FMO DATABASE

FMODB ID: VQ6K1

Calculation Name: 1R5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q99ZQ5

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	OptH
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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4770993.430715
FMO2-HF: Nuclear repulsion	4645761.965754
FMO2-HF: Total energy	-125231.464961
FMO2-MP2: Total energy	-125596.854187

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:1:MET)

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

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.
-7.681	-3.77	6.08	-2.818	-7.174	0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.010

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	3	ILE	0	0.057	0.037	3.806	-0.580	0.699	-0.019	-0.587	-0.674	0.003
4	A	4	ARG	1	0.928	0.950	6.980	0.294	0.294	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.008	0.002	3.657	0.054	0.350	0.007	-0.069	-0.233	0.000
6	A	6	LEU	0	0.033	0.022	4.970	0.224	0.224	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.007	-0.028	6.084	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.063	-0.023	8.779	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.066	0.041	8.667	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.018	-0.019	9.615	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.911	0.955	11.833	-0.106	-0.106	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.957	-0.959	13.020	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.891	0.941	12.099	-0.246	-0.246	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.017	-0.005	15.528	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.003	0.033	17.839	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.024	-0.007	19.673	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.889	0.934	20.498	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.051	-0.026	23.429	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.082	0.073	21.819	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.893	0.942	24.759	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.011	-0.007	22.627	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.017	-0.015	26.421	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.005	-0.017	23.758	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.036	-0.015	29.245	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.792	-0.893	29.000	0.126	0.126	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.030	0.010	31.516	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.048	-0.021	33.714	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.754	-0.894	28.849	0.107	0.107	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.855	-0.942	30.406	0.073	0.073	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.751	0.881	25.924	-0.129	-0.129	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.035	0.012	26.462	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.022	0.030	27.174	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.933	0.964	25.252	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.039	-0.021	22.977	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.021	0.011	23.901	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	0.000	25.796	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.860	0.943	16.875	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.019	-0.017	19.778	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.891	0.963	22.764	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.075	-0.038	26.028	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.869	-0.923	17.805	0.050	0.050	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.022	-0.010	21.802	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.046	-0.036	17.768	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.003	-0.003	20.682	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.886	-0.953	23.756	0.050	0.050	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.039	-0.017	26.276	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.001	0.006	28.214	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.008	0.009	30.353	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.003	0.017	32.570	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.035	0.004	35.312	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.014	-0.020	38.302	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.051	0.022	39.905	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.958	-0.987	40.262	0.035	0.035	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.896	-0.939	40.412	0.049	0.049	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.005	0.009	34.632	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.855	0.936	36.475	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.056	0.035	38.270	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.051	-0.014	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.007	-0.002	31.933	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.040	0.039	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.864	0.955	36.459	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.057	-0.041	30.679	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.060	-0.031	32.232	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.038	-0.019	27.770	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.000	-0.002	33.015	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.798	-0.930	34.821	0.039	0.039	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.075	-0.048	37.099	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.891	-0.956	34.041	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.007	0.009	30.128	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.004	0.000	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.035	-0.009	34.433	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.018	-0.009	35.696	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.045	0.013	38.111	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.001	-0.007	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.043	-0.021	41.101	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.947	-0.971	44.540	0.039	0.039	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.054	0.025	40.161	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.003	-0.002	44.047	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.853	-0.940	43.117	0.040	0.040	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.074	-0.040	43.372	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.882	-0.938	45.277	0.040	0.040	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.943	0.985	40.657	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.018	-0.012	38.848	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.848	0.936	42.861	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.898	-0.954	45.321	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.000	-0.006	41.221	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.004	0.001	39.517	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.062	-0.008	42.430	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.960	-0.984	43.576	0.051	0.051	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.017	0.002	38.341	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.824	0.902	39.513	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.964	0.959	41.627	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.005	0.023	46.467	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.939	0.955	42.124	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.112	0.026	45.424	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.061	0.025	46.506	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.051	0.019	48.354	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.896	-0.956	49.677	0.040	0.040	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.899	-0.945	46.956	0.053	0.053	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.046	-0.031	44.718	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.864	-0.951	44.960	0.048	0.048	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.971	46.653	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.051	-0.034	41.206	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.047	-0.014	39.681	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.920	0.982	41.314	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.845	-0.937	37.181	0.090	0.090	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.056	0.017	35.136	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.064	0.046	32.061	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.061	-0.037	34.198	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.007	0.013	36.180	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.086	0.026	32.867	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.011	0.003	31.667	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.044	-0.020	32.945	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.018	-0.010	33.684	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.014	0.016	29.111	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.884	0.952	31.954	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.080	-0.040	34.159	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.018	-0.013	32.983	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.032	-0.004	33.612	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.007	-0.009	29.728	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.799	-0.886	25.811	0.092	0.092	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.030	0.005	25.096	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.081	-0.013	25.669	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.005	0.014	22.335	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.021	-0.015	25.101	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.112	0.059	25.961	0.017	0.017	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.109	-0.045	26.751	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.099	-0.065	27.800	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.021	-0.002	30.498	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.009	0.004	30.178	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.085	0.034	26.302	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.052	-0.025	29.093	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.921	-0.967	32.295	0.105	0.105	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.023	0.014	27.642	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.013	-0.010	27.548	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.938	0.980	29.725	-0.103	-0.103	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.003	-0.002	32.979	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.062	0.018	29.102	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.001	0.016	29.319	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.127	-0.053	32.387	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.030	0.005	34.726	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.049	-0.007	29.222	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.886	0.954	31.342	-0.084	-0.084	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.048	0.022	28.472	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.923	0.964	22.029	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.002	-0.022	28.102	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.001	0.008	27.334	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.030	-0.002	24.083	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.067	-0.028	27.785	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.895	0.940	28.287	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.035	0.017	24.458	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.024	-0.003	21.611	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.014	-0.005	20.331	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.001	0.015	13.984	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.010	0.000	14.363	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.002	0.022	7.308	0.068	0.068	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.048	-0.025	10.008	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.029	-0.001	4.245	0.956	1.210	-0.001	-0.042	-0.211	0.000
159	A	159	ARG	1	0.908	0.959	5.701	-1.352	-1.352	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.839	-0.945	3.418	-0.588	-0.039	0.011	-0.138	-0.422	0.000
161	A	161	ASN	0	-0.057	-0.021	4.188	0.327	0.524	0.000	-0.028	-0.168	0.000
162	A	162	THR	0	-0.010	-0.009	6.586	-0.338	-0.338	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.074	-0.022	2.883	-1.514	-0.697	0.126	-0.287	-0.657	0.001
164	A	164	GLU	-1	-0.802	-0.885	3.759	-0.006	0.389	0.005	-0.012	-0.389	0.000
165	A	165	ARG	1	0.876	0.937	2.508	-5.485	-5.479	5.952	-1.645	-4.313	-0.001
166	A	166	TYR	0	0.001	0.003	5.196	-0.666	-0.548	-0.001	-0.010	-0.107	0.000
167	A	167	VAL	0	0.006	0.031	8.629	0.038	0.038	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.043	-0.037	11.610	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.009	0.122	15.211	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.730	-0.843	18.615	0.215	0.215	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.065	-0.014	18.864	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.058	-0.062	21.453	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.037	-0.011	23.782	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.006	-0.011	25.796	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.023	-0.007	27.500	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.886	-0.963	29.440	0.142	0.142	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.022	0.005	26.028	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.020	0.031	29.181	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.054	0.020	29.153	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.048	-0.004	28.471	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.839	-0.926	27.978	0.135	0.135	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.010	-0.003	23.921	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.048	0.027	23.731	0.018	0.018	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.785	-0.893	23.361	0.136	0.136	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.033	-0.025	20.987	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.001	0.004	19.338	0.035	0.035	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.024	0.010	18.456	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.051	-0.050	19.033	0.014	0.014	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.020	0.004	14.920	0.034	0.034	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.016	0.005	14.097	0.063	0.063	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.883	-0.943	13.811	0.178	0.178	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.028	-0.050	13.785	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.039	-0.032	10.452	0.079	0.079	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.970	1.004	9.461	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.037	0.001	10.339	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.095	-0.067	7.767	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.950	-0.979	5.345	0.836	0.836	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.070	-0.017	5.288	-0.342	-0.342	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.881	-0.948	6.680	-0.262	-0.262	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.111	-0.057	8.682	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.976	1.014	9.846	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.015	-0.022	12.935	0.078	0.078	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.058	0.037	15.514	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.051	-0.009	17.907	0.044	0.044	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.007	18.325	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.016	0.004	22.163	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.071	-0.024	25.144	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.086	-0.103	27.571	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.035	-0.010	24.532	0.018	0.018	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.872	0.939	24.478	-0.093	-0.093	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.036	0.017	28.160	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.083	-0.035	29.764	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.010	0.009	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.940	0.955	33.109	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.020	0.001	34.405	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.083	0.051	34.727	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.048	0.010	31.091	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.046	-0.009	30.213	0.009	0.009	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.863	-0.944	30.300	0.082	0.082	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.825	0.933	28.845	-0.144	-0.144	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.008	0.008	24.998	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.962	1.005	26.692	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.949	-0.984	28.358	0.081	0.081	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.010	0.006	26.035	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.009	0.012	23.263	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.928	-0.946	25.014	0.068	0.068	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.048	-0.032	27.400	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.070	-0.029	22.605	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.004	-0.015	23.471	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.039	-0.007	24.482	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.060	-0.048	24.970	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.051	-0.022	19.965	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.030	0.005	21.964	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.910	-0.940	19.070	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.109	-0.033	16.441	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.027	0.030	14.532	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.006	-0.029	16.100	0.044	0.044	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.767	-0.845	18.816	0.063	0.063	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.009	-0.030	20.797	0.026	0.026	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.885	23.620	0.085	0.085	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.055	0.028	19.451	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.046	0.047	22.493	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.027	-0.001	14.921	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.827	-0.910	18.744	0.177	0.177	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.025	0.011	19.435	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.002	-0.007	16.853	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.062	-0.021	11.699	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.040	-0.003	14.657	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.040	0.006	15.209	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.907	-0.956	17.977	0.032	0.032	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.055	-0.035	20.845	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.036	0.029	19.698	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.008	0.013	21.656	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.035	-0.020	23.428	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.789	0.880	24.878	-0.121	-0.121	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.035	-0.025	22.861	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.002	0.016	23.064	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.948	-0.974	23.907	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.018	-0.041	20.597	0.009	0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.029	-0.019	18.126	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.069	-0.030	15.102	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.022	0.000	15.770	0.024	0.024	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.044	-0.025	16.607	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.047	-0.028	11.855	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.029	0.025	11.414	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.014	-0.001	7.485	0.130	0.130	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.032	-0.047	10.120	0.240	0.240	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.013	-0.008	11.559	-0.106	-0.106	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.118	-0.055	15.786	0.024	0.024	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.026	-0.045	17.122	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.033	-0.004	21.664	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.781	-0.901	25.416	0.165	0.165	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.022	0.036	24.494	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.069	-0.024	25.328	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.011	-0.026	23.995	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.066	0.028	21.068	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.045	-0.040	20.715	0.027	0.027	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.012	-0.009	21.918	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.043	0.013	20.588	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.057	0.021	16.196	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.884	0.955	16.898	-0.257	-0.257	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.006	0.014	19.136	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.048	0.017	14.260	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.018	-0.001	14.463	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.860	0.917	15.540	-0.295	-0.295	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.006	18.442	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.009	0.005	14.934	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.036	-0.023	13.370	0.045	0.045	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.010	0.018	8.507	0.041	0.041	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.904	-0.966	8.975	0.559	0.559	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.032	-0.036	10.671	0.139	0.139	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.080	-0.046	10.498	-0.120	-0.120	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.033	-0.001	13.314	0.010	0.010	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.024	-0.007	16.628	0.031	0.031	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.039	0.044	13.958	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.043	-0.021	18.207	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.001	0.021	17.733	0.024	0.024	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.027	-0.009	20.973	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.027	0.007	23.889	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.063	-0.039	25.356	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.901	0.961	26.317	-0.101	-0.101	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.006	0.014	21.780	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.010	-0.005	23.896	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.037	-0.030	20.047	0.025	0.025	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.813	-0.926	23.064	0.166	0.166	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.040	-0.003	21.438	0.027	0.027	0.000	0.000	0.000	0.000
307	A	307	SER	0	0.008	0.001	21.785	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.967	0.984	23.646	-0.225	-0.225	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.027	-0.011	25.540	0.004	0.004	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.033	0.015	21.848	0.017	0.017	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.010	0.011	19.794	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.071	0.011	22.114	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.892	-0.954	15.839	0.162	0.162	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.864	-0.933	17.473	0.277	0.277	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.002	-0.008	18.597	0.023	0.023	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.054	-0.033	15.658	0.012	0.012	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.923	0.966	12.435	-0.300	-0.300	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.044	0.018	15.950	0.032	0.032	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.025	0.016	18.107	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.016	0.023	14.243	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	321	ILE	0	0.003	0.003	12.963	0.010	0.010	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.014	-0.015	16.024	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.002	-0.001	19.051	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.007	-0.011	15.256	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.005	-0.003	17.248	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.040	-0.022	19.176	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.012	-0.003	19.113	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.958	-0.963	17.506	0.150	0.150	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.128	-0.064	20.591	-0.013	-0.013	0.000	0.000	0.000	0.000

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