FMO DATABASE

FMODB ID: 1N36Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4771056.180165
FMO2-HF: Nuclear repulsion	4645821.620054
FMO2-HF: Total energy	-125234.560111
FMO2-MP2: Total energy	-125599.665459

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.
-6.69	-3.891	7.652	-3.334	-7.116	-0.001

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 : 0.021 / q_NPA : 0.004

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	0.065	0.033	3.869	-1.108	0.382	-0.014	-0.779	-0.697	0.003
4	A	4	ARG	1	0.913	0.950	6.943	0.235	0.235	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.004	-0.016	2.991	-0.266	0.286	0.133	-0.216	-0.469	0.000
6	A	6	LEU	0	0.030	0.024	4.730	0.032	0.229	-0.001	-0.017	-0.179	0.000
7	A	7	PHE	0	0.012	-0.019	5.881	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.066	-0.022	8.120	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.059	0.039	8.408	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.008	-0.011	9.369	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.859	0.912	11.314	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.945	-0.948	12.777	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.881	0.914	12.173	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.020	-0.009	15.254	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.005	0.033	17.564	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	-0.006	19.412	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.800	0.908	18.113	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.033	-0.024	23.160	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.057	0.057	21.554	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.861	0.927	24.546	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.019	-0.015	22.508	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.002	-0.008	26.181	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.006	-0.016	23.521	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.040	-0.008	29.045	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.778	-0.872	29.003	0.107	0.107	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.048	0.020	31.358	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.070	-0.027	33.548	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.733	-0.862	29.249	0.094	0.094	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.770	-0.877	29.991	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.737	0.850	25.851	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	0.006	26.288	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.018	0.026	27.024	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.856	0.909	25.100	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.044	-0.022	22.762	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.020	0.009	23.558	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.022	0.002	25.436	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.804	0.902	16.236	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.031	-0.020	19.449	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.800	0.898	22.346	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.050	-0.024	25.439	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.803	-0.860	17.013	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.015	-0.006	21.036	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.055	-0.037	17.191	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.000	-0.001	20.554	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.816	-0.901	23.522	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.026	-0.014	26.127	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.009	0.004	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.026	0.003	30.276	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.002	0.014	32.370	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.045	0.009	35.114	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.006	-0.013	38.117	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.055	0.024	39.716	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.940	-0.975	40.064	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.877	-0.935	40.359	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.036	-0.018	34.501	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.872	0.948	36.152	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.037	0.027	37.767	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.007	33.728	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.012	-0.007	31.324	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.061	0.044	33.860	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.953	36.308	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.057	-0.045	30.346	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.057	-0.030	31.794	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.048	-0.022	27.283	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.022	0.009	32.428	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.807	-0.933	34.217	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.071	-0.045	36.446	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.868	-0.938	34.051	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.048	-0.018	30.015	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.005	-0.003	32.696	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.038	-0.017	34.216	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.022	-0.011	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.008	-0.023	37.903	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.000	0.001	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.055	-0.028	40.888	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.889	-0.933	44.358	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.010	-0.015	40.390	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.017	0.007	43.773	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.759	-0.878	42.626	0.025	0.025	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.084	-0.031	42.453	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.843	-0.914	45.035	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.868	0.936	40.939	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.008	-0.009	38.559	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.837	0.921	42.670	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.902	-0.954	45.103	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.030	-0.020	41.137	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.022	0.003	40.165	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.066	-0.021	42.491	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.820	-0.910	43.807	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.063	-0.013	38.624	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.875	0.929	40.178	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.827	0.860	43.506	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.007	0.030	46.847	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.953	0.969	43.768	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.116	0.035	45.618	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.059	0.020	46.887	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.024	0.024	48.490	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.848	-0.933	49.633	0.031	0.031	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.923	-0.966	47.106	0.042	0.042	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.035	-0.016	44.742	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.800	-0.896	44.838	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.891	0.937	46.628	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.034	-0.020	41.496	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.037	-0.011	39.347	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.865	0.926	41.093	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.834	-0.929	37.218	0.073	0.073	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.045	0.016	35.016	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.054	0.040	32.121	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.028	-0.030	34.024	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.022	0.005	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.093	0.031	32.642	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.008	-0.006	31.093	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.044	-0.015	32.803	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.005	-0.002	33.488	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.025	-0.005	28.710	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.842	0.920	31.693	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.076	-0.036	34.009	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.003	-0.003	32.704	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.030	-0.001	33.334	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.010	-0.002	29.504	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.793	-0.889	25.622	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.045	0.013	24.838	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.078	-0.012	25.378	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.006	0.016	22.118	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.008	-0.014	24.896	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.098	0.061	26.080	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.087	-0.042	26.951	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.097	-0.062	28.159	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.053	-0.023	30.934	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.046	-0.042	30.684	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.070	0.006	27.142	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.035	-0.015	29.589	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.886	-0.924	32.645	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.019	0.007	27.627	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.016	-0.016	27.973	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.887	0.954	30.093	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.006	0.000	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.040	0.012	29.465	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.004	0.015	29.752	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.107	-0.037	32.766	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.035	0.008	34.983	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.028	0.016	29.372	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.906	0.966	31.733	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.043	0.009	28.796	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.912	0.965	22.432	-0.108	-0.108	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.023	-0.010	28.238	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.002	0.011	27.454	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.046	-0.007	23.961	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.046	-0.039	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.853	0.910	28.477	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.026	0.017	25.522	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.021	0.008	21.824	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.010	-0.013	20.692	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.005	0.012	14.341	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.028	0.004	14.915	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.004	0.023	7.687	0.068	0.068	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.052	-0.022	10.269	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.027	0.001	4.783	1.003	1.155	-0.001	-0.015	-0.135	0.000
159	A	159	ARG	1	0.898	0.941	6.141	-1.352	-1.352	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.795	-0.914	4.076	-0.141	0.163	-0.001	-0.051	-0.252	0.000
161	A	161	ASN	0	-0.059	-0.018	5.067	0.576	0.675	-0.001	-0.005	-0.093	0.000
162	A	162	THR	0	-0.019	-0.019	6.883	-0.268	-0.268	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.066	-0.014	3.350	-0.633	-0.138	0.032	-0.087	-0.440	0.000
164	A	164	GLU	-1	-0.755	-0.838	4.192	0.884	1.283	0.012	-0.054	-0.356	0.000
165	A	165	ARG	1	0.878	0.924	1.948	-5.084	-6.216	7.495	-2.098	-4.265	-0.004
166	A	166	TYR	0	-0.035	-0.039	5.410	-0.612	-0.511	-0.001	-0.007	-0.094	0.000
167	A	167	VAL	0	0.013	0.014	8.880	0.025	0.025	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.042	-0.029	11.919	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.001	0.106	15.501	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.723	-0.825	18.918	0.184	0.184	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.065	-0.004	19.569	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.044	-0.044	21.756	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.048	-0.017	23.894	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.031	-0.036	25.925	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.015	-0.007	27.812	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.843	-0.940	29.732	0.130	0.130	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.048	0.006	26.287	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.021	0.005	29.487	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.034	0.014	29.241	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.001	-0.022	28.560	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.728	-0.837	28.079	0.109	0.109	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.027	-0.012	24.090	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.051	0.029	23.828	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.761	-0.853	23.460	0.102	0.102	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.043	-0.030	21.115	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.004	0.023	19.437	0.028	0.028	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.033	0.012	18.559	0.013	0.013	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.068	-0.054	19.145	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.000	-0.021	14.853	0.022	0.022	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.012	0.014	14.206	0.048	0.048	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.836	-0.902	13.926	0.064	0.064	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.001	-0.025	14.351	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.032	-0.023	10.675	0.061	0.061	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.874	0.936	9.595	0.018	0.018	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.050	-0.008	10.471	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.083	-0.061	8.189	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.960	-0.986	4.925	0.013	0.155	-0.001	-0.005	-0.136	0.000
198	A	198	ILE	0	-0.053	-0.011	5.403	-0.348	-0.348	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.824	-0.908	6.781	-0.362	-0.362	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.059	-0.033	8.748	0.018	0.018	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.916	0.972	9.561	0.115	0.115	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.022	-0.030	12.973	0.080	0.080	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.059	0.040	15.572	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.053	-0.010	17.952	0.039	0.039	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	-0.001	18.400	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.007	0.002	22.250	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.048	-0.017	25.287	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.045	-0.062	27.621	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.025	-0.022	24.563	0.016	0.016	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.829	0.912	24.227	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.035	0.011	28.170	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.071	-0.029	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.004	0.005	31.697	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.939	0.954	33.128	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.021	0.002	34.470	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.080	0.045	34.777	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.029	0.004	31.280	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.034	-0.004	30.087	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.822	-0.901	30.350	0.074	0.074	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.759	0.874	28.778	-0.132	-0.132	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.008	0.002	25.066	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.809	0.903	26.752	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.826	-0.910	28.413	0.065	0.065	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.029	-0.005	26.162	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.007	0.007	22.966	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.913	-0.940	25.074	0.053	0.053	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.044	-0.029	27.464	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.059	-0.025	22.646	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.003	-0.018	23.533	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.040	-0.006	24.543	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.073	-0.051	25.159	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.044	-0.026	20.287	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.027	0.009	22.033	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.928	-0.946	19.256	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.082	-0.022	16.487	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.027	0.027	14.565	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.020	-0.028	16.144	0.041	0.041	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.750	-0.845	18.863	0.056	0.056	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.010	-0.020	20.828	0.024	0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.836	-0.897	23.659	0.083	0.083	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.064	0.036	19.412	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.029	0.043	22.522	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.016	-0.009	14.979	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.801	-0.885	18.810	0.187	0.187	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.029	0.025	19.570	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.008	-0.002	16.911	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.061	-0.024	11.688	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.035	-0.007	14.937	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.060	0.022	15.589	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.914	-0.957	18.289	0.101	0.101	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.049	-0.035	21.063	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.019	0.022	19.642	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.010	0.013	21.682	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.059	-0.029	23.533	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.766	0.837	24.731	-0.144	-0.144	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.037	-0.026	22.855	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.021	0.024	23.037	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.961	-0.981	23.787	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.011	-0.019	20.438	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.032	-0.022	18.169	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.074	-0.036	14.777	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.023	0.000	15.759	0.028	0.028	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.039	-0.024	16.594	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.058	-0.025	11.852	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.020	0.021	11.401	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.028	-0.026	7.846	0.158	0.158	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.034	-0.025	10.163	0.183	0.183	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.003	-0.006	11.837	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.086	-0.066	16.007	0.020	0.020	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.007	-0.017	17.342	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.005	0.007	21.915	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.739	-0.858	25.674	0.155	0.155	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.017	0.032	24.865	0.018	0.018	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.087	-0.039	25.596	0.011	0.011	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.018	-0.040	24.308	0.017	0.017	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.053	0.021	21.320	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.064	20.966	0.027	0.027	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.024	-0.017	22.466	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.056	0.023	20.829	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.035	0.013	16.742	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.886	0.957	17.418	-0.237	-0.237	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.004	0.012	19.612	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.050	0.018	14.787	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.031	-0.003	14.925	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.877	0.924	16.005	-0.299	-0.299	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.006	18.852	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.009	0.007	15.311	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.022	-0.008	13.690	0.059	0.059	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.012	0.015	8.889	0.043	0.043	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.913	-0.967	9.738	0.530	0.530	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.031	-0.040	11.187	0.120	0.120	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.073	-0.043	10.708	-0.111	-0.111	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.023	-0.001	13.836	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.010	0.001	17.127	0.024	0.024	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.004	0.026	14.364	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.036	-0.015	18.573	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.009	-0.001	18.043	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.005	0.005	21.349	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.019	0.002	24.162	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.065	-0.044	25.594	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.880	0.952	26.290	-0.066	-0.066	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.002	0.012	21.744	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.004	-0.013	23.909	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.038	-0.032	20.033	0.022	0.022	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.788	-0.885	23.298	0.140	0.140	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.046	-0.008	21.662	0.024	0.024	0.000	0.000	0.000	0.000
307	A	307	SER	0	0.001	-0.002	22.388	0.004	0.004	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.988	0.985	24.223	-0.201	-0.201	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.019	0.000	26.011	0.006	0.006	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.013	0.007	22.352	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.005	-0.030	20.287	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.064	0.011	22.342	0.006	0.006	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.816	-0.892	15.806	0.130	0.130	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.838	-0.893	17.657	0.242	0.242	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.017	0.007	18.600	0.016	0.016	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.054	-0.064	15.150	0.007	0.007	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.865	0.933	13.342	-0.240	-0.240	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.035	0.016	15.757	0.020	0.020	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.033	0.026	17.922	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.017	0.023	14.050	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	321	ILE	0	0.000	0.004	12.910	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.023	-0.031	15.785	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.006	0.001	18.821	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.005	-0.011	14.930	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.016	0.009	16.969	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.040	-0.022	18.962	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.005	0.008	18.857	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.916	-0.930	16.743	0.069	0.069	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.112	-0.057	20.726	-0.005	-0.005	0.000	0.000	0.000	0.000

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