FMO DATABASE

FMODB ID: L7JL9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3415004.488773
FMO2-HF: Nuclear repulsion	3310521.419822
FMO2-HF: Total energy	-104483.068951
FMO2-MP2: Total energy	-104783.665396

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.
1.179	-8.988	23.236	-4.339	-8.73	-0.023

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 : -0.007 / q_NPA : -0.015

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	-0.926	-0.978	2.201	-2.835	-0.169	1.718	-1.517	-2.867	-0.010
4	C	10	PRO	0	0.040	0.048	1.873	5.311	-7.843	21.519	-2.717	-5.649	-0.013
5	C	11	LEU	0	0.019	0.002	4.564	-0.292	-0.036	0.000	-0.100	-0.156	0.000
6	C	12	GLU	-1	-0.898	-1.005	7.486	0.075	0.075	0.000	0.000	0.000	0.000
7	C	13	TYR	0	0.027	0.030	6.993	-0.060	-0.060	0.000	0.000	0.000	0.000
8	C	14	TYR	0	0.077	0.027	7.611	-0.168	-0.168	0.000	0.000	0.000	0.000
9	C	15	ARG	1	1.012	1.011	9.319	-0.256	-0.256	0.000	0.000	0.000	0.000
10	C	16	ARG	1	0.778	0.926	11.786	-0.217	-0.217	0.000	0.000	0.000	0.000
11	C	17	PHE	0	-0.039	-0.058	9.878	-0.039	-0.039	0.000	0.000	0.000	0.000
12	C	18	LEU	0	0.094	0.051	13.248	-0.043	-0.043	0.000	0.000	0.000	0.000
13	C	19	LYS	1	0.839	0.923	16.214	-0.086	-0.086	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-1.067	-1.014	17.880	0.092	0.092	0.000	0.000	0.000	0.000
15	C	21	ASN	0	-0.072	-0.050	18.986	0.005	0.005	0.000	0.000	0.000	0.000
16	C	22	CYS	0	0.090	0.088	16.866	0.020	0.020	0.000	0.000	0.000	0.000
17	C	23	ARG	1	0.835	0.895	14.121	-0.174	-0.174	0.000	0.000	0.000	0.000
18	C	24	PRO	0	-0.056	-0.005	9.946	-0.033	-0.033	0.000	0.000	0.000	0.000
19	C	25	ASP	-1	-0.890	-0.974	12.615	0.303	0.303	0.000	0.000	0.000	0.000
20	C	26	GLY	0	-0.077	-0.033	14.769	-0.029	-0.029	0.000	0.000	0.000	0.000
21	C	27	ARG	1	0.761	0.893	16.639	-0.230	-0.230	0.000	0.000	0.000	0.000
22	C	28	GLU	-1	-0.774	-0.897	18.452	0.171	0.171	0.000	0.000	0.000	0.000
23	C	29	LEU	0	-0.020	-0.003	20.260	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	30	GLY	0	-0.087	-0.058	21.548	-0.014	-0.014	0.000	0.000	0.000	0.000
25	C	31	GLU	-1	-0.946	-0.983	20.272	0.141	0.141	0.000	0.000	0.000	0.000
26	C	32	PHE	0	-0.031	0.004	21.481	0.005	0.005	0.000	0.000	0.000	0.000
27	C	33	ARG	1	0.957	0.966	15.870	-0.158	-0.158	0.000	0.000	0.000	0.000
28	C	34	THR	0	-0.093	-0.036	21.932	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	35	THR	0	0.074	0.051	23.697	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	36	THR	0	-0.061	-0.035	26.186	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	37	VAL	0	0.047	0.016	28.257	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	38	ASN	0	-0.026	-0.006	30.322	0.001	0.001	0.000	0.000	0.000	0.000
33	C	39	ILE	0	0.013	0.023	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	40	GLY	0	0.016	-0.032	36.154	0.000	0.000	0.000	0.000	0.000	0.000
35	C	41	SER	0	-0.097	-0.085	34.111	0.000	0.000	0.000	0.000	0.000	0.000
36	C	42	ILE	0	-0.050	-0.010	33.493	0.001	0.001	0.000	0.000	0.000	0.000
37	C	43	SER	0	0.084	0.047	37.029	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	44	THR	0	-0.036	-0.011	38.904	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	45	ALA	0	-0.131	-0.128	38.257	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	46	ASP	-1	-0.813	-0.912	40.212	0.021	0.021	0.000	0.000	0.000	0.000
41	C	47	GLY	0	0.064	0.011	39.501	0.000	0.000	0.000	0.000	0.000	0.000
42	C	48	SER	0	-0.032	-0.012	34.771	0.001	0.001	0.000	0.000	0.000	0.000
43	C	49	ALA	0	0.002	0.012	32.797	0.001	0.001	0.000	0.000	0.000	0.000
44	C	50	LEU	0	-0.049	0.011	27.049	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	51	VAL	0	0.053	0.032	26.717	0.002	0.002	0.000	0.000	0.000	0.000
46	C	52	LYS	1	0.938	0.975	22.101	-0.118	-0.118	0.000	0.000	0.000	0.000
47	C	53	LEU	0	0.030	0.008	21.519	0.002	0.002	0.000	0.000	0.000	0.000
48	C	54	GLY	0	-0.034	-0.006	18.277	0.003	0.003	0.000	0.000	0.000	0.000
49	C	55	ASN	0	-0.113	-0.071	15.282	0.017	0.017	0.000	0.000	0.000	0.000
50	C	56	THR	0	0.170	0.065	17.331	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	57	THR	0	-0.065	-0.059	19.828	0.001	0.001	0.000	0.000	0.000	0.000
52	C	58	VAL	0	0.052	0.087	23.042	-0.005	-0.005	0.000	0.000	0.000	0.000
53	C	59	ILE	0	-0.063	-0.025	25.425	0.002	0.002	0.000	0.000	0.000	0.000
54	C	60	CYS	0	-0.057	0.016	29.001	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	61	GLY	0	-0.023	-0.038	31.628	0.001	0.001	0.000	0.000	0.000	0.000
56	C	62	VAL	0	0.055	0.013	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	63	LYS	1	0.838	0.961	37.336	-0.020	-0.020	0.000	0.000	0.000	0.000
58	C	64	ALA	0	0.011	0.000	40.349	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	65	GLU	-1	-0.907	-0.972	43.445	0.010	0.010	0.000	0.000	0.000	0.000
60	C	66	PHE	0	0.005	0.013	45.743	0.000	0.000	0.000	0.000	0.000	0.000
61	C	67	ALA	0	0.007	0.002	47.482	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	68	ALA	0	-0.087	-0.071	49.541	0.000	0.000	0.000	0.000	0.000	0.000
63	C	69	PRO	0	-0.073	0.018	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	70	SER	0	-0.001	-0.012	49.036	0.000	0.000	0.000	0.000	0.000	0.000
65	C	71	THR	0	0.011	-0.002	50.926	0.000	0.000	0.000	0.000	0.000	0.000
66	C	72	ASP	-1	-0.936	-0.969	50.332	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	73	ALA	0	-0.042	-0.023	49.781	0.000	0.000	0.000	0.000	0.000	0.000
68	C	74	PRO	0	0.011	0.004	51.807	0.000	0.000	0.000	0.000	0.000	0.000
69	C	75	ASP	-1	-0.853	-0.936	53.174	0.004	0.004	0.000	0.000	0.000	0.000
70	C	76	LYS	1	0.901	0.959	48.424	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	77	GLY	0	0.033	-0.034	47.221	0.000	0.000	0.000	0.000	0.000	0.000
72	C	78	TYR	0	-0.038	-0.047	44.161	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	79	VAL	0	0.106	0.027	38.598	0.001	0.001	0.000	0.000	0.000	0.000
74	C	80	VAL	0	-0.008	-0.014	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	81	PRO	0	-0.022	0.023	32.919	0.002	0.002	0.000	0.000	0.000	0.000
76	C	82	ASN	0	-0.010	-0.017	30.357	0.000	0.000	0.000	0.000	0.000	0.000
77	C	83	VAL	0	-0.021	0.031	25.342	0.004	0.004	0.000	0.000	0.000	0.000
78	C	84	ASP	-1	-0.890	-0.946	26.297	0.006	0.006	0.000	0.000	0.000	0.000
79	C	85	LEU	0	0.014	-0.012	20.370	0.005	0.005	0.000	0.000	0.000	0.000
80	C	86	PRO	0	0.018	0.039	23.144	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	87	PRO	0	-0.033	-0.029	20.312	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	88	LEU	0	-0.050	-0.006	19.963	0.008	0.008	0.000	0.000	0.000	0.000
83	C	89	CYS	0	-0.008	0.008	18.374	0.006	0.006	0.000	0.000	0.000	0.000
84	C	90	SER	0	0.030	-0.010	14.304	0.000	0.000	0.000	0.000	0.000	0.000
85	C	91	SER	0	0.072	0.028	14.765	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	92	ARG	1	0.888	0.975	8.732	0.082	0.082	0.000	0.000	0.000	0.000
87	C	93	PHE	0	0.009	-0.005	14.628	-0.022	-0.022	0.000	0.000	0.000	0.000
88	C	94	ARG	0	0.020	0.090	18.101	0.009	0.009	0.000	0.000	0.000	0.000
89	C	95	SER	0	0.010	-0.010	21.199	0.008	0.008	0.000	0.000	0.000	0.000
90	C	96	GLY	0	-0.021	-0.018	24.172	0.002	0.002	0.000	0.000	0.000	0.000
91	C	97	PRO	0	-0.037	-0.007	26.592	0.003	0.003	0.000	0.000	0.000	0.000
92	C	98	PRO	0	-0.020	-0.009	26.025	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	99	GLY	0	0.056	-0.018	22.212	-0.005	-0.005	0.000	0.000	0.000	0.000
94	C	100	GLU	-1	-0.899	-0.999	20.952	-0.058	-0.058	0.000	0.000	0.000	0.000
95	C	101	GLU	-1	-0.916	-0.971	18.365	-0.031	-0.031	0.000	0.000	0.000	0.000
96	C	102	ALA	0	-0.010	-0.005	21.924	0.009	0.009	0.000	0.000	0.000	0.000
97	C	103	GLN	0	0.000	0.000	23.376	0.005	0.005	0.000	0.000	0.000	0.000
98	C	104	VAL	0	0.032	0.043	23.625	0.006	0.006	0.000	0.000	0.000	0.000
99	C	105	ALA	0	0.063	0.024	24.115	0.004	0.004	0.000	0.000	0.000	0.000
100	C	106	SER	0	0.039	-0.017	26.102	0.004	0.004	0.000	0.000	0.000	0.000
101	C	107	GLN	0	-0.021	-0.006	29.020	0.004	0.004	0.000	0.000	0.000	0.000
102	C	108	PHE	0	-0.025	-0.033	25.865	0.002	0.002	0.000	0.000	0.000	0.000
103	C	109	ILE	0	0.063	0.009	27.587	0.002	0.002	0.000	0.000	0.000	0.000
104	C	110	ALA	0	0.099	0.048	31.072	0.001	0.001	0.000	0.000	0.000	0.000
105	C	111	ASH	0	0.026	0.039	31.072	0.000	0.000	0.000	0.000	0.000	0.000
106	C	112	VAL	0	-0.010	-0.005	30.725	0.001	0.001	0.000	0.000	0.000	0.000
107	C	113	ILE	0	-0.073	0.018	33.939	0.001	0.001	0.000	0.000	0.000	0.000
108	C	114	GLU	-1	-0.926	-1.006	36.476	0.006	0.006	0.000	0.000	0.000	0.000
109	C	115	ASN	0	-0.118	-0.046	34.337	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	116	SER	0	-0.125	-0.106	36.492	0.001	0.001	0.000	0.000	0.000	0.000
111	C	117	GLN	0	-0.039	-0.014	38.373	0.002	0.002	0.000	0.000	0.000	0.000
112	C	118	ILE	0	-0.023	0.005	37.641	0.001	0.001	0.000	0.000	0.000	0.000
113	C	119	ILE	0	0.029	-0.005	40.934	0.001	0.001	0.000	0.000	0.000	0.000
114	C	120	GLN	0	-0.014	-0.001	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	121	LYS	1	0.857	0.933	42.053	-0.005	-0.005	0.000	0.000	0.000	0.000
116	C	122	GLU	-1	-0.855	-0.934	47.190	0.006	0.006	0.000	0.000	0.000	0.000
117	C	123	ASP	-1	-0.957	-0.977	48.521	0.012	0.012	0.000	0.000	0.000	0.000
118	C	124	LEU	0	-0.058	0.025	44.077	0.000	0.000	0.000	0.000	0.000	0.000
119	C	125	CYS	0	-0.058	-0.040	48.682	0.000	0.000	0.000	0.000	0.000	0.000
120	C	126	ILE	0	0.065	0.024	50.848	0.000	0.000	0.000	0.000	0.000	0.000
121	C	127	SER	0	0.031	-0.016	53.673	0.000	0.000	0.000	0.000	0.000	0.000
122	C	128	PRO	0	0.047	0.000	55.617	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	129	GLY	0	0.037	0.032	55.418	0.000	0.000	0.000	0.000	0.000	0.000
124	C	130	LYS	1	0.842	0.935	55.099	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	131	LEU	0	-0.046	-0.008	53.451	0.000	0.000	0.000	0.000	0.000	0.000
126	C	132	VAL	0	-0.068	0.002	48.026	0.000	0.000	0.000	0.000	0.000	0.000
127	C	133	TRP	0	0.062	0.053	46.792	0.000	0.000	0.000	0.000	0.000	0.000
128	C	134	VAL	0	-0.004	-0.018	42.487	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	135	LEU	0	-0.066	-0.007	40.257	0.001	0.001	0.000	0.000	0.000	0.000
130	C	136	TYR	0	0.038	0.025	37.595	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	137	CYS	0	-0.059	-0.018	34.606	0.002	0.002	0.000	0.000	0.000	0.000
132	C	138	ASP	-1	-0.812	-0.920	32.155	0.015	0.015	0.000	0.000	0.000	0.000
133	C	139	LEU	0	-0.019	-0.013	28.252	0.004	0.004	0.000	0.000	0.000	0.000
134	C	140	ILE	0	-0.013	-0.002	25.246	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	141	CYS	0	0.036	0.001	19.542	0.010	0.010	0.000	0.000	0.000	0.000
136	C	142	LEU	0	-0.052	-0.074	22.030	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	143	ASP	-1	-0.916	-0.934	18.145	0.120	0.120	0.000	0.000	0.000	0.000
138	C	144	TYR	0	-0.031	-0.008	15.172	0.010	0.010	0.000	0.000	0.000	0.000
139	C	145	ASP	-1	-0.894	-0.946	11.773	0.205	0.205	0.000	0.000	0.000	0.000
140	C	146	GLY	0	0.060	0.032	14.555	0.022	0.022	0.000	0.000	0.000	0.000
141	C	147	ASN	0	-0.003	0.000	15.705	-0.018	-0.018	0.000	0.000	0.000	0.000
142	C	148	ILE	0	0.034	0.027	18.403	0.002	0.002	0.000	0.000	0.000	0.000
143	C	149	LEU	0	-0.020	-0.012	19.817	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	150	ASP	-1	-0.766	-0.872	22.636	0.049	0.049	0.000	0.000	0.000	0.000
145	C	151	ALA	0	0.013	-0.003	22.560	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	152	CYS	0	0.021	0.019	24.598	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	153	THR	0	-0.007	0.050	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	154	PHE	0	0.029	-0.001	28.408	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	155	ALA	0	0.045	0.019	28.000	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	156	LEU	0	0.016	-0.046	29.860	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	157	LEU	0	-0.017	0.004	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	158	ALA	0	0.036	0.012	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	159	ALA	0	-0.030	-0.024	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	160	LEU	0	0.018	-0.017	35.514	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	161	LYS	1	0.801	0.916	37.673	-0.027	-0.027	0.000	0.000	0.000	0.000
156	C	162	ASN	0	-0.011	0.059	38.255	0.000	0.000	0.000	0.000	0.000	0.000
157	C	163	VAL	0	0.029	0.024	39.846	0.000	0.000	0.000	0.000	0.000	0.000
158	C	164	GLN	0	-0.074	-0.069	42.216	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	165	LEU	0	0.013	0.015	45.684	0.000	0.000	0.000	0.000	0.000	0.000
160	C	166	PRO	0	-0.111	-0.047	48.602	0.000	0.000	0.000	0.000	0.000	0.000
161	C	167	GLU	-1	-0.855	-0.935	52.329	0.013	0.013	0.000	0.000	0.000	0.000
162	C	168	VAL	0	0.010	0.015	53.465	0.000	0.000	0.000	0.000	0.000	0.000
163	C	169	THR	0	-0.055	-0.029	56.113	0.000	0.000	0.000	0.000	0.000	0.000
164	C	170	ILE	0	0.009	0.017	58.834	0.000	0.000	0.000	0.000	0.000	0.000
165	C	171	ASN	0	-0.064	-0.042	61.675	0.000	0.000	0.000	0.000	0.000	0.000
166	C	172	GLU	-1	-0.965	-0.989	65.113	0.006	0.006	0.000	0.000	0.000	0.000
167	C	173	GLU	-1	-0.919	-0.946	64.229	0.004	0.004	0.000	0.000	0.000	0.000
168	C	174	THR	0	-0.043	-0.015	61.440	0.000	0.000	0.000	0.000	0.000	0.000
169	C	175	ALA	0	-0.007	-0.003	57.071	0.000	0.000	0.000	0.000	0.000	0.000
170	C	176	LEU	0	-0.064	-0.028	58.903	0.000	0.000	0.000	0.000	0.000	0.000
171	C	177	ALA	0	0.073	-0.014	54.466	0.000	0.000	0.000	0.000	0.000	0.000
172	C	178	GLU	-1	-0.903	-0.978	55.881	0.014	0.014	0.000	0.000	0.000	0.000
173	C	179	VAL	0	0.119	0.031	50.686	0.000	0.000	0.000	0.000	0.000	0.000
174	C	180	ASN	0	-0.080	-0.035	53.132	0.001	0.001	0.000	0.000	0.000	0.000
175	C	181	LEU	0	-0.101	0.044	54.861	0.000	0.000	0.000	0.000	0.000	0.000
176	C	182	LYS	1	0.919	0.963	55.874	-0.014	-0.014	0.000	0.000	0.000	0.000
177	C	183	LYS	1	1.013	1.016	48.620	-0.020	-0.020	0.000	0.000	0.000	0.000
178	C	184	LYS	1	0.876	0.916	52.068	-0.016	-0.016	0.000	0.000	0.000	0.000
179	C	185	SER	0	0.037	0.015	49.471	0.000	0.000	0.000	0.000	0.000	0.000
180	C	186	TYR	0	-0.061	0.014	45.827	0.000	0.000	0.000	0.000	0.000	0.000
181	C	187	LEU	0	0.064	0.061	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	188	ASN	0	-0.092	-0.047	43.975	0.001	0.001	0.000	0.000	0.000	0.000
183	C	189	ILE	0	0.017	0.019	38.797	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	190	ARG	1	0.893	0.930	43.183	-0.012	-0.012	0.000	0.000	0.000	0.000
185	C	191	THR	0	0.027	0.025	40.393	0.000	0.000	0.000	0.000	0.000	0.000
186	C	192	HIS	0	-0.024	-0.039	37.710	0.000	0.000	0.000	0.000	0.000	0.000
187	C	193	PRO	0	-0.017	0.030	34.888	0.003	0.003	0.000	0.000	0.000	0.000
188	C	194	VAL	0	0.018	-0.017	29.724	0.000	0.000	0.000	0.000	0.000	0.000
189	C	195	ALA	0	-0.068	-0.050	27.503	-0.003	-0.003	0.000	0.000	0.000	0.000
190	C	196	THR	0	0.021	-0.001	25.483	0.004	0.004	0.000	0.000	0.000	0.000
191	C	197	SER	0	0.058	0.013	20.746	-0.012	-0.012	0.000	0.000	0.000	0.000
192	C	198	PHE	0	-0.040	-0.017	20.862	0.014	0.014	0.000	0.000	0.000	0.000
193	C	199	ALA	0	0.034	0.026	15.774	-0.011	-0.011	0.000	0.000	0.000	0.000
194	C	200	VAL	0	-0.074	-0.029	17.683	0.015	0.015	0.000	0.000	0.000	0.000
195	C	201	PHE	0	0.003	0.001	11.870	0.004	0.004	0.000	0.000	0.000	0.000
196	C	202	ASP	-1	-0.790	-0.881	16.322	-0.009	-0.009	0.000	0.000	0.000	0.000
197	C	203	ASP	-1	-0.913	-0.936	19.162	0.016	0.016	0.000	0.000	0.000	0.000
198	C	204	THR	0	-0.132	-0.110	21.053	0.009	0.009	0.000	0.000	0.000	0.000
199	C	205	LEU	0	0.010	-0.001	18.865	0.006	0.006	0.000	0.000	0.000	0.000
200	C	206	LEU	0	-0.047	-0.026	18.348	0.008	0.008	0.000	0.000	0.000	0.000
201	C	207	ILE	0	-0.019	0.008	14.239	0.005	0.005	0.000	0.000	0.000	0.000
202	C	208	VAL	0	-0.007	-0.014	18.598	-0.019	-0.019	0.000	0.000	0.000	0.000
203	C	209	ASP	-1	-0.894	-0.924	18.750	0.138	0.138	0.000	0.000	0.000	0.000
204	C	210	PRO	0	0.074	0.039	15.254	0.020	0.020	0.000	0.000	0.000	0.000
205	C	211	THR	0	0.006	0.028	11.022	-0.027	-0.027	0.000	0.000	0.000	0.000
206	C	212	GLY	0	0.037	-0.019	11.764	-0.027	-0.027	0.000	0.000	0.000	0.000
207	C	213	GLU	-1	-0.948	-0.979	4.601	-0.711	-0.646	-0.001	-0.005	-0.058	0.000
208	C	214	GLU	-1	-0.855	-0.929	8.590	0.209	0.209	0.000	0.000	0.000	0.000
209	C	215	GLU	-1	-0.880	-1.001	10.853	0.005	0.005	0.000	0.000	0.000	0.000
210	C	216	HIS	0	0.018	0.046	6.295	-0.159	-0.159	0.000	0.000	0.000	0.000
211	C	217	LEU	0	-0.154	-0.025	6.224	-0.020	-0.020	0.000	0.000	0.000	0.000
212	C	218	ALA	0	0.011	-0.029	9.303	0.041	0.041	0.000	0.000	0.000	0.000
213	C	219	THR	0	-0.007	0.000	12.889	-0.039	-0.039	0.000	0.000	0.000	0.000
214	C	220	GLY	0	-0.047	-0.028	15.687	-0.013	-0.013	0.000	0.000	0.000	0.000
215	C	221	THR	0	0.041	0.037	17.655	0.012	0.012	0.000	0.000	0.000	0.000
216	C	222	LEU	0	-0.044	-0.036	19.665	-0.008	-0.008	0.000	0.000	0.000	0.000
217	C	223	THR	0	0.011	-0.001	22.917	0.005	0.005	0.000	0.000	0.000	0.000
218	C	224	ILE	0	-0.044	-0.028	25.078	-0.006	-0.006	0.000	0.000	0.000	0.000
219	C	225	VAL	0	0.050	0.020	28.653	0.005	0.005	0.000	0.000	0.000	0.000
220	C	226	MET	0	-0.122	-0.056	30.317	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	227	ASP	-1	-0.695	-0.894	34.545	0.021	0.021	0.000	0.000	0.000	0.000
222	C	228	GLU	-1	-0.787	-0.897	37.278	0.024	0.024	0.000	0.000	0.000	0.000
223	C	229	GLU	-1	-1.014	-1.012	39.064	0.016	0.016	0.000	0.000	0.000	0.000
224	C	230	GLY	0	-0.024	-0.010	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	231	LYS	1	0.887	0.949	38.415	-0.015	-0.015	0.000	0.000	0.000	0.000
226	C	232	LEU	0	-0.007	-0.034	34.094	0.000	0.000	0.000	0.000	0.000	0.000
227	C	233	CYS	0	0.008	0.046	33.952	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	234	CYS	0	-0.008	0.011	31.318	-0.003	-0.003	0.000	0.000	0.000	0.000
229	C	235	LEU	0	0.001	0.001	27.919	0.003	0.003	0.000	0.000	0.000	0.000
230	C	236	HIS	1	0.936	0.975	22.534	0.010	0.010	0.000	0.000	0.000	0.000
231	C	237	LYN	0	0.039	0.049	24.215	0.003	0.003	0.000	0.000	0.000	0.000
232	C	238	PRO	0	-0.032	0.016	21.087	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	239	GLY	0	0.003	-0.005	21.865	-0.008	-0.008	0.000	0.000	0.000	0.000
234	C	240	GLY	0	0.061	-0.038	21.441	-0.003	-0.003	0.000	0.000	0.000	0.000
235	C	241	SER	0	-0.027	-0.016	20.464	0.002	0.002	0.000	0.000	0.000	0.000
236	C	242	GLY	0	-0.054	0.001	22.457	-0.002	-0.002	0.000	0.000	0.000	0.000
237	C	243	LEU	0	0.053	0.003	25.004	0.005	0.005	0.000	0.000	0.000	0.000
238	C	244	THR	0	-0.089	-0.018	27.516	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	245	GLY	0	0.100	0.046	30.381	0.003	0.003	0.000	0.000	0.000	0.000
240	C	246	ALA	0	0.083	0.011	32.549	0.003	0.003	0.000	0.000	0.000	0.000
241	C	247	LYS	1	0.952	0.986	23.565	-0.036	-0.036	0.000	0.000	0.000	0.000
242	C	248	LEU	0	0.020	-0.011	28.422	0.004	0.004	0.000	0.000	0.000	0.000
243	C	249	GLN	0	0.048	0.000	29.581	0.005	0.005	0.000	0.000	0.000	0.000
244	C	250	ASP	-1	-0.915	-0.930	27.657	0.047	0.047	0.000	0.000	0.000	0.000
245	C	251	CYS	0	-0.050	-0.045	26.428	0.004	0.004	0.000	0.000	0.000	0.000
246	C	252	MET	0	-0.057	-0.006	28.184	0.001	0.001	0.000	0.000	0.000	0.000
247	C	253	SER	0	-0.004	-0.012	31.658	0.002	0.002	0.000	0.000	0.000	0.000
248	C	254	ARG	1	0.902	0.947	27.689	-0.058	-0.058	0.000	0.000	0.000	0.000
249	C	255	ALA	0	0.044	0.031	28.324	0.006	0.006	0.000	0.000	0.000	0.000
250	C	256	VAL	0	0.034	0.022	29.278	0.002	0.002	0.000	0.000	0.000	0.000
251	C	257	THR	0	-0.032	-0.014	30.505	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	258	ARG	1	0.974	0.998	26.245	-0.072	-0.072	0.000	0.000	0.000	0.000
253	C	259	HIS	0	0.047	0.037	29.300	0.001	0.001	0.000	0.000	0.000	0.000
254	C	260	LYN	0	-0.016	-0.046	31.862	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	261	GLU	-1	-0.824	-0.905	28.344	0.076	0.076	0.000	0.000	0.000	0.000
256	C	262	VAL	0	0.092	0.039	28.695	0.000	0.000	0.000	0.000	0.000	0.000
257	C	263	LYS	1	0.823	0.902	31.519	-0.033	-0.033	0.000	0.000	0.000	0.000
258	C	264	LYS	1	0.853	0.953	34.771	-0.042	-0.042	0.000	0.000	0.000	0.000
259	C	265	LEU	0	-0.005	0.026	29.130	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	266	MET	0	-0.035	-0.005	33.469	0.000	0.000	0.000	0.000	0.000	0.000
261	C	267	ASP	-1	-0.916	-0.986	35.364	0.034	0.034	0.000	0.000	0.000	0.000
262	C	268	GLU	-1	-0.925	-0.966	36.179	0.044	0.044	0.000	0.000	0.000	0.000
263	C	269	VAL	0	-0.138	-0.071	34.921	0.000	0.000	0.000	0.000	0.000	0.000
264	C	270	ILE	0	-0.038	0.014	38.029	-0.002	-0.002	0.000	0.000	0.000	0.000
265	C	271	LYS	1	0.965	0.952	41.458	-0.035	-0.035	0.000	0.000	0.000	0.000
266	C	272	SER	0	-0.006	-0.026	39.361	0.000	0.000	0.000	0.000	0.000	0.000
267	C	273	MET	0	-0.023	-0.005	34.439	0.000	0.000	0.000	0.000	0.000	0.000
268	C	274	LYS	1	0.935	1.030	39.346	-0.029	-0.029	0.000	0.000	0.000	0.000
269	C	275	PRO	0	-0.076	-0.031	41.539	-0.001	-0.001	0.000	0.000	0.000	0.000

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