FMO DATABASE

FMODB ID: K95G3

Calculation Name: 4OSE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OSE

Chain ID: A

ChEMBL ID:

UniProt ID: Q68WT4

Base Structure: X-ray

Registration Date: 2023-09-19

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4370274.065081
FMO2-HF: Nuclear repulsion	4256173.658922
FMO2-HF: Total energy	-114100.406159
FMO2-MP2: Total energy	-114435.229977

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.
-18.348	-8.191	12.194	-6.808	-15.542	-0.018

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 : -0.031 / q_NPA : -0.017

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	-0.001	-0.015	2.403	-2.502	-0.107	2.696	-1.370	-3.720	0.000
4	A	4	ASN	0	0.017	0.024	4.698	0.058	0.095	-0.001	-0.014	-0.021	0.000
5	A	5	SER	0	-0.041	-0.041	8.374	0.308	0.308	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.009	0.014	11.720	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.821	0.901	15.415	0.136	0.136	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.025	0.004	18.518	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.023	0.030	20.944	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.013	0.000	24.589	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.033	-0.061	23.045	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.053	0.026	28.704	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.045	-0.027	27.740	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.056	0.016	31.736	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.006	0.030	34.553	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.043	0.019	33.277	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.036	0.004	34.382	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.024	-0.027	29.913	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.063	0.042	29.475	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.038	-0.016	25.009	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.049	0.008	25.143	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.007	0.011	22.140	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.796	0.882	19.033	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.907	0.938	12.447	0.165	0.165	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.019	0.002	13.456	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.027	-0.014	9.523	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.045	-0.033	8.426	0.129	0.129	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.037	0.030	2.561	-0.929	-0.589	1.343	-0.329	-1.354	0.000
29	A	29	GLU	-1	-0.807	-0.881	4.179	0.291	0.477	-0.001	-0.025	-0.160	0.000
30	A	30	PHE	0	0.030	0.015	2.264	-4.178	-1.585	5.343	-2.508	-5.428	-0.018
31	A	31	GLY	0	0.068	0.043	4.659	-0.661	-0.624	-0.001	-0.006	-0.029	0.000
32	A	32	ASP	-1	-0.794	-0.874	7.917	0.228	0.228	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.039	0.000	9.385	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.840	0.894	11.512	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.027	-0.001	13.025	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.998	0.987	14.601	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.088	-0.028	15.902	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.037	0.019	12.807	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.008	-0.002	12.055	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.031	0.000	11.787	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.031	-0.006	10.092	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.028	0.015	11.888	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.033	0.026	12.178	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.090	0.026	14.455	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.004	-0.010	17.108	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.007	-0.002	18.348	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.776	0.864	12.111	-0.781	-0.781	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.031	-0.045	9.198	0.225	0.225	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.027	0.004	7.179	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.861	0.906	3.176	-8.996	-8.339	1.196	-0.590	-1.264	0.009
51	A	51	ASP	-1	-0.782	-0.844	6.933	0.940	0.940	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.006	-0.007	8.559	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.761	-0.843	3.964	4.798	6.308	0.117	-0.657	-0.971	-0.006
54	A	54	LYS	1	0.759	0.872	5.885	-0.803	-0.803	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.058	0.030	8.626	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.006	-0.009	6.379	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.909	0.950	3.742	-2.426	-2.099	0.001	-0.050	-0.278	0.000
58	A	58	GLU	-1	-0.760	-0.814	6.590	0.321	0.321	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.013	-0.012	10.259	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.069	-0.054	7.011	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.801	0.873	8.958	-0.307	-0.307	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.029	-0.011	11.586	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.049	-0.033	12.165	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.797	0.898	9.563	0.132	0.132	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.017	-0.006	7.585	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.002	-0.004	7.150	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.023	0.015	6.737	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.006	0.002	8.379	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.015	0.014	8.846	0.231	0.231	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.025	-0.022	11.920	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.013	-0.008	15.593	0.031	0.031	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.016	0.019	17.627	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.788	0.886	13.826	-0.246	-0.246	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.014	-0.040	8.912	0.055	0.055	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.827	-0.872	8.313	0.834	0.834	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.052	-0.033	11.200	-0.206	-0.206	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.772	-0.858	14.003	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.007	-0.019	17.514	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.047	-0.019	20.567	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.979	0.987	23.620	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LYS	1	1.004	1.000	26.792	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.051	0.040	26.912	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.062	0.019	27.240	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.016	0.008	25.863	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.001	-0.005	20.716	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.014	-0.007	24.461	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.109	0.021	23.359	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.012	0.005	24.989	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.000	-0.006	22.833	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.025	0.017	20.499	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.004	0.010	20.838	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.865	0.932	22.812	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.749	-0.846	18.928	0.029	0.029	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.004	-0.006	17.905	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.016	-0.005	19.284	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.023	-0.017	21.186	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.030	0.012	11.633	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.034	-0.006	16.970	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.925	0.967	18.584	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.903	0.944	17.624	0.135	0.135	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.023	0.022	12.218	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.030	-0.013	15.861	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.006	0.021	13.906	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.870	0.923	17.571	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.044	-0.024	19.626	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.019	0.039	16.422	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.002	-0.004	16.482	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.026	-0.022	16.448	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.023	0.003	13.148	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.000	0.005	15.099	0.027	0.027	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.043	0.027	15.434	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.001	-0.003	17.972	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.010	0.009	18.203	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.074	0.037	17.417	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.024	0.009	18.435	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.002	0.000	20.909	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.023	-0.007	19.143	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.049	0.035	21.072	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.018	-0.019	21.870	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.006	-0.014	25.366	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.025	0.000	21.339	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.059	0.022	25.002	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.079	-0.030	26.649	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.894	0.962	28.437	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.000	-0.008	26.168	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.847	0.911	27.650	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.068	0.037	27.770	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.049	-0.019	22.623	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.041	-0.028	20.476	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.968	0.992	20.359	-0.125	-0.125	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.057	-0.031	20.952	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.022	-0.002	20.818	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.018	0.011	17.854	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.030	-0.011	19.744	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.007	-0.030	17.248	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.685	-0.829	20.360	0.225	0.225	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.015	-0.009	22.126	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.003	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.028	-0.033	28.081	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.083	-0.046	30.969	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.009	0.005	27.421	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.832	-0.914	31.649	0.108	0.108	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.061	0.021	33.100	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.019	0.017	33.810	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.002	-0.008	30.566	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.016	0.003	27.837	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.010	0.019	29.718	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.905	0.967	28.470	-0.171	-0.171	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.021	-0.011	24.877	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.027	0.008	26.603	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.847	-0.915	28.214	0.121	0.121	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.008	0.011	25.712	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.027	0.014	23.705	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.856	0.914	24.963	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.855	0.921	27.570	-0.147	-0.147	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.039	-0.019	25.048	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.011	22.528	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.038	-0.018	22.315	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.007	0.000	19.491	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.771	-0.874	21.500	0.105	0.105	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.773	-0.864	19.485	0.169	0.169	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	0.000	13.421	0.034	0.034	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.022	0.019	17.017	0.045	0.045	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.007	-0.044	19.755	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.036	-0.016	17.234	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.830	0.902	16.637	-0.312	-0.312	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.794	-0.903	18.428	0.276	0.276	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.020	0.006	20.159	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.059	-0.043	14.809	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.781	0.873	19.470	-0.293	-0.293	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.003	0.013	21.626	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.080	-0.040	19.402	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.027	-0.012	16.493	0.025	0.025	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.071	0.049	21.255	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.013	-0.013	23.901	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.026	-0.006	16.717	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.012	-0.007	20.124	0.013	0.013	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.036	-0.003	14.922	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.830	0.899	19.022	-0.262	-0.262	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.007	0.014	16.149	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.778	-0.876	17.504	0.355	0.355	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.807	-0.907	14.447	0.368	0.368	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.816	-0.908	12.657	0.806	0.806	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.015	0.001	13.098	0.144	0.144	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.823	-0.877	13.410	0.454	0.454	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.078	-0.075	4.045	-0.406	0.011	0.033	-0.105	-0.345	0.000
187	A	187	LEU	0	-0.006	-0.013	9.293	0.331	0.331	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.001	-0.007	11.493	0.030	0.030	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.913	0.968	4.548	-1.311	-1.246	-0.001	-0.006	-0.058	0.000
190	A	190	TYR	0	-0.024	-0.007	2.492	-3.470	-1.877	1.469	-1.148	-1.914	-0.003
191	A	191	SER	0	-0.032	-0.030	8.925	-0.090	-0.090	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.028	-0.010	12.467	-0.130	-0.130	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.018	0.000	12.155	0.077	0.077	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.032	0.025	13.901	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.079	-0.059	16.261	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.039	0.005	19.361	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.043	0.023	22.304	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.020	0.002	20.781	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.827	0.911	21.488	-0.090	-0.090	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.031	0.018	14.163	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.886	0.935	17.485	-0.254	-0.254	0.000	0.000	0.000	0.000
202	A	202	MET	0	0.059	0.034	16.565	0.043	0.043	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	0.010	10.792	-0.179	-0.179	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.001	-0.010	14.334	0.054	0.054	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.736	-0.838	17.138	0.095	0.095	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.037	0.017	20.461	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.098	-0.064	23.553	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.014	-0.009	19.562	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.069	-0.023	23.804	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.932	0.989	26.093	-0.118	-0.118	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.006	0.014	33.869	0.005	0.005	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.907	-0.975	35.432	0.085	0.085	0.000	0.000	0.000	0.000
213	A	220	ASP	-1	-0.828	-0.919	34.570	0.098	0.098	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.001	0.008	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	222	LYS	1	0.857	0.920	32.836	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.019	0.006	28.268	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	224	TRP	0	0.057	0.020	32.436	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	SER	0	0.014	0.015	34.949	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.024	-0.014	28.707	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	227	TRP	0	0.040	-0.003	27.833	0.002	0.002	0.000	0.000	0.000	0.000
221	A	228	ASN	0	0.070	0.035	31.391	0.004	0.004	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.910	0.967	32.993	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	230	ILE	0	0.008	0.033	26.967	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.858	0.916	29.689	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	232	CYS	0	0.034	0.056	25.533	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.843	0.911	24.488	-0.137	-0.137	0.000	0.000	0.000	0.000
227	A	234	ILE	0	0.016	-0.005	25.047	0.007	0.007	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.012	0.020	21.532	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.033	-0.012	23.448	0.011	0.011	0.000	0.000	0.000	0.000
230	A	237	ILE	0	0.035	0.017	19.391	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	238	HIS	1	0.814	0.888	23.545	-0.164	-0.164	0.000	0.000	0.000	0.000
232	A	239	GLY	0	0.054	0.030	25.097	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	MET	0	-0.059	-0.022	25.637	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.905	0.959	27.923	-0.201	-0.201	0.000	0.000	0.000	0.000
235	A	242	SER	0	-0.038	-0.054	26.417	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	243	GLN	0	-0.041	-0.023	28.386	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	244	ILE	0	-0.018	0.000	25.861	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.024	0.004	26.368	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	246	THR	0	0.076	0.046	29.109	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.897	0.924	32.728	-0.127	-0.127	0.000	0.000	0.000	0.000
241	A	248	SER	0	0.054	0.021	34.330	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	249	THR	0	0.007	0.005	32.183	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	250	ILE	0	0.062	0.027	29.693	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	251	GLN	0	0.003	-0.001	33.093	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.869	0.939	36.523	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	253	MET	0	-0.014	0.022	28.837	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.883	0.950	31.170	-0.118	-0.118	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.904	0.971	35.731	-0.078	-0.078	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.037	-0.024	35.927	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	257	ASN	0	-0.026	-0.022	31.694	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	258	THR	0	0.025	0.030	32.529	0.001	0.001	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.042	-0.036	28.348	0.003	0.003	0.000	0.000	0.000	0.000
253	A	260	ASP	-1	-0.768	-0.860	26.835	0.124	0.124	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.069	-0.051	27.586	0.004	0.004	0.000	0.000	0.000	0.000
255	A	262	TYR	0	0.065	0.040	21.097	0.001	0.001	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.789	-0.897	25.660	0.148	0.148	0.000	0.000	0.000	0.000
257	A	264	ILE	0	0.059	0.041	21.388	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.915	0.935	25.662	-0.143	-0.143	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.016	-0.029	21.298	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	267	ALA	0	0.021	0.029	22.950	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.030	-0.028	24.267	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	269	HIS	0	-0.056	-0.027	23.138	0.025	0.025	0.000	0.000	0.000	0.000
263	A	270	ALA	0	0.001	-0.014	19.561	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	PRO	0	-0.013	-0.009	19.551	0.026	0.026	0.000	0.000	0.000	0.000
265	A	272	SER	0	0.052	0.029	15.831	0.023	0.023	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.054	-0.029	13.668	0.061	0.061	0.000	0.000	0.000	0.000
267	A	274	MET	0	-0.041	-0.012	10.356	0.062	0.062	0.000	0.000	0.000	0.000
268	A	275	ASN	0	0.019	0.001	13.888	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.770	-0.896	14.764	0.393	0.393	0.000	0.000	0.000	0.000
270	A	277	GLU	-1	-0.820	-0.901	16.826	0.205	0.205	0.000	0.000	0.000	0.000
271	A	278	GLU	-1	-0.791	-0.855	17.620	0.352	0.352	0.000	0.000	0.000	0.000
272	A	279	ILE	0	-0.022	-0.008	12.366	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	280	TYR	0	0.018	-0.017	14.673	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	281	TYR	0	-0.032	-0.001	18.421	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	282	ILE	0	0.004	-0.006	16.531	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.788	-0.876	14.994	0.275	0.275	0.000	0.000	0.000	0.000
277	A	284	SER	0	0.005	0.007	17.871	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	285	TRP	0	-0.042	-0.050	20.821	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.049	-0.034	16.459	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.898	0.950	18.098	-0.198	-0.198	0.000	0.000	0.000	0.000
281	A	288	GLN	0	0.009	0.031	22.286	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.880	0.938	24.324	-0.122	-0.122	0.000	0.000	0.000	0.000
283	A	290	SER	0	0.066	0.053	23.150	0.007	0.007	0.000	0.000	0.000	0.000

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