FMO DATABASE

FMODB ID: 9MGY2

Calculation Name: 2NN6-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: C

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	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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3409316.7912
FMO2-HF: Nuclear repulsion	3304828.102608
FMO2-HF: Total energy	-104488.688592
FMO2-MP2: Total energy	-104788.374064

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(C:7:THR)

Summations of interaction energy for fragment #1(C:7: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.
3.315	-1.349	15.312	-3.545	-7.104	-0.009

Interaction energy analysis for fragmet #1(C:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.032

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	C	9	GLU	-1	-0.919	-0.963	2.444	-4.865	-2.285	0.619	-0.888	-2.311	-0.004
4	C	10	PRO	0	0.004	0.028	1.739	4.138	-3.334	14.694	-2.582	-4.640	-0.005
5	C	11	LEU	0	0.025	0.012	4.440	0.682	0.910	-0.001	-0.075	-0.153	0.000
6	C	12	GLU	-1	-0.808	-0.914	6.643	-0.550	-0.550	0.000	0.000	0.000	0.000
7	C	13	TYR	0	0.000	0.021	6.224	0.267	0.267	0.000	0.000	0.000	0.000
8	C	14	TYR	0	0.055	0.010	6.770	0.246	0.246	0.000	0.000	0.000	0.000
9	C	15	ARG	1	0.866	0.886	8.405	0.651	0.651	0.000	0.000	0.000	0.000
10	C	16	ARG	1	0.813	0.937	10.834	0.568	0.568	0.000	0.000	0.000	0.000
11	C	17	PHE	0	-0.038	-0.035	9.314	0.051	0.051	0.000	0.000	0.000	0.000
12	C	18	LEU	0	0.073	0.036	12.975	0.023	0.023	0.000	0.000	0.000	0.000
13	C	19	LYS	1	0.739	0.873	15.243	0.269	0.269	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-1.028	-0.991	16.952	-0.109	-0.109	0.000	0.000	0.000	0.000
15	C	21	ASN	0	-0.086	-0.049	18.117	0.017	0.017	0.000	0.000	0.000	0.000
16	C	22	CYS	0	0.107	0.071	16.809	0.003	0.003	0.000	0.000	0.000	0.000
17	C	23	ARG	1	0.807	0.898	13.690	-0.219	-0.219	0.000	0.000	0.000	0.000
18	C	24	PRO	0	-0.052	-0.002	9.374	0.007	0.007	0.000	0.000	0.000	0.000
19	C	25	ASP	-1	-0.852	-0.954	12.288	0.485	0.485	0.000	0.000	0.000	0.000
20	C	26	GLY	0	-0.077	-0.030	14.593	-0.009	-0.009	0.000	0.000	0.000	0.000
21	C	27	ARG	1	0.728	0.850	15.827	-0.324	-0.324	0.000	0.000	0.000	0.000
22	C	28	GLU	-1	-0.779	-0.902	17.962	-0.015	-0.015	0.000	0.000	0.000	0.000
23	C	29	LEU	0	-0.028	-0.015	19.793	0.023	0.023	0.000	0.000	0.000	0.000
24	C	30	GLY	0	-0.047	-0.037	21.278	-0.005	-0.005	0.000	0.000	0.000	0.000
25	C	31	GLU	-1	-0.945	-0.989	20.217	0.142	0.142	0.000	0.000	0.000	0.000
26	C	32	PHE	0	0.011	0.017	21.578	0.029	0.029	0.000	0.000	0.000	0.000
27	C	33	ARG	1	0.912	0.929	16.801	-0.414	-0.414	0.000	0.000	0.000	0.000
28	C	34	THR	0	-0.074	-0.029	22.258	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	35	THR	0	0.071	0.048	24.179	0.013	0.013	0.000	0.000	0.000	0.000
30	C	36	THR	0	-0.074	-0.037	26.780	-0.012	-0.012	0.000	0.000	0.000	0.000
31	C	37	VAL	0	0.064	0.028	28.966	0.010	0.010	0.000	0.000	0.000	0.000
32	C	38	ASN	0	-0.052	-0.032	31.108	0.002	0.002	0.000	0.000	0.000	0.000
33	C	39	ILE	0	0.011	0.007	34.027	0.003	0.003	0.000	0.000	0.000	0.000
34	C	40	GLY	0	0.033	0.005	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	41	SER	0	-0.071	-0.053	34.900	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	42	ILE	0	-0.060	-0.018	33.907	0.003	0.003	0.000	0.000	0.000	0.000
37	C	43	SER	0	0.088	0.045	37.887	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	44	THR	0	-0.049	-0.014	39.792	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	45	ALA	0	-0.098	-0.087	39.132	0.002	0.002	0.000	0.000	0.000	0.000
40	C	46	ASP	-1	-0.803	-0.907	41.129	0.098	0.098	0.000	0.000	0.000	0.000
41	C	47	GLY	0	0.055	0.035	40.415	-0.005	-0.005	0.000	0.000	0.000	0.000
42	C	48	SER	0	-0.008	-0.004	35.649	0.007	0.007	0.000	0.000	0.000	0.000
43	C	49	ALA	0	-0.003	-0.001	33.730	-0.007	-0.007	0.000	0.000	0.000	0.000
44	C	50	LEU	0	-0.034	0.015	28.117	0.009	0.009	0.000	0.000	0.000	0.000
45	C	51	VAL	0	0.055	0.022	27.036	-0.011	-0.011	0.000	0.000	0.000	0.000
46	C	52	LYS	1	0.927	0.974	23.177	-0.305	-0.305	0.000	0.000	0.000	0.000
47	C	53	LEU	0	0.029	0.001	22.070	-0.022	-0.022	0.000	0.000	0.000	0.000
48	C	54	GLY	0	-0.030	-0.008	18.837	0.029	0.029	0.000	0.000	0.000	0.000
49	C	55	ASN	0	-0.100	-0.065	16.056	0.038	0.038	0.000	0.000	0.000	0.000
50	C	56	THR	0	0.106	0.045	18.173	0.018	0.018	0.000	0.000	0.000	0.000
51	C	57	THR	0	-0.121	-0.089	20.670	-0.046	-0.046	0.000	0.000	0.000	0.000
52	C	58	VAL	0	0.061	0.084	23.911	0.005	0.005	0.000	0.000	0.000	0.000
53	C	59	ILE	0	-0.031	-0.017	26.345	-0.016	-0.016	0.000	0.000	0.000	0.000
54	C	60	CYS	0	-0.051	0.011	29.909	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	61	GLY	0	-0.026	-0.028	32.566	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	62	VAL	0	0.047	0.002	35.146	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	63	LYS	1	0.798	0.916	38.295	-0.113	-0.113	0.000	0.000	0.000	0.000
58	C	64	ALA	0	-0.002	-0.007	41.314	0.000	0.000	0.000	0.000	0.000	0.000
59	C	65	GLU	-1	-0.895	-0.952	44.422	0.084	0.084	0.000	0.000	0.000	0.000
60	C	66	PHE	0	0.001	0.009	46.733	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	67	ALA	0	-0.002	-0.012	48.518	0.000	0.000	0.000	0.000	0.000	0.000
62	C	68	ALA	0	-0.071	-0.058	50.550	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	69	PRO	0	-0.085	0.016	50.766	0.001	0.001	0.000	0.000	0.000	0.000
64	C	70	SER	0	-0.001	-0.014	50.024	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	71	THR	0	0.004	0.000	51.901	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	72	ASP	-1	-0.966	-0.981	51.154	0.049	0.049	0.000	0.000	0.000	0.000
67	C	73	ALA	0	0.018	0.005	50.667	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	74	PRO	0	0.028	0.013	52.670	0.002	0.002	0.000	0.000	0.000	0.000
69	C	75	ASP	-1	-0.827	-0.912	54.100	0.048	0.048	0.000	0.000	0.000	0.000
70	C	76	LYS	1	0.740	0.859	49.316	-0.050	-0.050	0.000	0.000	0.000	0.000
71	C	77	GLY	0	0.035	-0.014	48.143	0.001	0.001	0.000	0.000	0.000	0.000
72	C	78	TYR	0	-0.003	-0.027	44.305	0.001	0.001	0.000	0.000	0.000	0.000
73	C	79	VAL	0	0.021	0.011	39.530	0.002	0.002	0.000	0.000	0.000	0.000
74	C	80	VAL	0	-0.006	-0.014	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	81	PRO	0	-0.024	0.025	33.845	0.004	0.004	0.000	0.000	0.000	0.000
76	C	82	ASN	0	-0.016	-0.017	31.734	0.003	0.003	0.000	0.000	0.000	0.000
77	C	83	VAL	0	-0.005	0.002	26.273	0.004	0.004	0.000	0.000	0.000	0.000
78	C	84	ASP	-1	-0.897	-0.948	27.376	0.247	0.247	0.000	0.000	0.000	0.000
79	C	85	LEU	0	-0.006	-0.023	21.193	0.014	0.014	0.000	0.000	0.000	0.000
80	C	86	PRO	0	0.044	0.038	23.955	0.003	0.003	0.000	0.000	0.000	0.000
81	C	87	PRO	0	-0.043	-0.032	20.824	0.026	0.026	0.000	0.000	0.000	0.000
82	C	88	LEU	0	-0.036	-0.017	20.486	0.032	0.032	0.000	0.000	0.000	0.000
83	C	89	CYS	0	-0.020	0.011	19.314	0.039	0.039	0.000	0.000	0.000	0.000
84	C	90	SER	0	0.045	-0.003	15.176	0.078	0.078	0.000	0.000	0.000	0.000
85	C	91	SER	0	0.064	0.023	15.027	-0.017	-0.017	0.000	0.000	0.000	0.000
86	C	92	ARG	1	0.791	0.918	9.103	-1.622	-1.622	0.000	0.000	0.000	0.000
87	C	93	PHE	0	0.020	-0.001	14.934	-0.047	-0.047	0.000	0.000	0.000	0.000
88	C	94	ARG	0	0.035	0.037	18.514	-0.026	-0.026	0.000	0.000	0.000	0.000
89	C	95	SER	0	0.005	-0.015	21.372	0.013	0.013	0.000	0.000	0.000	0.000
90	C	96	GLY	0	-0.017	-0.015	24.253	-0.021	-0.021	0.000	0.000	0.000	0.000
91	C	97	PRO	0	-0.031	-0.005	27.000	0.006	0.006	0.000	0.000	0.000	0.000
92	C	98	PRO	0	-0.001	-0.005	26.456	0.012	0.012	0.000	0.000	0.000	0.000
93	C	99	GLY	0	0.040	0.027	22.906	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	100	GLU	-1	-0.926	-0.987	21.605	0.160	0.160	0.000	0.000	0.000	0.000
95	C	101	GLU	-1	-0.906	-0.961	19.634	0.287	0.287	0.000	0.000	0.000	0.000
96	C	102	ALA	0	-0.004	-0.008	22.902	-0.015	-0.015	0.000	0.000	0.000	0.000
97	C	103	GLN	0	-0.013	0.002	24.388	-0.007	-0.007	0.000	0.000	0.000	0.000
98	C	104	VAL	0	0.019	0.021	25.005	-0.015	-0.015	0.000	0.000	0.000	0.000
99	C	105	ALA	0	0.052	0.012	24.955	-0.017	-0.017	0.000	0.000	0.000	0.000
100	C	106	SER	0	0.033	0.019	26.980	-0.014	-0.014	0.000	0.000	0.000	0.000
101	C	107	GLN	0	-0.035	-0.028	29.978	-0.018	-0.018	0.000	0.000	0.000	0.000
102	C	108	PHE	0	0.019	0.024	27.230	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	109	ILE	0	0.047	0.011	28.227	-0.010	-0.010	0.000	0.000	0.000	0.000
104	C	110	ALA	0	0.097	0.060	31.868	-0.010	-0.010	0.000	0.000	0.000	0.000
105	C	111	ASH	0	0.004	-0.001	31.930	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	112	VAL	0	0.030	0.006	31.442	-0.009	-0.009	0.000	0.000	0.000	0.000
107	C	113	ILE	0	-0.051	-0.002	34.589	-0.006	-0.006	0.000	0.000	0.000	0.000
108	C	114	GLU	-1	-0.902	-0.958	37.212	0.072	0.072	0.000	0.000	0.000	0.000
109	C	115	ASN	0	-0.099	-0.050	35.201	-0.011	-0.011	0.000	0.000	0.000	0.000
110	C	116	SER	0	-0.089	-0.067	37.021	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	117	GLN	0	-0.055	-0.022	38.939	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	118	ILE	0	-0.022	0.004	37.916	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	119	ILE	0	0.024	-0.001	41.585	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	120	GLN	0	-0.040	-0.014	44.411	0.000	0.000	0.000	0.000	0.000	0.000
115	C	121	LYS	1	0.867	0.900	42.471	-0.076	-0.076	0.000	0.000	0.000	0.000
116	C	122	GLU	-1	-0.825	-0.917	48.007	0.052	0.052	0.000	0.000	0.000	0.000
117	C	123	ASP	-1	-0.933	-0.958	49.265	0.061	0.061	0.000	0.000	0.000	0.000
118	C	124	LEU	0	-0.049	-0.010	44.969	0.001	0.001	0.000	0.000	0.000	0.000
119	C	125	CYS	0	-0.051	-0.030	49.590	0.000	0.000	0.000	0.000	0.000	0.000
120	C	126	ILE	0	0.045	0.029	51.400	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	127	SER	0	0.023	0.001	54.660	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	128	PRO	0	0.039	-0.006	56.519	0.000	0.000	0.000	0.000	0.000	0.000
123	C	129	GLY	0	0.027	0.030	56.365	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	130	LYS	1	0.847	0.929	56.269	-0.054	-0.054	0.000	0.000	0.000	0.000
125	C	131	LEU	0	-0.043	-0.029	53.670	0.001	0.001	0.000	0.000	0.000	0.000
126	C	132	VAL	0	-0.045	0.017	48.978	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	133	TRP	0	0.082	0.048	47.670	0.002	0.002	0.000	0.000	0.000	0.000
128	C	134	VAL	0	-0.019	-0.022	43.358	0.000	0.000	0.000	0.000	0.000	0.000
129	C	135	LEU	0	-0.047	-0.012	41.205	0.002	0.002	0.000	0.000	0.000	0.000
130	C	136	TYR	0	0.038	0.028	38.579	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	137	CYS	0	-0.074	-0.021	35.760	0.000	0.000	0.000	0.000	0.000	0.000
132	C	138	ASP	-1	-0.817	-0.917	33.145	0.149	0.149	0.000	0.000	0.000	0.000
133	C	139	LEU	0	-0.017	-0.034	29.121	0.001	0.001	0.000	0.000	0.000	0.000
134	C	140	ILE	0	-0.014	-0.004	26.085	0.005	0.005	0.000	0.000	0.000	0.000
135	C	141	CYS	0	0.015	0.003	21.082	0.002	0.002	0.000	0.000	0.000	0.000
136	C	142	LEU	0	-0.049	-0.051	22.972	0.021	0.021	0.000	0.000	0.000	0.000
137	C	143	ASP	-1	-0.888	-0.920	19.151	0.481	0.481	0.000	0.000	0.000	0.000
138	C	144	TYR	0	-0.002	0.011	15.597	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	145	ASP	-1	-0.838	-0.938	12.663	1.047	1.047	0.000	0.000	0.000	0.000
140	C	146	GLY	0	0.030	0.020	15.412	-0.042	-0.042	0.000	0.000	0.000	0.000
141	C	147	ASN	0	-0.030	-0.044	16.365	-0.037	-0.037	0.000	0.000	0.000	0.000
142	C	148	ILE	0	0.005	0.013	19.147	-0.027	-0.027	0.000	0.000	0.000	0.000
143	C	149	LEU	0	-0.009	-0.012	20.624	-0.028	-0.028	0.000	0.000	0.000	0.000
144	C	150	ASP	-1	-0.721	-0.843	23.260	0.163	0.163	0.000	0.000	0.000	0.000
145	C	151	ALA	0	-0.006	-0.013	23.358	-0.017	-0.017	0.000	0.000	0.000	0.000
146	C	152	CYS	0	0.022	0.028	25.351	-0.008	-0.008	0.000	0.000	0.000	0.000
147	C	153	THR	0	0.012	0.040	27.998	-0.018	-0.018	0.000	0.000	0.000	0.000
148	C	154	PHE	0	-0.003	-0.006	29.087	-0.012	-0.012	0.000	0.000	0.000	0.000
149	C	155	ALA	0	0.053	0.031	28.875	-0.010	-0.010	0.000	0.000	0.000	0.000
150	C	156	LEU	0	0.026	-0.026	30.694	-0.008	-0.008	0.000	0.000	0.000	0.000
151	C	157	LEU	0	-0.041	-0.012	33.268	-0.009	-0.009	0.000	0.000	0.000	0.000
152	C	158	ALA	0	-0.024	-0.032	34.043	-0.009	-0.009	0.000	0.000	0.000	0.000
153	C	159	ALA	0	-0.009	0.003	34.807	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	160	LEU	0	0.027	0.004	36.393	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	161	LYS	1	0.827	0.938	38.121	-0.107	-0.107	0.000	0.000	0.000	0.000
156	C	162	ASN	0	-0.035	0.009	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	163	VAL	0	0.042	0.026	40.818	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	164	GLN	0	-0.069	-0.054	43.131	-0.009	-0.009	0.000	0.000	0.000	0.000
159	C	165	LEU	0	0.026	0.022	46.497	0.002	0.002	0.000	0.000	0.000	0.000
160	C	166	PRO	0	-0.080	-0.030	49.534	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	167	GLU	-1	-0.849	-0.928	53.269	0.055	0.055	0.000	0.000	0.000	0.000
162	C	168	VAL	0	0.002	0.013	54.409	0.001	0.001	0.000	0.000	0.000	0.000
163	C	169	THR	0	-0.055	-0.038	57.082	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	170	ILE	0	0.011	0.018	59.520	0.001	0.001	0.000	0.000	0.000	0.000
165	C	171	ASN	0	-0.063	-0.038	62.661	0.000	0.000	0.000	0.000	0.000	0.000
166	C	172	GLU	-1	-0.961	-0.985	66.097	0.038	0.038	0.000	0.000	0.000	0.000
167	C	173	GLU	-1	-0.921	-0.948	65.220	0.041	0.041	0.000	0.000	0.000	0.000
168	C	174	THR	0	-0.050	-0.025	62.483	0.001	0.001	0.000	0.000	0.000	0.000
169	C	175	ALA	0	0.003	0.007	58.055	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	176	LEU	0	-0.079	-0.033	59.880	0.001	0.001	0.000	0.000	0.000	0.000
171	C	177	ALA	0	0.079	0.025	55.402	0.000	0.000	0.000	0.000	0.000	0.000
172	C	178	GLU	-1	-0.841	-0.922	56.792	0.063	0.063	0.000	0.000	0.000	0.000
173	C	179	VAL	0	0.103	0.029	51.577	0.001	0.001	0.000	0.000	0.000	0.000
174	C	180	ASN	0	-0.141	-0.070	54.043	0.002	0.002	0.000	0.000	0.000	0.000
175	C	181	LEU	0	-0.089	-0.013	55.778	-0.002	-0.002	0.000	0.000	0.000	0.000
176	C	182	LYS	1	0.928	0.959	56.783	-0.052	-0.052	0.000	0.000	0.000	0.000
177	C	183	LYS	1	0.948	0.977	48.608	-0.080	-0.080	0.000	0.000	0.000	0.000
178	C	184	LYS	1	0.850	0.904	52.843	-0.060	-0.060	0.000	0.000	0.000	0.000
179	C	185	SER	0	0.045	0.015	50.208	0.000	0.000	0.000	0.000	0.000	0.000
180	C	186	TYR	0	-0.053	0.008	46.838	0.000	0.000	0.000	0.000	0.000	0.000
181	C	187	LEU	0	0.097	0.048	41.845	0.001	0.001	0.000	0.000	0.000	0.000
182	C	188	ASN	0	-0.095	-0.054	44.638	0.000	0.000	0.000	0.000	0.000	0.000
183	C	189	ILE	0	0.001	0.026	39.403	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	190	ARG	1	0.926	0.946	43.760	-0.051	-0.051	0.000	0.000	0.000	0.000
185	C	191	THR	0	-0.001	0.023	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	192	HIS	0	-0.016	-0.047	38.221	0.009	0.009	0.000	0.000	0.000	0.000
187	C	193	PRO	0	0.018	0.030	35.137	0.003	0.003	0.000	0.000	0.000	0.000
188	C	194	VAL	0	-0.022	-0.021	30.357	0.006	0.006	0.000	0.000	0.000	0.000
189	C	195	ALA	0	-0.024	-0.027	28.094	-0.009	-0.009	0.000	0.000	0.000	0.000
190	C	196	THR	0	-0.028	-0.016	25.789	0.002	0.002	0.000	0.000	0.000	0.000
191	C	197	SER	0	0.045	0.014	21.356	-0.015	-0.015	0.000	0.000	0.000	0.000
192	C	198	PHE	0	-0.036	-0.020	20.903	0.010	0.010	0.000	0.000	0.000	0.000
193	C	199	ALA	0	0.034	0.020	15.727	0.016	0.016	0.000	0.000	0.000	0.000
194	C	200	VAL	0	-0.064	-0.028	17.628	-0.027	-0.027	0.000	0.000	0.000	0.000
195	C	201	PHE	0	0.046	0.010	11.264	0.000	0.000	0.000	0.000	0.000	0.000
196	C	202	ASP	-1	-0.784	-0.884	15.582	-0.284	-0.284	0.000	0.000	0.000	0.000
197	C	203	ASP	-1	-0.868	-0.907	18.622	-0.173	-0.173	0.000	0.000	0.000	0.000
198	C	204	THR	0	-0.064	-0.073	20.535	0.021	0.021	0.000	0.000	0.000	0.000
199	C	205	LEU	0	0.013	0.011	18.228	0.026	0.026	0.000	0.000	0.000	0.000
200	C	206	LEU	0	-0.053	-0.030	17.789	-0.008	-0.008	0.000	0.000	0.000	0.000
201	C	207	ILE	0	-0.004	0.013	13.602	-0.008	-0.008	0.000	0.000	0.000	0.000
202	C	208	VAL	0	-0.006	-0.008	18.318	0.004	0.004	0.000	0.000	0.000	0.000
203	C	209	ASP	-1	-0.780	-0.836	18.777	0.308	0.308	0.000	0.000	0.000	0.000
204	C	210	PRO	0	0.016	0.018	15.376	0.025	0.025	0.000	0.000	0.000	0.000
205	C	211	THR	0	0.009	0.025	11.667	0.020	0.020	0.000	0.000	0.000	0.000
206	C	212	GLY	0	0.015	-0.010	12.649	-0.043	-0.043	0.000	0.000	0.000	0.000
207	C	213	GLU	-1	-0.850	-0.912	6.305	2.606	2.606	0.000	0.000	0.000	0.000
208	C	214	GLU	-1	-0.824	-0.902	9.067	0.132	0.132	0.000	0.000	0.000	0.000
209	C	215	GLU	-1	-0.852	-0.972	10.989	0.209	0.209	0.000	0.000	0.000	0.000
210	C	216	HIS	0	-0.062	-0.019	6.885	-0.468	-0.468	0.000	0.000	0.000	0.000
211	C	217	LEU	0	-0.114	-0.013	5.592	-0.193	-0.193	0.000	0.000	0.000	0.000
212	C	218	ALA	0	0.002	-0.022	9.335	-0.162	-0.162	0.000	0.000	0.000	0.000
213	C	219	THR	0	-0.002	-0.002	12.857	-0.045	-0.045	0.000	0.000	0.000	0.000
214	C	220	GLY	0	-0.049	-0.023	15.567	-0.008	-0.008	0.000	0.000	0.000	0.000
215	C	221	THR	0	0.034	0.032	18.022	0.004	0.004	0.000	0.000	0.000	0.000
216	C	222	LEU	0	-0.042	-0.034	19.878	-0.022	-0.022	0.000	0.000	0.000	0.000
217	C	223	THR	0	0.003	-0.001	23.124	0.010	0.010	0.000	0.000	0.000	0.000
218	C	224	ILE	0	-0.036	-0.027	25.385	-0.015	-0.015	0.000	0.000	0.000	0.000
219	C	225	VAL	0	0.024	0.009	28.914	0.008	0.008	0.000	0.000	0.000	0.000
220	C	226	MET	0	-0.096	-0.040	30.991	-0.012	-0.012	0.000	0.000	0.000	0.000
221	C	227	ASP	-1	-0.734	-0.899	34.837	0.067	0.067	0.000	0.000	0.000	0.000
222	C	228	GLU	-1	-0.775	-0.886	37.548	0.074	0.074	0.000	0.000	0.000	0.000
223	C	229	GLU	-1	-0.960	-0.971	39.357	0.043	0.043	0.000	0.000	0.000	0.000
224	C	230	GLY	0	-0.008	-0.001	37.544	-0.004	-0.004	0.000	0.000	0.000	0.000
225	C	231	LYS	1	0.828	0.902	38.577	-0.050	-0.050	0.000	0.000	0.000	0.000
226	C	232	LEU	0	-0.008	-0.032	34.335	0.005	0.005	0.000	0.000	0.000	0.000
227	C	233	CYS	0	0.036	0.048	34.590	0.000	0.000	0.000	0.000	0.000	0.000
228	C	234	CYS	0	-0.048	0.003	32.178	0.000	0.000	0.000	0.000	0.000	0.000
229	C	235	LEU	0	0.017	0.009	28.649	0.003	0.003	0.000	0.000	0.000	0.000
230	C	236	HIS	1	0.929	0.968	22.983	-0.139	-0.139	0.000	0.000	0.000	0.000
231	C	237	LYN	0	0.021	0.001	24.562	0.005	0.005	0.000	0.000	0.000	0.000
232	C	238	PRO	0	-0.017	0.023	21.463	-0.014	-0.014	0.000	0.000	0.000	0.000
233	C	239	GLY	0	0.013	0.000	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	240	GLY	0	0.068	0.013	21.505	0.005	0.005	0.000	0.000	0.000	0.000
235	C	241	SER	0	0.037	0.015	20.200	-0.017	-0.017	0.000	0.000	0.000	0.000
236	C	242	GLY	0	-0.091	-0.016	22.209	-0.012	-0.012	0.000	0.000	0.000	0.000
237	C	243	LEU	0	0.054	-0.004	24.449	0.003	0.003	0.000	0.000	0.000	0.000
238	C	244	THR	0	-0.039	-0.017	27.185	-0.007	-0.007	0.000	0.000	0.000	0.000
239	C	245	GLY	0	0.086	0.055	30.054	0.006	0.006	0.000	0.000	0.000	0.000
240	C	246	ALA	0	0.070	0.017	32.254	0.005	0.005	0.000	0.000	0.000	0.000
241	C	247	LYS	1	0.906	0.956	23.116	0.045	0.045	0.000	0.000	0.000	0.000
242	C	248	LEU	0	0.011	-0.004	28.084	0.006	0.006	0.000	0.000	0.000	0.000
243	C	249	GLN	0	0.014	-0.007	29.342	0.010	0.010	0.000	0.000	0.000	0.000
244	C	250	ASP	-1	-0.906	-0.912	27.126	0.020	0.020	0.000	0.000	0.000	0.000
245	C	251	CYS	0	-0.019	-0.017	26.108	0.006	0.006	0.000	0.000	0.000	0.000
246	C	252	MET	0	-0.038	-0.011	28.015	0.011	0.011	0.000	0.000	0.000	0.000
247	C	253	SER	0	-0.002	-0.013	31.553	0.006	0.006	0.000	0.000	0.000	0.000
248	C	254	ARG	1	0.887	0.924	26.705	-0.016	-0.016	0.000	0.000	0.000	0.000
249	C	255	ALA	0	0.047	0.036	28.350	0.009	0.009	0.000	0.000	0.000	0.000
250	C	256	VAL	0	0.008	-0.003	29.285	0.008	0.008	0.000	0.000	0.000	0.000
251	C	257	THR	0	-0.016	-0.008	30.371	0.003	0.003	0.000	0.000	0.000	0.000
252	C	258	ARG	1	0.895	0.954	25.963	-0.098	-0.098	0.000	0.000	0.000	0.000
253	C	259	HIS	0	0.022	0.023	29.405	0.005	0.005	0.000	0.000	0.000	0.000
254	C	260	LYN	0	-0.009	0.010	32.077	0.003	0.003	0.000	0.000	0.000	0.000
255	C	261	GLU	-1	-0.804	-0.894	28.377	0.118	0.118	0.000	0.000	0.000	0.000
256	C	262	VAL	0	0.081	0.041	28.918	0.001	0.001	0.000	0.000	0.000	0.000
257	C	263	LYS	1	0.827	0.904	31.874	-0.080	-0.080	0.000	0.000	0.000	0.000
258	C	264	LYS	1	0.796	0.895	35.066	-0.083	-0.083	0.000	0.000	0.000	0.000
259	C	265	LEU	0	0.021	0.013	29.707	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	266	MET	0	-0.037	0.001	33.875	0.006	0.006	0.000	0.000	0.000	0.000
261	C	267	ASP	-1	-0.860	-0.941	35.885	0.080	0.080	0.000	0.000	0.000	0.000
262	C	268	GLU	-1	-0.946	-0.974	36.642	0.082	0.082	0.000	0.000	0.000	0.000
263	C	269	VAL	0	-0.115	-0.059	35.468	0.000	0.000	0.000	0.000	0.000	0.000
264	C	270	ILE	0	-0.037	-0.001	38.608	-0.002	-0.002	0.000	0.000	0.000	0.000
265	C	271	LYS	1	0.962	0.961	42.032	-0.069	-0.069	0.000	0.000	0.000	0.000
266	C	272	SER	0	-0.023	-0.015	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
267	C	273	MET	0	0.035	0.016	34.794	0.000	0.000	0.000	0.000	0.000	0.000
268	C	274	LYS	1	0.968	1.017	39.958	-0.082	-0.082	0.000	0.000	0.000	0.000
269	C	275	PRO	0	-0.111	-0.046	42.253	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:7:THR)