FMO DATABASE

FMODB ID: 1N5QZ

Calculation Name: 2OHG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OHG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A1B7

Base Structure: X-ray

Registration Date: 2023-09-22

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	264
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3525892.244092
FMO2-HF: Nuclear repulsion	3424123.072099
FMO2-HF: Total energy	-101769.171993
FMO2-MP2: Total energy	-102065.455999

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.
-5.56	0.95	7.67	-4.363	-9.817	-0.032

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 : -0.017 / q_NPA : -0.005

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	THR	0	-0.057	-0.043	3.815	0.270	2.230	-0.013	-0.879	-1.068	0.005
4	A	4	ARG	1	0.844	0.918	5.192	2.832	2.985	-0.001	-0.009	-0.142	0.000
5	A	5	PRO	0	-0.006	0.001	8.101	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.012	0.002	9.584	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.021	0.000	12.530	0.095	0.095	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.034	-0.027	15.257	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.035	0.028	19.299	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.806	-0.928	22.797	-0.253	-0.253	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.005	-0.028	25.991	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.047	0.014	28.187	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.060	0.038	27.268	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.049	0.020	26.906	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.025	-0.012	23.992	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.008	0.008	22.335	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.045	-0.041	22.489	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.010	18.946	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.024	0.030	17.707	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.047	-0.014	17.877	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.839	-0.905	18.468	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.045	0.015	12.053	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.019	-0.002	14.036	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.782	0.884	14.745	0.235	0.235	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.072	-0.052	14.252	0.047	0.047	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.052	-0.023	8.799	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.015	0.006	10.947	-0.098	-0.098	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.058	-0.025	5.625	0.402	0.402	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.732	-0.846	5.948	-2.845	-2.845	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.842	0.913	8.558	1.334	1.334	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.004	0.006	10.716	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.020	0.018	14.047	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.031	-0.028	16.689	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.020	0.013	20.039	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.016	0.008	23.220	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.760	-0.858	26.471	-0.221	-0.221	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.050	0.010	29.593	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.001	0.021	32.386	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.707	0.801	31.133	0.237	0.237	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.001	0.019	34.013	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.016	-0.024	34.509	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.050	-0.004	30.292	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.045	-0.023	35.158	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.016	-0.018	37.147	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.887	0.971	36.154	0.170	0.170	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.033	0.006	39.552	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.009	0.990	36.968	0.141	0.141	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.988	0.987	36.072	0.140	0.140	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.091	0.055	36.066	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.009	0.016	32.484	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.810	0.898	31.573	0.192	0.192	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.934	-0.952	30.968	-0.214	-0.214	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.001	-0.016	31.123	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.015	-0.021	26.633	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.024	-0.001	24.671	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.810	-0.871	26.433	-0.259	-0.259	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.020	24.877	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.012	-0.015	21.812	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.015	-0.005	21.712	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.002	0.014	21.875	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.016	0.006	17.970	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.027	0.018	17.889	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.089	-0.033	17.941	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.019	-0.021	16.691	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.069	-0.037	11.527	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.007	0.005	12.527	-0.193	-0.193	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.753	0.865	5.634	3.250	3.250	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.002	-0.004	11.545	0.077	0.077	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.002	0.021	13.919	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.015	-0.019	16.253	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.012	-0.031	18.967	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.003	-0.011	22.821	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	CYM	-1	-0.832	-0.765	24.406	-0.204	-0.204	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.017	-0.026	27.930	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.019	-0.021	29.825	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.075	-0.018	27.839	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.079	-0.072	26.189	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.056	-0.043	28.102	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.103	-0.036	31.354	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.030	0.009	28.719	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.036	0.009	21.857	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.897	-0.967	25.421	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.817	-0.874	26.997	-0.235	-0.235	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.022	0.003	22.835	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.895	0.951	20.691	0.333	0.333	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.044	-0.018	22.581	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.029	-0.008	24.622	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.050	-0.023	19.307	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.860	-0.913	16.822	-0.505	-0.505	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.096	-0.032	13.554	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.016	0.002	12.822	0.102	0.102	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.038	0.023	16.033	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.071	-0.039	15.808	0.061	0.061	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.084	0.059	19.883	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.052	0.002	21.819	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.004	-0.005	23.532	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.007	0.011	24.067	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.058	0.029	21.144	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.040	0.026	23.712	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.036	-0.027	26.592	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.011	-0.006	25.045	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.022	0.020	25.045	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.002	-0.009	26.866	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.061	-0.021	30.089	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.916	0.956	24.377	0.142	0.142	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.024	-0.012	29.310	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.091	-0.041	31.045	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.012	-0.001	34.668	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.891	0.929	37.199	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.044	0.042	37.960	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.041	-0.007	38.996	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.071	0.040	34.354	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.012	0.005	36.894	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.051	-0.015	33.619	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.035	0.029	34.939	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.024	-0.006	34.531	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.032	0.015	34.203	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.051	0.025	36.640	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.063	0.037	36.583	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.040	0.027	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.005	-0.011	35.491	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.019	0.003	38.323	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.020	35.495	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.799	-0.904	37.567	-0.112	-0.112	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.018	0.003	30.364	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.038	-0.007	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.879	0.956	33.133	0.101	0.101	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.849	0.914	35.230	0.131	0.131	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.911	0.956	29.399	0.197	0.197	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.036	0.012	32.249	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.024	-0.026	33.356	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.005	0.014	32.196	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.043	-0.018	28.676	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.020	-0.002	32.977	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.016	0.016	35.356	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.012	-0.003	38.648	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.040	-0.011	34.825	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.046	-0.018	38.887	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.000	0.000	36.724	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.890	0.957	39.416	0.071	0.071	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.010	-0.011	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.025	-0.010	39.196	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.011	0.010	39.273	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.002	0.002	38.440	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.023	0.002	39.120	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.987	0.988	40.567	0.074	0.074	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.012	-0.005	36.131	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.031	0.022	33.949	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.038	0.011	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.014	0.010	37.873	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.038	-0.025	32.002	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.895	-0.940	33.036	-0.159	-0.159	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.006	0.008	35.086	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.062	-0.029	34.209	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.767	-0.871	36.492	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.051	0.002	32.648	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	CYS	0	0.002	-0.002	37.300	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.024	-0.015	39.670	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.034	-0.045	43.021	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.053	0.037	45.513	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.047	0.034	40.519	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.872	0.931	41.519	0.052	0.052	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.848	0.919	43.157	0.053	0.053	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.041	0.016	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.002	0.014	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.001	-0.005	41.910	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.822	-0.904	44.668	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.100	-0.072	42.218	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.029	-0.001	38.836	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.045	0.036	42.819	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.056	-0.029	45.081	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.020	-0.020	39.807	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.046	0.039	43.711	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.019	-0.008	44.288	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.880	0.933	44.465	0.054	0.054	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.033	-0.017	38.263	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.754	-0.843	36.914	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.031	0.015	32.863	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.015	-0.001	34.409	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.003	-0.017	29.678	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.009	-0.010	29.639	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.014	0.021	29.844	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.069	-0.043	30.596	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.083	0.042	25.380	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.063	0.021	27.756	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.014	-0.017	30.417	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.010	0.018	26.495	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.014	0.012	27.962	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.029	-0.016	30.836	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.934	0.988	26.957	0.127	0.127	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.032	0.023	31.923	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.037	0.016	34.682	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.012	0.003	34.125	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.054	-0.041	33.845	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.045	-0.032	36.455	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.045	-0.019	39.585	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.057	-0.017	38.303	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.056	0.049	40.505	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.027	-0.035	37.920	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.004	0.002	37.913	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.062	-0.012	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.967	0.985	27.457	0.100	0.100	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.016	0.009	31.247	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.050	-0.022	27.324	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.848	-0.937	25.355	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.048	0.012	24.526	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.054	0.039	22.225	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.033	0.012	20.423	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.891	-0.942	19.758	-0.192	-0.192	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.055	-0.026	19.537	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.016	0.014	14.893	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.772	0.874	14.867	0.188	0.188	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.838	-0.925	15.007	-0.316	-0.316	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.021	0.006	11.400	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.017	0.017	10.521	-0.140	-0.140	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.012	-0.003	10.070	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.022	-0.014	11.873	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.006	0.002	6.961	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.038	-0.026	6.733	-0.143	-0.143	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.060	-0.009	8.197	0.129	0.129	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.051	-0.043	10.690	0.114	0.114	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.933	-0.940	5.972	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.005	0.002	5.518	-0.288	-0.288	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.008	-0.001	2.594	-0.510	0.042	0.933	-0.351	-1.134	0.001
225	A	225	GLY	0	0.046	0.029	2.590	-6.131	-3.504	2.120	-2.058	-2.689	-0.029
226	A	226	ASN	0	-0.057	-0.049	2.171	-1.809	-0.414	4.571	-1.972	-3.994	-0.009
227	A	227	TYR	0	0.048	0.019	3.013	0.214	-0.083	0.061	0.912	-0.677	0.000
228	A	228	HIS	0	0.018	0.006	4.887	-0.573	-0.453	-0.001	-0.006	-0.113	0.000
229	A	229	GLN	0	0.003	0.034	6.483	0.077	0.077	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.892	0.925	8.223	-0.088	-0.088	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.071	0.039	9.979	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.130	-0.067	10.999	0.014	0.014	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.784	-0.874	12.499	-0.675	-0.675	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.007	0.015	13.034	-0.137	-0.137	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.855	0.922	15.249	0.643	0.643	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.005	-0.001	18.315	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.029	0.019	19.394	0.015	0.015	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.017	0.005	24.180	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.002	-0.010	27.611	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.044	-0.038	30.496	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.011	0.014	32.191	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.067	0.036	29.872	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.857	-0.938	30.606	-0.155	-0.155	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.032	-0.010	32.359	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.001	0.016	24.642	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.046	0.009	27.449	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.950	-0.933	28.467	-0.118	-0.118	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.002	-0.003	29.177	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.005	0.001	24.877	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.037	-0.051	25.803	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.059	-0.013	27.286	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.001	-0.010	25.956	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.016	-0.020	20.489	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.841	0.927	23.052	0.154	0.154	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.030	-0.014	19.932	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.928	0.975	24.936	0.113	0.113	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.006	0.009	21.815	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.009	-0.010	22.879	0.013	0.013	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.019	-0.004	23.228	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.894	-0.944	23.726	-0.303	-0.303	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.021	-0.017	26.160	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.006	0.000	25.550	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.008	-0.001	28.880	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.040	-0.014	26.817	0.000	0.000	0.000	0.000	0.000	0.000

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