FMO DATABASE

FMODB ID: 164JZ

Calculation Name: 2NN6-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: E

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-26

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3628237.641356
FMO2-HF: Nuclear repulsion	3518009.588781
FMO2-HF: Total energy	-110228.052575
FMO2-MP2: Total energy	-110543.711006

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(E:5:THR)

Summations of interaction energy for fragment #1(E:5:THR)

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.
-2.671	-0.502	-0.032	-0.965	-1.171	0

Interaction energy analysis for fragmet #1(E:5:THR)

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 : -0.003

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].
3	E	7	SER	0	-0.002	0.035	3.801	0.156	2.232	-0.030	-0.956	-1.090
4	E	8	GLU	-1	-0.904	-1.012	5.549	0.630	0.673	-0.001	-0.004	-0.038
5	E	9	ALA	0	0.007	-0.001	9.338	-0.393	-0.393	0.000	0.000	0.000
6	E	10	GLU	-1	-0.857	-0.943	4.697	2.203	2.253	-0.001	-0.005	-0.043
7	E	11	LYS	1	0.915	0.958	8.918	-1.096	-1.096	0.000	0.000	0.000
8	E	12	VAL	0	-0.050	-0.010	9.787	-0.165	-0.165	0.000	0.000	0.000
9	E	13	TYR	0	-0.016	-0.005	12.387	-0.057	-0.057	0.000	0.000	0.000
10	E	14	ILE	0	0.009	0.021	7.618	-0.028	-0.028	0.000	0.000	0.000
11	E	15	VAL	0	0.017	-0.012	12.015	-0.061	-0.061	0.000	0.000	0.000
12	E	16	HIS	0	-0.011	-0.003	14.763	0.011	0.011	0.000	0.000	0.000
13	E	17	GLY	0	0.035	0.018	15.978	-0.014	-0.014	0.000	0.000	0.000
14	E	18	VAL	0	0.033	0.015	14.471	-0.020	-0.020	0.000	0.000	0.000
15	E	19	GLN	0	-0.060	-0.080	17.300	0.007	0.007	0.000	0.000	0.000
16	E	20	GLU	-1	-0.999	-1.006	19.847	-0.021	-0.021	0.000	0.000	0.000
17	E	21	ASP	-1	-0.925	-0.947	20.931	-0.158	-0.158	0.000	0.000	0.000
18	E	22	LEU	0	-0.050	-0.023	18.830	0.004	0.004	0.000	0.000	0.000
19	E	23	ARG	1	0.737	0.914	15.031	0.461	0.461	0.000	0.000	0.000
20	E	24	VAL	0	-0.020	-0.018	11.261	-0.015	-0.015	0.000	0.000	0.000
21	E	25	ASP	-1	-0.863	-0.920	14.604	-0.452	-0.452	0.000	0.000	0.000
22	E	26	GLY	0	-0.032	-0.012	16.499	0.014	0.014	0.000	0.000	0.000
23	E	27	ARG	1	0.726	0.859	14.549	0.563	0.563	0.000	0.000	0.000
24	E	28	GLY	0	0.088	0.047	19.483	0.007	0.007	0.000	0.000	0.000
25	E	29	CYS	0	-0.002	-0.017	20.006	-0.018	-0.018	0.000	0.000	0.000
26	E	30	GLU	-1	-0.844	-0.922	19.863	-0.251	-0.251	0.000	0.000	0.000
27	E	31	ASP	-1	-0.874	-0.915	20.153	-0.253	-0.253	0.000	0.000	0.000
28	E	32	TYR	0	0.016	-0.002	19.638	-0.038	-0.038	0.000	0.000	0.000
29	E	33	ARG	1	0.935	0.953	13.173	0.769	0.769	0.000	0.000	0.000
30	E	34	CYS	0	-0.064	-0.044	21.092	0.011	0.011	0.000	0.000	0.000
31	E	35	VAL	0	0.033	0.038	21.234	-0.028	-0.028	0.000	0.000	0.000
32	E	36	GLU	-1	-0.931	-0.976	23.694	-0.320	-0.320	0.000	0.000	0.000
33	E	37	VAL	0	-0.010	-0.013	25.669	-0.023	-0.023	0.000	0.000	0.000
34	E	38	GLU	-1	-0.952	-0.944	28.291	-0.225	-0.225	0.000	0.000	0.000
35	E	39	THR	0	-0.043	-0.054	30.399	-0.011	-0.011	0.000	0.000	0.000
36	E	40	ASP	-1	-0.889	-0.991	32.895	-0.173	-0.173	0.000	0.000	0.000
37	E	41	VAL	0	-0.032	-0.019	30.143	0.000	0.000	0.000	0.000	0.000
38	E	42	VAL	0	0.041	0.030	30.707	-0.002	-0.002	0.000	0.000	0.000
39	E	43	SER	0	-0.012	0.005	33.257	0.010	0.010	0.000	0.000	0.000
40	E	44	ASN	0	-0.158	-0.113	35.377	0.009	0.009	0.000	0.000	0.000
41	E	45	THR	0	-0.005	-0.007	34.754	0.004	0.004	0.000	0.000	0.000
42	E	46	SER	0	-0.072	-0.106	37.027	0.001	0.001	0.000	0.000	0.000
43	E	47	GLY	0	0.071	0.046	34.530	-0.004	-0.004	0.000	0.000	0.000
44	E	48	SER	0	-0.018	0.003	31.590	-0.006	-0.006	0.000	0.000	0.000
45	E	49	ALA	0	0.002	0.011	28.758	0.008	0.008	0.000	0.000	0.000
46	E	50	ARG	1	0.951	0.990	23.257	0.331	0.331	0.000	0.000	0.000
47	E	51	VAL	0	-0.017	0.015	23.266	0.011	0.011	0.000	0.000	0.000
48	E	52	LYS	1	0.944	0.997	17.680	0.540	0.540	0.000	0.000	0.000
49	E	53	LEU	0	-0.010	0.001	17.928	0.029	0.029	0.000	0.000	0.000
50	E	54	GLY	0	0.027	0.002	16.157	-0.078	-0.078	0.000	0.000	0.000
51	E	55	HIS	0	-0.028	-0.026	11.873	-0.003	-0.003	0.000	0.000	0.000
52	E	56	THR	0	-0.040	0.032	14.853	-0.046	-0.046	0.000	0.000	0.000
53	E	57	ASP	-1	-0.808	-0.905	16.531	-0.485	-0.485	0.000	0.000	0.000
54	E	58	ILE	0	-0.029	0.014	19.144	-0.015	-0.015	0.000	0.000	0.000
55	E	59	LEU	0	-0.037	-0.037	21.880	0.026	0.026	0.000	0.000	0.000
56	E	60	VAL	0	-0.013	-0.007	25.449	-0.003	-0.003	0.000	0.000	0.000
57	E	61	GLY	0	-0.004	0.017	28.148	0.011	0.011	0.000	0.000	0.000
58	E	62	VAL	0	0.109	0.066	31.570	0.000	0.000	0.000	0.000	0.000
59	E	63	LYS	1	0.944	1.044	34.749	0.149	0.149	0.000	0.000	0.000
60	E	64	ALA	0	0.009	0.005	38.018	-0.002	-0.002	0.000	0.000	0.000
61	E	65	GLU	-1	-0.891	-0.943	40.573	-0.118	-0.118	0.000	0.000	0.000
62	E	66	MET	0	0.027	-0.012	43.069	0.002	0.002	0.000	0.000	0.000
63	E	67	GLY	0	0.001	0.000	45.550	-0.001	-0.001	0.000	0.000	0.000
64	E	68	THR	0	0.018	0.003	45.606	-0.002	-0.002	0.000	0.000	0.000
65	E	69	PRO	0	-0.009	0.028	43.480	-0.004	-0.004	0.000	0.000	0.000
66	E	70	LYS	1	0.900	0.934	38.734	0.112	0.112	0.000	0.000	0.000
67	E	71	LEU	0	-0.004	0.002	44.421	0.003	0.003	0.000	0.000	0.000
68	E	72	GLU	-1	-0.932	-0.984	45.399	-0.072	-0.072	0.000	0.000	0.000
69	E	73	LYS	1	0.892	0.958	40.963	0.107	0.107	0.000	0.000	0.000
70	E	74	PRO	0	0.023	0.028	45.970	-0.003	-0.003	0.000	0.000	0.000
71	E	75	ASN	0	0.016	-0.001	48.164	-0.001	-0.001	0.000	0.000	0.000
72	E	76	GLU	-1	-0.939	-1.016	44.014	-0.100	-0.100	0.000	0.000	0.000
73	E	77	GLY	0	0.143	0.068	43.251	0.001	0.001	0.000	0.000	0.000
74	E	78	TYR	0	-0.075	-0.045	38.694	-0.002	-0.002	0.000	0.000	0.000
75	E	79	LEU	0	-0.015	-0.021	34.576	0.000	0.000	0.000	0.000	0.000
76	E	80	GLU	-1	-0.896	-0.943	33.454	-0.167	-0.167	0.000	0.000	0.000
77	E	81	PHE	0	-0.030	-0.004	28.478	-0.004	-0.004	0.000	0.000	0.000
78	E	82	PHE	0	0.006	0.012	28.543	0.003	0.003	0.000	0.000	0.000
79	E	83	VAL	0	-0.040	-0.014	22.097	-0.008	-0.008	0.000	0.000	0.000
80	E	84	ASP	-1	-0.857	-0.934	22.099	-0.361	-0.361	0.000	0.000	0.000
81	E	85	CYS	0	-0.055	0.011	16.821	-0.052	-0.052	0.000	0.000	0.000
82	E	86	SER	0	0.101	0.047	18.187	0.033	0.033	0.000	0.000	0.000
83	E	87	ALA	0	-0.008	0.006	16.655	-0.057	-0.057	0.000	0.000	0.000
84	E	88	SER	0	-0.040	-0.036	15.533	-0.017	-0.017	0.000	0.000	0.000
85	E	89	ALA	0	-0.056	-0.022	15.304	-0.050	-0.050	0.000	0.000	0.000
86	E	90	THR	0	-0.033	-0.020	11.549	-0.131	-0.131	0.000	0.000	0.000
87	E	91	PRO	0	-0.048	-0.004	8.548	0.097	0.097	0.000	0.000	0.000
88	E	92	GLU	-1	-0.931	-0.965	6.547	-1.710	-1.710	0.000	0.000	0.000
89	E	93	PHE	0	-0.062	-0.022	10.176	0.154	0.154	0.000	0.000	0.000
90	E	94	GLU	-1	-0.865	-0.932	13.445	-0.332	-0.332	0.000	0.000	0.000
91	E	95	GLY	0	-0.048	-0.016	16.147	0.007	0.007	0.000	0.000	0.000
92	E	96	ARG	1	0.887	0.931	18.740	0.178	0.178	0.000	0.000	0.000
93	E	97	GLY	0	0.037	-0.006	15.862	0.008	0.008	0.000	0.000	0.000
94	E	98	GLY	0	0.100	0.028	16.669	-0.042	-0.042	0.000	0.000	0.000
95	E	99	ASP	-1	-0.911	-0.964	18.769	-0.270	-0.270	0.000	0.000	0.000
96	E	100	ASP	-1	-0.878	-0.897	15.032	-0.517	-0.517	0.000	0.000	0.000
97	E	101	LEU	0	0.071	0.037	14.439	0.036	0.036	0.000	0.000	0.000
98	E	102	GLY	0	0.015	0.009	18.018	0.025	0.025	0.000	0.000	0.000
99	E	103	THR	0	-0.064	-0.081	20.784	0.042	0.042	0.000	0.000	0.000
100	E	104	GLU	-1	-0.986	-0.992	18.211	-0.438	-0.438	0.000	0.000	0.000
101	E	105	ILE	0	-0.035	-0.037	17.876	0.029	0.029	0.000	0.000	0.000
102	E	106	ALA	0	0.063	0.031	22.115	0.019	0.019	0.000	0.000	0.000
103	E	107	ASN	0	-0.026	-0.033	24.805	0.041	0.041	0.000	0.000	0.000
104	E	108	THR	0	-0.082	-0.026	22.215	0.026	0.026	0.000	0.000	0.000
105	E	109	LEU	0	0.017	-0.002	25.171	0.018	0.018	0.000	0.000	0.000
106	E	110	TYR	0	0.023	0.043	26.980	0.022	0.022	0.000	0.000	0.000
107	E	111	ARG	1	0.899	0.931	28.989	0.173	0.173	0.000	0.000	0.000
108	E	112	ILE	0	-0.022	-0.019	26.237	0.018	0.018	0.000	0.000	0.000
109	E	113	PHE	0	0.076	0.005	28.633	0.014	0.014	0.000	0.000	0.000
110	E	114	ASN	0	-0.038	0.013	32.816	0.016	0.016	0.000	0.000	0.000
111	E	115	ASN	0	0.017	-0.007	34.356	0.012	0.012	0.000	0.000	0.000
112	E	116	LYS	1	0.751	0.914	34.049	0.154	0.154	0.000	0.000	0.000
113	E	117	SER	0	0.017	0.005	36.025	0.006	0.006	0.000	0.000	0.000
114	E	118	SER	0	-0.085	-0.079	36.262	0.004	0.004	0.000	0.000	0.000
115	E	119	VAL	0	0.015	0.011	37.076	-0.005	-0.005	0.000	0.000	0.000
116	E	120	ASP	-1	-0.779	-0.901	39.592	-0.118	-0.118	0.000	0.000	0.000
117	E	121	LEU	0	-0.027	-0.015	41.148	0.002	0.002	0.000	0.000	0.000
118	E	122	LYS	1	0.955	0.973	43.859	0.106	0.106	0.000	0.000	0.000
119	E	123	THR	0	-0.085	-0.037	44.189	0.005	0.005	0.000	0.000	0.000
120	E	124	LEU	0	0.000	-0.031	40.479	-0.004	-0.004	0.000	0.000	0.000
121	E	125	CYS	0	-0.036	0.011	44.859	0.001	0.001	0.000	0.000	0.000
122	E	126	ILE	0	-0.039	0.049	47.658	0.003	0.003	0.000	0.000	0.000
123	E	127	SER	0	0.020	0.066	50.132	0.003	0.003	0.000	0.000	0.000
124	E	128	PRO	0	0.089	0.032	50.856	-0.001	-0.001	0.000	0.000	0.000
125	E	129	ARG	1	0.874	0.902	50.684	0.068	0.068	0.000	0.000	0.000
126	E	130	GLU	-1	-0.955	-0.962	51.801	-0.066	-0.066	0.000	0.000	0.000
127	E	131	HIS	0	-0.026	-0.021	49.406	-0.003	-0.003	0.000	0.000	0.000
128	E	132	CYS	0	-0.064	-0.042	45.531	0.002	0.002	0.000	0.000	0.000
129	E	133	TRP	0	0.060	0.020	42.043	0.001	0.001	0.000	0.000	0.000
130	E	134	VAL	0	-0.018	-0.010	38.683	-0.002	-0.002	0.000	0.000	0.000
131	E	135	LEU	0	0.017	-0.014	36.762	0.000	0.000	0.000	0.000	0.000
132	E	136	TYR	0	-0.063	-0.020	33.597	0.002	0.002	0.000	0.000	0.000
133	E	137	VAL	0	-0.011	-0.014	29.821	-0.002	-0.002	0.000	0.000	0.000
134	E	138	ASP	-1	-0.887	-0.943	28.735	-0.218	-0.218	0.000	0.000	0.000
135	E	139	VAL	0	-0.032	-0.029	22.537	-0.008	-0.008	0.000	0.000	0.000
136	E	140	LEU	0	0.022	0.032	21.326	0.004	0.004	0.000	0.000	0.000
137	E	141	LEU	0	-0.024	-0.037	16.852	-0.013	-0.013	0.000	0.000	0.000
138	E	142	LEU	0	-0.050	-0.066	18.545	-0.005	-0.005	0.000	0.000	0.000
139	E	143	GLU	-1	-0.859	-0.911	13.959	-0.780	-0.780	0.000	0.000	0.000
140	E	144	CYS	0	-0.034	-0.039	10.877	0.069	0.069	0.000	0.000	0.000
141	E	145	GLY	0	-0.037	-0.021	11.797	-0.133	-0.133	0.000	0.000	0.000
142	E	146	GLY	0	0.002	-0.022	12.016	0.014	0.014	0.000	0.000	0.000
143	E	147	ASN	0	-0.051	-0.021	12.499	0.142	0.142	0.000	0.000	0.000
144	E	148	LEU	0	0.046	0.017	14.371	0.087	0.087	0.000	0.000	0.000
145	E	149	PHE	0	-0.015	-0.016	16.108	0.083	0.083	0.000	0.000	0.000
146	E	150	ASP	-1	-0.783	-0.922	18.102	-0.349	-0.349	0.000	0.000	0.000
147	E	151	ALA	0	0.006	0.020	19.380	0.055	0.055	0.000	0.000	0.000
148	E	152	ILE	0	0.061	0.021	19.166	0.040	0.040	0.000	0.000	0.000
149	E	153	SER	0	-0.046	-0.058	22.841	0.037	0.037	0.000	0.000	0.000
150	E	154	ILE	0	0.000	-0.003	23.887	0.036	0.036	0.000	0.000	0.000
151	E	155	ALA	0	0.075	0.010	24.502	0.027	0.027	0.000	0.000	0.000
152	E	156	VAL	0	0.003	0.023	26.377	0.019	0.019	0.000	0.000	0.000
153	E	157	LYS	1	0.862	0.955	28.051	0.259	0.259	0.000	0.000	0.000
154	E	158	ALA	0	-0.122	-0.058	29.152	0.015	0.015	0.000	0.000	0.000
155	E	159	ALA	0	0.067	0.047	29.953	0.011	0.011	0.000	0.000	0.000
156	E	160	LEU	0	0.004	-0.009	31.831	0.014	0.014	0.000	0.000	0.000
157	E	161	PHE	0	-0.038	-0.008	34.412	0.012	0.012	0.000	0.000	0.000
158	E	162	ASN	0	0.021	0.027	35.355	0.011	0.011	0.000	0.000	0.000
159	E	163	THR	0	0.017	0.002	36.630	0.000	0.000	0.000	0.000	0.000
160	E	164	ARG	1	0.889	0.922	38.170	0.142	0.142	0.000	0.000	0.000
161	E	165	ILE	0	-0.034	0.002	41.135	0.002	0.002	0.000	0.000	0.000
162	E	166	PRO	0	0.037	0.026	42.862	0.003	0.003	0.000	0.000	0.000
163	E	167	ARG	1	0.956	0.966	45.868	0.085	0.085	0.000	0.000	0.000
164	E	168	VAL	0	0.032	0.032	47.701	0.003	0.003	0.000	0.000	0.000
165	E	169	ARG	1	0.711	0.824	50.515	0.083	0.083	0.000	0.000	0.000
166	E	170	VAL	0	0.035	0.022	52.030	-0.001	-0.001	0.000	0.000	0.000
167	E	171	LEU	0	-0.038	-0.030	54.944	0.001	0.001	0.000	0.000	0.000
168	E	172	GLU	-1	-0.850	-0.953	57.090	-0.068	-0.068	0.000	0.000	0.000
169	E	173	ASP	-1	-0.968	-0.982	59.853	-0.058	-0.058	0.000	0.000	0.000
170	E	174	GLU	-1	-0.974	-0.973	63.162	-0.049	-0.049	0.000	0.000	0.000
171	E	175	GLU	-1	-0.983	-1.002	64.530	-0.051	-0.051	0.000	0.000	0.000
172	E	176	GLY	0	0.058	0.036	62.773	0.000	0.000	0.000	0.000	0.000
173	E	177	SER	0	-0.067	-0.025	61.897	0.000	0.000	0.000	0.000	0.000
174	E	178	LYS	1	0.691	0.795	54.625	0.064	0.064	0.000	0.000	0.000
175	E	179	ASP	-1	-0.789	-0.832	56.401	-0.065	-0.065	0.000	0.000	0.000
176	E	180	ILE	0	0.009	0.017	57.461	0.000	0.000	0.000	0.000	0.000
177	E	181	GLU	-1	-0.941	-0.975	51.301	-0.085	-0.085	0.000	0.000	0.000
178	E	182	LEU	0	-0.074	-0.026	53.959	0.001	0.001	0.000	0.000	0.000
179	E	183	SER	0	0.048	-0.003	49.378	-0.004	-0.004	0.000	0.000	0.000
180	E	184	ASP	-1	-0.926	-0.942	50.955	-0.079	-0.079	0.000	0.000	0.000
181	E	185	ASP	-1	-0.881	-0.941	48.134	-0.096	-0.096	0.000	0.000	0.000
182	E	186	PRO	0	-0.094	-0.040	48.145	-0.003	-0.003	0.000	0.000	0.000
183	E	187	TYR	0	-0.044	-0.035	50.105	0.001	0.001	0.000	0.000	0.000
184	E	188	ASP	-1	-0.846	-0.916	45.530	-0.111	-0.111	0.000	0.000	0.000
185	E	189	CYS	0	-0.041	-0.050	47.201	0.001	0.001	0.000	0.000	0.000
186	E	190	ILE	0	-0.060	0.017	47.334	0.000	0.000	0.000	0.000	0.000
187	E	191	ARG	1	0.921	0.973	40.348	0.134	0.134	0.000	0.000	0.000
188	E	192	LEU	0	-0.091	-0.021	40.689	0.004	0.004	0.000	0.000	0.000
189	E	193	SER	0	0.023	0.012	39.317	-0.007	-0.007	0.000	0.000	0.000
190	E	194	VAL	0	0.012	0.018	39.085	0.005	0.005	0.000	0.000	0.000
191	E	195	GLU	-1	-0.895	-0.955	37.194	-0.156	-0.156	0.000	0.000	0.000
192	E	196	ASN	0	0.011	0.019	37.565	-0.003	-0.003	0.000	0.000	0.000
193	E	197	VAL	0	0.026	-0.010	32.457	0.000	0.000	0.000	0.000	0.000
194	E	198	PRO	0	-0.036	-0.001	31.219	-0.001	-0.001	0.000	0.000	0.000
195	E	199	CYS	0	0.016	-0.009	28.173	-0.012	-0.012	0.000	0.000	0.000
196	E	200	ILE	0	-0.023	0.002	22.326	0.022	0.022	0.000	0.000	0.000
197	E	201	VAL	0	0.028	0.025	23.691	-0.004	-0.004	0.000	0.000	0.000
198	E	202	THR	0	0.018	-0.006	19.290	0.011	0.011	0.000	0.000	0.000
199	E	203	LEU	0	-0.004	0.000	20.170	0.005	0.005	0.000	0.000	0.000
200	E	204	CYS	0	0.057	0.137	14.125	0.049	0.049	0.000	0.000	0.000
201	E	205	LYS	1	0.855	0.951	17.541	0.140	0.140	0.000	0.000	0.000
202	E	206	ILE	0	0.011	0.042	13.962	-0.028	-0.028	0.000	0.000	0.000
203	E	207	GLY	0	0.062	0.033	16.147	0.043	0.043	0.000	0.000	0.000
204	E	208	TYR	0	-0.055	-0.061	18.981	0.003	0.003	0.000	0.000	0.000
205	E	209	ARG	1	0.834	0.979	19.699	0.171	0.171	0.000	0.000	0.000
206	E	210	HIS	0	0.000	-0.021	19.115	-0.023	-0.023	0.000	0.000	0.000
207	E	211	VAL	0	0.045	0.025	16.813	0.015	0.015	0.000	0.000	0.000
208	E	212	VAL	0	-0.042	-0.024	18.643	-0.011	-0.011	0.000	0.000	0.000
209	E	213	ASP	-1	-0.829	-0.926	16.892	-0.584	-0.584	0.000	0.000	0.000
210	E	214	ALA	0	-0.033	-0.028	13.450	0.050	0.050	0.000	0.000	0.000
211	E	215	THR	0	-0.099	-0.043	9.649	-0.151	-0.151	0.000	0.000	0.000
212	E	216	LEU	0	0.162	0.069	7.088	0.030	0.030	0.000	0.000	0.000
213	E	217	GLN	0	-0.052	-0.035	5.319	-0.306	-0.306	0.000	0.000	0.000
214	E	218	GLU	-1	-0.758	-0.900	6.325	-0.468	-0.468	0.000	0.000	0.000
215	E	219	GLU	-1	-0.810	-0.874	9.757	-1.124	-1.124	0.000	0.000	0.000
216	E	220	ALA	0	-0.039	-0.024	6.175	0.164	0.164	0.000	0.000	0.000
217	E	221	CYS	0	-0.130	-0.021	8.127	0.507	0.507	0.000	0.000	0.000
218	E	222	SER	0	-0.001	-0.083	10.903	0.120	0.120	0.000	0.000	0.000
219	E	223	LEU	0	-0.047	-0.015	12.897	-0.032	-0.032	0.000	0.000	0.000
220	E	224	ALA	0	-0.024	-0.035	15.442	-0.004	-0.004	0.000	0.000	0.000
221	E	225	SER	0	0.079	0.012	17.198	-0.039	-0.039	0.000	0.000	0.000
222	E	226	LEU	0	-0.053	-0.036	18.879	0.032	0.032	0.000	0.000	0.000
223	E	227	LEU	0	-0.065	0.064	22.109	-0.021	-0.021	0.000	0.000	0.000
224	E	228	VAL	0	-0.014	-0.013	23.751	0.035	0.035	0.000	0.000	0.000
225	E	229	SER	0	0.090	0.014	26.360	-0.011	-0.011	0.000	0.000	0.000
226	E	230	VAL	0	-0.021	0.015	29.006	0.020	0.020	0.000	0.000	0.000
227	E	231	THR	0	-0.038	-0.001	31.694	-0.007	-0.007	0.000	0.000	0.000
228	E	232	SER	0	0.110	0.032	34.469	0.003	0.003	0.000	0.000	0.000
229	E	233	LYS	1	0.826	0.931	35.345	0.110	0.110	0.000	0.000	0.000
230	E	234	GLY	0	0.045	-0.029	34.749	-0.008	-0.008	0.000	0.000	0.000
231	E	235	VAL	0	-0.027	0.006	35.377	0.009	0.009	0.000	0.000	0.000
232	E	236	VAL	0	0.015	-0.007	31.376	-0.007	-0.007	0.000	0.000	0.000
233	E	237	THR	0	-0.033	-0.005	30.662	0.007	0.007	0.000	0.000	0.000
234	E	238	CYS	0	-0.041	-0.019	27.597	0.002	0.002	0.000	0.000	0.000
235	E	239	MET	0	0.024	0.061	26.744	-0.012	-0.012	0.000	0.000	0.000
236	E	240	ARG	1	0.954	0.924	21.831	0.265	0.265	0.000	0.000	0.000
237	E	241	LYS	1	0.977	1.011	21.532	0.179	0.179	0.000	0.000	0.000
238	E	242	VAL	0	0.012	-0.026	17.833	0.025	0.025	0.000	0.000	0.000
239	E	243	GLY	0	0.076	0.019	17.297	-0.034	-0.034	0.000	0.000	0.000
240	E	244	LYS	1	0.927	0.977	10.924	0.448	0.448	0.000	0.000	0.000
241	E	245	GLY	0	0.006	0.007	17.834	0.048	0.048	0.000	0.000	0.000
242	E	246	SER	0	-0.057	-0.041	19.280	-0.012	-0.012	0.000	0.000	0.000
243	E	247	LEU	0	-0.031	-0.010	22.178	-0.006	-0.006	0.000	0.000	0.000
244	E	248	ASP	-1	-0.817	-0.920	24.648	-0.064	-0.064	0.000	0.000	0.000
245	E	249	PRO	0	0.007	-0.006	28.158	-0.010	-0.010	0.000	0.000	0.000
246	E	250	GLU	-1	-0.936	-0.957	30.574	-0.057	-0.057	0.000	0.000	0.000
247	E	251	SER	0	0.024	-0.049	26.377	-0.007	-0.007	0.000	0.000	0.000
248	E	252	ILE	0	-0.036	-0.026	26.447	-0.018	-0.018	0.000	0.000	0.000
249	E	253	PHE	0	-0.017	-0.036	28.667	-0.014	-0.014	0.000	0.000	0.000
250	E	254	GLU	-1	-0.748	-0.807	27.431	-0.117	-0.117	0.000	0.000	0.000
251	E	255	MET	0	-0.020	-0.007	22.477	-0.012	-0.012	0.000	0.000	0.000
252	E	256	MET	0	-0.049	-0.003	26.637	-0.009	-0.009	0.000	0.000	0.000
253	E	257	GLU	-1	-0.934	-0.967	29.119	-0.129	-0.129	0.000	0.000	0.000
254	E	258	THR	0	-0.048	-0.058	25.220	0.001	0.001	0.000	0.000	0.000
255	E	259	GLY	0	0.022	0.028	27.552	-0.013	-0.013	0.000	0.000	0.000
256	E	260	LYS	1	0.904	0.954	28.499	0.129	0.129	0.000	0.000	0.000
257	E	261	ARG	1	0.736	0.856	26.684	0.186	0.186	0.000	0.000	0.000
258	E	262	VAL	0	0.061	0.018	25.131	0.008	0.008	0.000	0.000	0.000
259	E	263	GLY	0	0.057	0.040	27.222	-0.008	-0.008	0.000	0.000	0.000
260	E	264	LYS	1	0.888	0.906	28.204	0.156	0.156	0.000	0.000	0.000
261	E	265	VAL	0	0.032	0.024	28.228	0.008	0.008	0.000	0.000	0.000
262	E	266	LEU	0	0.045	0.007	25.157	0.012	0.012	0.000	0.000	0.000
263	E	267	HIS	0	-0.015	0.062	28.802	-0.010	-0.010	0.000	0.000	0.000
264	E	268	ALA	0	-0.058	-0.032	29.912	0.010	0.010	0.000	0.000	0.000
265	E	269	SER	0	-0.051	-0.020	29.931	0.002	0.002	0.000	0.000	0.000
266	E	270	LEU	0	0.086	0.052	26.346	0.009	0.009	0.000	0.000	0.000
267	E	271	GLN	0	-0.059	-0.034	31.040	0.010	0.010	0.000	0.000	0.000
268	E	272	SER	0	-0.001	-0.015	33.576	0.009	0.009	0.000	0.000	0.000
269	E	273	VAL	0	-0.006	-0.036	31.252	0.011	0.011	0.000	0.000	0.000
270	E	274	VAL	0	0.101	0.077	33.861	0.001	0.001	0.000	0.000	0.000
271	E	275	HIS	0	-0.037	-0.033	35.578	0.012	0.012	0.000	0.000	0.000
272	E	276	LYS	1	0.782	0.936	34.111	0.185	0.185	0.000	0.000	0.000
273	E	277	GLU	-1	-0.803	-0.920	33.900	-0.189	-0.189	0.000	0.000	0.000
274	E	278	GLU	-1	-0.905	-0.950	37.211	-0.138	-0.138	0.000	0.000	0.000
275	E	279	SER	0	-0.040	-0.016	40.405	0.007	0.007	0.000	0.000	0.000
276	E	280	LEU	0	-0.102	-0.045	38.721	0.008	0.008	0.000	0.000	0.000
277	E	281	GLY	0	0.008	-0.042	41.344	-0.001	-0.001	0.000	0.000	0.000
278	E	282	PRO	0	0.025	0.033	42.139	-0.002	-0.002	0.000	0.000	0.000
279	E	283	LYS	1	0.958	0.960	44.762	0.098	0.098	0.000	0.000	0.000
280	E	284	ARG	1	0.912	0.993	39.059	0.138	0.138	0.000	0.000	0.000
281	E	285	GLN	0	0.047	0.037	37.649	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:5:THR)