	0	0.015	0.014	5.167	0.309	0.309	0.000	0.000	0.000	0.000
52	A	73	LEU	0	-0.019	-0.013	6.375	-0.123	-0.123	0.000	0.000	0.000	0.000
53	A	74	ILE	0	-0.019	0.003	8.966	0.017	0.017	0.000	0.000	0.000	0.000
54	A	75	SER	0	0.047	-0.012	12.131	0.011	0.011	0.000	0.000	0.000	0.000
55	A	76	ARG	1	0.795	0.885	15.710	0.129	0.129	0.000	0.000	0.000	0.000
56	A	77	LEU	0	-0.008	0.008	18.109	0.010	0.010	0.000	0.000	0.000	0.000
57	A	78	GLY	0	0.058	0.023	21.233	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	79	ALA	0	-0.038	-0.017	23.525	0.013	0.013	0.000	0.000	0.000	0.000
59	A	80	ASP	-1	-0.786	-0.876	25.206	0.016	0.016	0.000	0.000	0.000	0.000
60	A	81	ALA	0	0.045	0.014	25.438	0.007	0.007	0.000	0.000	0.000	0.000
61	A	82	PHE	0	-0.014	-0.009	25.570	0.013	0.013	0.000	0.000	0.000	0.000
62	A	83	GLY	0	0.073	0.040	21.990	0.011	0.011	0.000	0.000	0.000	0.000
63	A	84	ASN	0	-0.078	-0.056	20.870	0.010	0.010	0.000	0.000	0.000	0.000
64	A	85	TYR	0	0.044	0.015	21.148	0.016	0.016	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.002	-0.002	18.937	0.025	0.025	0.000	0.000	0.000	0.000
66	A	87	LEU	0	0.004	-0.001	16.215	0.027	0.027	0.000	0.000	0.000	0.000
67	A	88	ASP	-1	-0.860	-0.912	16.588	0.215	0.215	0.000	0.000	0.000	0.000
68	A	89	VAL	0	-0.009	0.004	17.219	0.041	0.041	0.000	0.000	0.000	0.000
69	A	90	LEU	0	-0.005	0.004	12.288	0.055	0.055	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.852	0.915	12.852	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	92	GLY	0	-0.015	-0.001	14.340	0.085	0.085	0.000	0.000	0.000	0.000
72	A	93	GLU	-1	-0.835	-0.894	13.677	0.457	0.457	0.000	0.000	0.000	0.000
73	A	94	GLN	0	-0.075	-0.036	10.633	0.235	0.235	0.000	0.000	0.000	0.000
74	A	95	ILE	0	-0.043	-0.002	8.448	0.406	0.406	0.000	0.000	0.000	0.000
75	A	96	ILE	0	-0.004	0.005	3.417	-0.257	0.127	0.027	-0.101	-0.310	0.000
76	A	97	THR	0	-0.005	-0.034	7.454	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	98	ASP	-1	-0.894	-0.942	8.622	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	99	GLY	0	0.068	0.038	10.177	0.007	0.007	0.000	0.000	0.000	0.000
79	A	100	ILE	0	-0.079	-0.025	11.955	0.005	0.005	0.000	0.000	0.000	0.000
80	A	101	GLN	0	0.036	0.017	14.090	0.064	0.064	0.000	0.000	0.000	0.000
81	A	102	GLN	0	0.043	0.008	17.146	0.022	0.022	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.765	-0.860	20.519	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	104	LYS	1	0.814	0.877	21.859	0.049	0.049	0.000	0.000	0.000	0.000
84	A	105	GLU	-1	-0.920	-0.940	26.743	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	106	ARG	1	0.849	0.936	26.129	0.082	0.082	0.000	0.000	0.000	0.000
86	A	107	ARG	1	0.797	0.890	27.017	0.021	0.021	0.000	0.000	0.000	0.000
87	A	108	THR	0	-0.002	-0.040	22.745	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.040	-0.031	23.690	0.004	0.004	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.007	0.002	25.177	0.011	0.011	0.000	0.000	0.000	0.000
90	A	111	VAL	0	-0.008	0.000	26.243	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	112	TYR	0	-0.006	0.015	28.724	0.010	0.010	0.000	0.000	0.000	0.000
92	A	113	VAL	0	0.004	-0.003	29.121	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	114	SER	0	0.045	0.050	32.488	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	DLY	1	0.929	0.938	30.291	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	116	SER	0	0.007	0.007	33.717	0.003	0.003	0.000	0.000	0.000	0.000
96	A	117	THR	0	-0.012	-0.020	35.432	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	118	ARG	1	0.864	0.916	37.450	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	119	THR	0	0.012	0.021	38.809	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	120	PRO	0	-0.022	0.007	33.998	0.003	0.003	0.000	0.000	0.000	0.000
100	A	121	ASP	-1	-0.784	-0.894	35.348	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	122	TRP	0	0.011	-0.014	28.514	0.003	0.003	0.000	0.000	0.000	0.000
102	A	123	LEU	0	0.011	0.012	32.837	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	124	PRO	0	0.008	0.005	29.080	0.004	0.004	0.000	0.000	0.000	0.000
104	A	125	TYR	0	0.002	0.004	30.332	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	126	ARG	1	0.781	0.869	23.366	0.098	0.098	0.000	0.000	0.000	0.000
106	A	127	GLU	-1	-0.839	-0.930	26.567	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	128	ALA	0	-0.009	-0.001	23.320	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.723	-0.822	20.934	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	130	MET	0	-0.055	-0.013	21.708	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	131	TYR	0	-0.004	-0.025	23.533	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	132	LEU	0	-0.006	0.018	16.109	0.007	0.007	0.000	0.000	0.000	0.000
112	A	133	GLN	0	-0.056	-0.040	19.118	0.014	0.014	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.806	-0.881	17.980	-0.290	-0.290	0.000	0.000	0.000	0.000
114	A	135	ASP	-1	-0.837	-0.913	15.960	-0.265	-0.265	0.000	0.000	0.000	0.000
115	A	136	ASP	-1	-0.903	-0.951	11.312	-0.593	-0.593	0.000	0.000	0.000	0.000
116	A	137	ILE	0	0.003	-0.004	10.945	-0.130	-0.130	0.000	0.000	0.000	0.000
117	A	138	ILE	0	-0.005	0.014	8.386	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	139	PHE	0	0.007	-0.024	6.451	-0.398	-0.398	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.790	-0.899	6.743	-1.351	-1.351	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.021	0.005	7.670	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	142	ILE	0	-0.046	-0.029	2.637	-0.883	-0.200	0.572	-0.254	-1.001	-0.001
122	A	143	LYN	0	0.004	0.009	1.891	-4.425	-6.075	12.890	-4.955	-6.286	-0.026
123	A	144	ARG	1	0.848	0.907	3.578	2.610	2.787	0.021	0.031	-0.228	0.000
124	A	145	SER	0	-0.030	-0.025	5.056	0.876	0.876	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.777	0.911	4.262	0.132	0.163	-0.001	-0.033	0.003	0.000
126	A	147	VAL	0	-0.009	-0.011	7.413	0.301	0.301	0.000	0.000	0.000	0.000
127	A	148	PHE	0	0.041	0.018	8.068	-0.330	-0.330	0.000	0.000	0.000	0.000
128	A	149	HIS	0	0.036	0.024	10.529	0.111	0.111	0.000	0.000	0.000	0.000
129	A	150	LEU	0	0.035	0.027	12.881	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	151	SER	0	-0.034	-0.049	15.893	0.025	0.025	0.000	0.000	0.000	0.000
131	A	152	THR	0	0.057	-0.012	19.208	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	153	PHE	0	-0.012	-0.004	21.929	0.007	0.007	0.000	0.000	0.000	0.000
133	A	154	ILE	0	-0.006	0.012	18.382	0.010	0.010	0.000	0.000	0.000	0.000
134	A	155	LEU	0	0.029	0.022	20.704	0.004	0.004	0.000	0.000	0.000	0.000
135	A	156	SER	0	0.006	-0.009	23.309	0.008	0.008	0.000	0.000	0.000	0.000
136	A	157	ARG	1	0.863	0.912	25.542	0.088	0.088	0.000	0.000	0.000	0.000
137	A	158	LYN	0	0.056	0.039	25.582	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	159	PRO	0	-0.003	0.010	25.217	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	160	ALA	0	0.021	0.011	21.126	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	161	ARG	1	0.725	0.838	20.964	0.113	0.113	0.000	0.000	0.000	0.000
141	A	162	ASP	-1	-0.867	-0.934	22.040	-0.202	-0.202	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.044	-0.034	18.120	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.023	0.016	17.420	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	165	ILE	0	0.016	-0.003	17.807	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.792	0.895	19.163	0.247	0.247	0.000	0.000	0.000	0.000
146	A	167	ALA	0	0.035	0.021	14.032	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	168	PHE	0	-0.005	0.002	14.871	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.038	-0.041	16.359	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.010	0.014	12.395	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	171	ALA	0	0.031	0.003	12.180	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.865	0.925	13.161	0.339	0.339	0.000	0.000	0.000	0.000
152	A	173	GLU	-1	-0.923	-0.949	16.061	-0.494	-0.494	0.000	0.000	0.000	0.000
153	A	174	GLN	0	-0.078	-0.044	11.662	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	175	GLY	0	0.002	0.014	12.392	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	176	LYN	0	-0.097	-0.021	7.124	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.022	-0.003	11.135	0.143	0.143	0.000	0.000	0.000	0.000
157	A	178	VAL	0	-0.005	-0.010	12.160	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	179	CYS	0	-0.053	-0.004	14.056	0.106	0.106	0.000	0.000	0.000	0.000
159	A	180	PHE	0	0.019	-0.005	15.706	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.783	-0.875	18.333	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	182	PRO	0	-0.008	0.027	20.532	0.002	0.002	0.000	0.000	0.000	0.000
162	A	183	CYS	0	-0.058	-0.037	22.406	0.012	0.012	0.000	0.000	0.000	0.000
163	A	184	TYR	0	-0.070	-0.050	25.501	0.007	0.007	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.942	0.957	25.897	0.072	0.072	0.000	0.000	0.000	0.000
165	A	186	LYS	1	0.870	0.957	30.760	0.075	0.075	0.000	0.000	0.000	0.000
166	A	187	VAL	0	0.014	-0.002	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.049	-0.002	26.226	0.003	0.003	0.000	0.000	0.000	0.000
168	A	189	TRP	0	0.001	0.012	26.729	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	190	PRO	0	-0.030	-0.013	30.961	0.008	0.008	0.000	0.000	0.000	0.000
170	A	191	GLU	-1	-0.879	-0.953	34.148	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	192	GLY	0	-0.023	-0.011	37.265	0.000	0.000	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.804	-0.871	31.827	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.774	-0.897	32.420	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	195	GLY	0	-0.002	-0.014	29.799	0.005	0.005	0.000	0.000	0.000	0.000
175	A	196	ALA	0	0.013	0.011	29.277	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	197	GLY	0	0.088	0.029	30.068	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	198	VAL	0	-0.084	-0.040	26.099	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	199	VAL	0	0.013	0.006	25.416	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	200	GLU	-1	-0.887	-0.950	25.803	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	201	GLU	-1	-0.863	-0.891	25.858	-0.214	-0.214	0.000	0.000	0.000	0.000
181	A	202	ILE	0	-0.038	-0.025	20.764	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	203	ILE	0	0.008	-0.015	22.330	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	204	SER	0	-0.052	-0.039	23.856	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	205	ARG	1	0.732	0.854	21.304	0.240	0.240	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.007	0.015	19.142	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	207	ASP	-1	-0.847	-0.892	16.263	-0.457	-0.457	0.000	0.000	0.000	0.000
187	A	208	PHE	0	0.005	-0.021	16.077	0.038	0.038	0.000	0.000	0.000	0.000
188	A	209	VAL	0	0.012	0.007	19.137	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.870	0.939	18.976	0.117	0.117	0.000	0.000	0.000	0.000
190	A	211	PRO	0	-0.041	-0.006	22.751	0.007	0.007	0.000	0.000	0.000	0.000
191	A	212	SER	0	0.076	0.008	26.139	0.008	0.008	0.000	0.000	0.000	0.000
192	A	213	LEU	0	0.021	-0.010	28.364	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.933	-0.955	31.166	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	215	ASP	-1	-0.811	-0.877	27.032	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	216	ALA	0	-0.056	-0.028	29.552	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	217	ARG	1	0.903	0.962	31.576	0.041	0.041	0.000	0.000	0.000	0.000
197	A	218	HIS	0	-0.035	-0.025	31.783	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	219	LEU	0	-0.062	-0.006	28.817	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	220	PHE	0	-0.019	-0.015	30.963	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.055	0.047	35.446	0.004	0.004	0.000	0.000	0.000	0.000
201	A	222	PRO	0	-0.035	-0.028	37.427	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	223	DAS	-1	-0.890	-0.898	39.341	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	224	DSN	0	-0.061	-0.061	38.018	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	225	PRO	0	-0.072	-0.025	38.144	0.001	0.001	0.000	0.000	0.000	0.000
205	A	226	GLU	-1	-0.827	-0.935	35.140	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	227	ASN	0	0.013	-0.016	34.539	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	228	TYR	0	0.022	-0.001	32.341	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	229	VAL	0	0.031	0.017	30.192	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.829	0.896	31.206	0.084	0.084	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.947	0.973	27.545	0.104	0.104	0.000	0.000	0.000	0.000
211	A	232	TYR	0	-0.061	-0.023	26.837	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	233	LEU	0	-0.017	-0.019	29.663	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	234	GLU	-1	-0.847	-0.878	30.893	-0.101	-0.101	0.000	0.000	0.000	0.000
214	A	235	LEU	0	-0.039	-0.052	28.638	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	236	GLY	0	0.011	0.014	25.917	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	237	VAL	0	-0.048	-0.015	23.150	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.823	0.919	19.118	0.347	0.347	0.000	0.000	0.000	0.000
218	A	239	ALA	0	0.032	0.006	22.098	0.016	0.016	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.026	-0.003	22.899	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	241	ILE	0	-0.067	-0.037	21.789	0.013	0.013	0.000	0.000	0.000	0.000
221	A	242	LEU	0	0.022	0.016	25.307	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	243	THR	0	-0.011	-0.014	25.292	0.004	0.004	0.000	0.000	0.000	0.000
223	A	244	LEU	0	-0.005	-0.019	28.162	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	245	GLY	0	0.006	0.007	29.815	0.003	0.003	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.810	-0.897	30.835	0.014	0.014	0.000	0.000	0.000	0.000
226	A	247	GLU	-1	-0.883	-0.924	32.717	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	248	GLY	0	0.029	0.023	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.029	-0.013	25.435	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	250	ILE	0	0.002	0.001	28.699	0.003	0.003	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.016	-0.010	25.931	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.014	-0.041	26.738	0.007	0.007	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.851	-0.936	25.171	-0.129	-0.129	0.000	0.000	0.000	0.000
233	A	254	GLY	0	-0.023	-0.002	26.878	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	255	GLU	-1	-0.980	-0.971	29.697	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	256	GLU	-1	-0.811	-0.906	28.166	-0.061	-0.061	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.015	-0.007	30.680	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	258	ILE	0	-0.077	-0.035	28.358	0.008	0.008	0.000	0.000	0.000	0.000
238	A	259	ARG	1	0.836	0.918	30.241	0.017	0.017	0.000	0.000	0.000	0.000
239	A	260	ILE	0	-0.051	-0.010	27.016	0.003	0.003	0.000	0.000	0.000	0.000
240	A	261	PRO	0	0.015	0.025	30.188	0.004	0.004	0.000	0.000	0.000	0.000
241	A	262	ALA	0	-0.016	-0.025	32.662	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	263	PHE	0	-0.052	-0.027	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	264	SER	0	0.017	-0.030	36.042	0.001	0.001	0.000	0.000	0.000	0.000
244	A	265	GLU	-1	-0.940	-0.932	36.013	0.013	0.013	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.931	-0.957	33.978	0.034	0.034	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.053	-0.036	29.388	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	268	VAL	0	-0.039	-0.028	27.106	0.006	0.006	0.000	0.000	0.000	0.000
248	A	269	ASP	-1	-0.884	-0.949	26.380	0.004	0.004	0.000	0.000	0.000	0.000
249	A	270	VAL	0	0.021	0.015	27.367	0.000	0.000	0.000	0.000	0.000	0.000
250	A	271	THR	0	-0.061	-0.059	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	272	GLY	0	-0.033	-0.006	26.241	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	273	ALA	0	-0.009	-0.007	23.897	0.008	0.008	0.000	0.000	0.000	0.000
253	A	274	GLY	0	0.011	0.006	22.136	0.008	0.008	0.000	0.000	0.000	0.000
254	A	275	ASP	-1	-0.741	-0.853	18.011	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	276	ALA	0	0.015	0.024	17.268	0.008	0.008	0.000	0.000	0.000	0.000
256	A	277	PHE	0	0.055	0.022	18.149	0.009	0.009	0.000	0.000	0.000	0.000
257	A	278	TRP	0	-0.012	-0.036	15.624	0.008	0.008	0.000	0.000	0.000	0.000
258	A	279	SER	0	0.008	-0.019	13.837	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	280	GLY	0	0.020	0.005	14.116	0.027	0.027	0.000	0.000	0.000	0.000
260	A	281	PHE	0	-0.039	-0.010	16.043	0.000	0.000	0.000	0.000	0.000	0.000
261	A	282	ILE	0	0.010	0.001	10.333	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	283	CYS	0	-0.016	-0.012	11.167	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.050	0.028	12.169	0.040	0.040	0.000	0.000	0.000	0.000
264	A	285	LEU	0	-0.100	-0.052	7.377	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	286	LEU	0	-0.050	-0.028	9.421	0.002	0.002	0.000	0.000	0.000	0.000
266	A	287	ASP	-1	-0.861	-0.925	11.797	0.027	0.027	0.000	0.000	0.000	0.000
267	A	288	GLY	0	-0.024	-0.022	14.649	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	289	TYR	0	-0.002	-0.002	17.081	0.017	0.017	0.000	0.000	0.000	0.000
269	A	290	THR	0	0.070	0.031	18.760	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	291	VAL	0	0.046	0.026	20.708	0.010	0.010	0.000	0.000	0.000	0.000
271	A	292	LYS	1	0.844	0.945	15.169	0.144	0.144	0.000	0.000	0.000	0.000
272	A	293	ARG	1	0.833	0.900	19.598	0.087	0.087	0.000	0.000	0.000	0.000
273	A	294	SER	0	0.027	0.002	22.514	0.002	0.002	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.027	-0.003	17.388	0.013	0.013	0.000	0.000	0.000	0.000
275	A	296	LYN	0	-0.036	-0.006	19.492	0.024	0.024	0.000	0.000	0.000	0.000
276	A	297	LEU	0	0.009	0.011	20.669	0.012	0.012	0.000	0.000	0.000	0.000
277	A	298	GLY	0	-0.006	0.011	22.905	0.009	0.009	0.000	0.000	0.000	0.000
278	A	299	ASN	0	-0.031	-0.026	17.188	0.028	0.028	0.000	0.000	0.000	0.000
279	A	300	GLY	0	0.030	0.032	20.937	0.009	0.009	0.000	0.000	0.000	0.000
280	A	301	VAL	0	-0.056	-0.025	22.455	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	302	ALA	0	-0.022	-0.035	25.021	0.012	0.012	0.000	0.000	0.000	0.000
282	A	303	ALA	0	-0.035	-0.003	26.279	0.001	0.001	0.000	0.000	0.000	0.000
283	A	304	DPN	0	0.031	0.017	26.259	0.000	0.000	0.000	0.000	0.000	0.000
284	A	305	LYS	1	0.916	0.952	24.908	-0.179	-0.179	0.000	0.000	0.000	0.000
285	A	306	ILE	0	0.046	0.039	21.115	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LEU)