FMO DATABASE

FMODB ID: 76LGK

Calculation Name: 3NRK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NRK

Chain ID: A

ChEMBL ID:

UniProt ID: Q72NB3

Base Structure: X-ray

Registration Date: 2023-09-24

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4192158.187177
FMO2-HF: Nuclear repulsion	4065011.985972
FMO2-HF: Total energy	-127146.201206
FMO2-MP2: Total energy	-127521.157347

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:50:LEU)

Summations of interaction energy for fragment #1(A:50:LEU)

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.
-0.446	1.601	-0.009	-0.896	-1.142	0.001

Interaction energy analysis for fragmet #1(A:50:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.008

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	52	ARG	1	0.780	0.870	3.880	1.325	3.372	-0.009	-0.896	-1.142	0.001
4	A	53	VAL	0	0.032	0.009	5.574	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	54	ILE	0	-0.037	-0.011	9.279	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	55	ALA	0	0.004	-0.018	10.904	0.025	0.025	0.000	0.000	0.000	0.000
7	A	56	THR	0	0.005	0.008	14.533	0.040	0.040	0.000	0.000	0.000	0.000
8	A	57	VAL	0	0.004	-0.007	17.186	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	58	GLY	0	0.039	0.022	20.707	0.010	0.010	0.000	0.000	0.000	0.000
10	A	59	THR	0	-0.050	-0.041	21.370	0.008	0.008	0.000	0.000	0.000	0.000
11	A	60	VAL	0	-0.006	0.019	17.831	0.031	0.031	0.000	0.000	0.000	0.000
12	A	61	SER	0	-0.023	-0.025	13.721	0.003	0.003	0.000	0.000	0.000	0.000
13	A	62	ILE	0	-0.005	0.010	12.640	0.010	0.010	0.000	0.000	0.000	0.000
14	A	63	SER	0	-0.031	-0.049	8.081	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	64	GLU	-1	-0.716	-0.848	4.932	-1.776	-1.776	0.000	0.000	0.000	0.000
16	A	65	LEU	0	0.040	0.018	7.327	0.058	0.058	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.793	-0.856	8.952	0.080	0.080	0.000	0.000	0.000	0.000
18	A	67	LEU	0	-0.042	-0.024	10.449	0.044	0.044	0.000	0.000	0.000	0.000
19	A	68	ASP	-1	-0.921	-0.952	7.927	-1.065	-1.065	0.000	0.000	0.000	0.000
20	A	69	ASP	-1	-0.906	-0.957	11.546	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	70	ALA	0	-0.059	-0.023	14.155	0.041	0.041	0.000	0.000	0.000	0.000
22	A	71	THR	0	-0.044	-0.037	13.929	0.020	0.020	0.000	0.000	0.000	0.000
23	A	72	GLU	-1	-0.813	-0.877	16.461	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	73	LYS	1	0.874	0.922	19.163	0.089	0.089	0.000	0.000	0.000	0.000
25	A	74	TYR	0	0.002	-0.036	19.020	0.015	0.015	0.000	0.000	0.000	0.000
26	A	75	ASN	0	-0.016	-0.017	18.603	0.014	0.014	0.000	0.000	0.000	0.000
27	A	76	ARG	1	0.716	0.819	22.194	0.142	0.142	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.003	-0.007	23.538	0.013	0.013	0.000	0.000	0.000	0.000
29	A	78	GLN	0	0.057	0.043	21.848	0.008	0.008	0.000	0.000	0.000	0.000
30	A	79	LYS	1	0.814	0.908	25.903	0.100	0.100	0.000	0.000	0.000	0.000
31	A	80	HIS	0	-0.003	0.003	28.884	0.008	0.008	0.000	0.000	0.000	0.000
32	A	81	LEU	0	-0.009	0.017	24.268	0.007	0.007	0.000	0.000	0.000	0.000
33	A	82	LYS	1	0.838	0.897	28.594	0.051	0.051	0.000	0.000	0.000	0.000
34	A	83	HIS	0	-0.034	-0.015	29.309	0.008	0.008	0.000	0.000	0.000	0.000
35	A	84	GLU	-1	-0.768	-0.856	22.664	-0.169	-0.169	0.000	0.000	0.000	0.000
36	A	85	ASP	-1	-0.797	-0.879	26.492	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	86	TYR	0	-0.034	-0.054	24.873	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.802	0.897	25.196	0.116	0.116	0.000	0.000	0.000	0.000
39	A	88	LYS	1	0.794	0.917	21.360	0.147	0.147	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.030	-0.059	17.465	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	90	PHE	0	0.003	-0.008	15.269	0.012	0.012	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.794	0.871	8.687	0.894	0.894	0.000	0.000	0.000	0.000
43	A	92	THR	0	0.018	-0.015	14.995	0.004	0.004	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.833	0.919	17.502	0.224	0.224	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.002	0.015	14.776	0.025	0.025	0.000	0.000	0.000	0.000
46	A	95	ILE	0	0.024	0.012	12.500	0.018	0.018	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.793	-0.879	16.365	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	97	PHE	0	-0.027	-0.012	19.276	0.028	0.028	0.000	0.000	0.000	0.000
49	A	98	LEU	0	0.001	-0.009	14.540	0.024	0.024	0.000	0.000	0.000	0.000
50	A	99	ILE	0	0.009	0.010	17.859	0.031	0.031	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.802	-0.884	20.216	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	101	ARG	1	0.757	0.849	21.238	0.084	0.084	0.000	0.000	0.000	0.000
53	A	102	ALA	0	0.062	0.028	19.763	0.016	0.016	0.000	0.000	0.000	0.000
54	A	103	ILE	0	0.004	0.011	21.910	0.017	0.017	0.000	0.000	0.000	0.000
55	A	104	VAL	0	-0.047	-0.020	25.142	0.010	0.010	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.875	-0.932	22.919	0.022	0.022	0.000	0.000	0.000	0.000
57	A	106	VAL	0	0.034	0.013	23.283	0.010	0.010	0.000	0.000	0.000	0.000
58	A	107	VAL	0	0.000	-0.001	25.894	0.005	0.005	0.000	0.000	0.000	0.000
59	A	108	ALA	0	-0.038	-0.029	28.507	0.001	0.001	0.000	0.000	0.000	0.000
60	A	109	GLU	-1	-0.925	-0.943	25.109	0.098	0.098	0.000	0.000	0.000	0.000
61	A	110	GLU	-1	-0.908	-0.963	28.893	0.029	0.029	0.000	0.000	0.000	0.000
62	A	111	GLU	-1	-0.901	-0.953	31.432	0.022	0.022	0.000	0.000	0.000	0.000
63	A	112	SER	0	-0.026	-0.008	32.502	0.000	0.000	0.000	0.000	0.000	0.000
64	A	113	ILE	0	-0.034	0.004	32.130	0.000	0.000	0.000	0.000	0.000	0.000
65	A	114	GLN	0	-0.032	-0.024	30.301	0.005	0.005	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.044	-0.037	28.793	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	116	ASN	0	-0.009	-0.012	28.352	0.002	0.002	0.000	0.000	0.000	0.000
68	A	117	GLU	-1	-0.772	-0.881	28.552	0.047	0.047	0.000	0.000	0.000	0.000
69	A	118	GLN	0	0.024	0.008	30.015	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	119	ARG	1	0.849	0.933	32.520	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	120	VAL	0	0.001	-0.001	28.555	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	121	ASP	-1	-0.807	-0.897	32.002	0.011	0.011	0.000	0.000	0.000	0.000
73	A	122	SER	0	-0.029	-0.028	34.418	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.795	-0.862	34.147	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	124	ILE	0	-0.035	-0.016	31.890	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	125	GLU	-1	-0.718	-0.841	36.233	0.001	0.001	0.000	0.000	0.000	0.000
77	A	126	LYS	1	0.816	0.906	38.518	0.004	0.004	0.000	0.000	0.000	0.000
78	A	127	ARG	1	0.769	0.856	34.055	0.017	0.017	0.000	0.000	0.000	0.000
79	A	128	MET	0	-0.043	-0.012	38.275	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	129	GLU	-1	-0.912	-0.958	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	130	VAL	0	-0.090	-0.040	43.358	0.000	0.000	0.000	0.000	0.000	0.000
82	A	131	MET	0	-0.077	-0.045	39.176	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.005	0.015	44.583	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	133	ILE	0	-0.083	-0.036	41.206	0.000	0.000	0.000	0.000	0.000	0.000
85	A	134	THR	0	0.020	0.012	44.589	0.002	0.002	0.000	0.000	0.000	0.000
86	A	135	ASN	0	-0.026	-0.022	41.168	0.001	0.001	0.000	0.000	0.000	0.000
87	A	136	ARG	1	0.810	0.845	33.931	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	137	LYS	1	1.020	1.019	36.708	0.013	0.013	0.000	0.000	0.000	0.000
89	A	138	GLN	0	0.019	0.002	38.012	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	139	PHE	0	0.038	0.030	34.958	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.870	-0.947	33.187	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	141	LYS	1	0.819	0.893	32.476	0.033	0.033	0.000	0.000	0.000	0.000
93	A	142	THR	0	-0.007	0.001	36.156	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	143	MET	0	0.011	0.021	33.145	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	144	GLU	-1	-0.777	-0.851	30.609	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	145	THR	0	-0.075	-0.046	32.650	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.053	-0.034	35.266	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	147	SER	0	-0.035	-0.022	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	148	GLY	0	-0.002	0.006	30.214	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	149	MET	0	-0.041	0.007	24.447	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	150	PRO	0	0.034	0.030	24.740	0.008	0.008	0.000	0.000	0.000	0.000
102	A	151	PHE	0	0.080	0.027	27.062	0.000	0.000	0.000	0.000	0.000	0.000
103	A	152	GLU	-1	-0.888	-0.956	24.789	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	153	LEU	0	-0.001	0.005	20.800	0.004	0.004	0.000	0.000	0.000	0.000
105	A	154	TRP	0	0.016	-0.001	24.316	0.004	0.004	0.000	0.000	0.000	0.000
106	A	155	VAL	0	0.027	0.014	26.215	0.003	0.003	0.000	0.000	0.000	0.000
107	A	156	THR	0	-0.021	-0.024	22.189	0.003	0.003	0.000	0.000	0.000	0.000
108	A	157	GLU	-1	-0.786	-0.860	24.591	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	158	LEU	0	-0.026	-0.004	26.951	0.002	0.002	0.000	0.000	0.000	0.000
110	A	159	PRO	0	0.031	0.009	25.640	0.001	0.001	0.000	0.000	0.000	0.000
111	A	160	TYR	0	0.070	0.037	26.043	0.000	0.000	0.000	0.000	0.000	0.000
112	A	161	GLN	0	0.042	0.022	27.945	0.004	0.004	0.000	0.000	0.000	0.000
113	A	162	ILE	0	-0.017	-0.006	31.330	0.001	0.001	0.000	0.000	0.000	0.000
114	A	163	LYS	1	0.832	0.918	25.737	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	164	LYS	1	0.816	0.902	31.059	0.043	0.043	0.000	0.000	0.000	0.000
116	A	165	GLY	0	0.012	0.006	32.624	0.000	0.000	0.000	0.000	0.000	0.000
117	A	166	GLN	0	0.018	0.000	34.738	0.005	0.005	0.000	0.000	0.000	0.000
118	A	167	LEU	0	0.029	0.018	30.808	0.001	0.001	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.036	-0.026	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	169	GLN	0	-0.067	-0.018	37.834	0.001	0.001	0.000	0.000	0.000	0.000
121	A	170	LEU	0	-0.046	-0.009	36.901	0.001	0.001	0.000	0.000	0.000	0.000
122	A	171	LYS	1	0.868	0.938	33.430	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	172	ILE	0	-0.039	0.001	34.469	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	173	ALA	0	0.003	0.011	38.722	0.001	0.001	0.000	0.000	0.000	0.000
125	A	174	VAL	0	0.012	-0.001	41.414	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	175	PRO	0	-0.018	-0.001	43.316	0.001	0.001	0.000	0.000	0.000	0.000
127	A	176	PRO	0	0.038	-0.005	46.990	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	177	PRO	0	-0.072	-0.017	47.471	0.000	0.000	0.000	0.000	0.000	0.000
129	A	178	ASN	0	0.039	0.021	49.896	0.001	0.001	0.000	0.000	0.000	0.000
130	A	179	GLU	-1	-0.706	-0.847	53.420	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	180	GLN	0	0.025	0.004	55.033	0.000	0.000	0.000	0.000	0.000	0.000
132	A	181	GLU	-1	-0.780	-0.863	48.478	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	182	ILE	0	-0.007	0.001	52.093	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	183	ARG	1	0.867	0.897	53.555	0.015	0.015	0.000	0.000	0.000	0.000
135	A	184	SER	0	-0.040	-0.012	52.470	0.000	0.000	0.000	0.000	0.000	0.000
136	A	185	TRP	0	0.081	0.034	46.894	0.000	0.000	0.000	0.000	0.000	0.000
137	A	186	TYR	0	-0.001	-0.024	51.690	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	187	ASN	0	-0.064	-0.041	54.693	0.000	0.000	0.000	0.000	0.000	0.000
139	A	188	GLN	0	0.008	0.008	50.410	0.001	0.001	0.000	0.000	0.000	0.000
140	A	189	ASN	0	-0.006	0.005	48.891	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	190	LYS	1	0.877	0.923	52.051	0.025	0.025	0.000	0.000	0.000	0.000
142	A	191	ASP	-1	-0.844	-0.906	50.319	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	192	LYS	1	0.802	0.886	47.141	0.037	0.037	0.000	0.000	0.000	0.000
144	A	193	VAL	0	-0.045	0.001	51.718	0.001	0.001	0.000	0.000	0.000	0.000
145	A	194	GLY	0	0.036	0.028	54.520	0.001	0.001	0.000	0.000	0.000	0.000
146	A	195	PHE	0	-0.028	-0.035	56.220	0.001	0.001	0.000	0.000	0.000	0.000
147	A	196	GLU	-1	-0.765	-0.847	59.800	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	197	ILE	0	-0.018	-0.026	62.403	0.000	0.000	0.000	0.000	0.000	0.000
149	A	198	ARG	1	0.814	0.912	65.304	0.014	0.014	0.000	0.000	0.000	0.000
150	A	199	TYR	0	0.024	-0.002	65.999	0.000	0.000	0.000	0.000	0.000	0.000
151	A	200	ARG	1	0.824	0.903	70.629	0.013	0.013	0.000	0.000	0.000	0.000
152	A	201	ILE	0	-0.035	-0.027	68.972	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	202	ILE	0	0.010	0.012	72.890	0.001	0.001	0.000	0.000	0.000	0.000
154	A	203	SER	0	-0.023	-0.047	71.638	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	204	ILE	0	0.030	0.024	73.629	0.001	0.001	0.000	0.000	0.000	0.000
156	A	205	ALA	0	-0.007	-0.011	73.384	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	206	PRO	0	-0.014	-0.005	72.352	0.000	0.000	0.000	0.000	0.000	0.000
158	A	207	GLU	-1	-0.833	-0.913	75.411	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	208	ASN	0	-0.017	-0.003	76.367	0.000	0.000	0.000	0.000	0.000	0.000
160	A	209	ASP	-1	-0.879	-0.946	72.451	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	210	SER	0	-0.011	0.003	73.360	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	211	ILE	0	0.061	0.011	72.030	0.000	0.000	0.000	0.000	0.000	0.000
163	A	212	GLN	0	0.042	0.016	75.149	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	213	GLU	-1	-0.746	-0.823	76.509	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	214	GLU	-1	-0.749	-0.837	70.785	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.050	-0.024	74.917	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	216	ARG	1	0.747	0.840	77.078	0.010	0.010	0.000	0.000	0.000	0.000
168	A	217	LEU	0	0.021	0.012	75.757	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	TYR	0	0.010	0.026	72.746	0.000	0.000	0.000	0.000	0.000	0.000
170	A	219	LYS	1	0.886	0.950	75.807	0.013	0.013	0.000	0.000	0.000	0.000
171	A	220	GLU	-1	-0.813	-0.910	79.343	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.043	0.009	74.510	0.000	0.000	0.000	0.000	0.000	0.000
173	A	222	SER	0	-0.008	-0.016	76.645	0.000	0.000	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.829	-0.889	78.056	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	224	ILE	0	-0.013	0.016	78.611	0.000	0.000	0.000	0.000	0.000	0.000
176	A	225	ARG	1	0.794	0.878	72.115	0.017	0.017	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.843	0.901	78.260	0.013	0.013	0.000	0.000	0.000	0.000
178	A	227	SER	0	-0.018	-0.021	81.200	0.000	0.000	0.000	0.000	0.000	0.000
179	A	228	ILE	0	-0.061	-0.027	77.341	0.000	0.000	0.000	0.000	0.000	0.000
180	A	229	LEU	0	-0.044	-0.023	76.483	0.000	0.000	0.000	0.000	0.000	0.000
181	A	230	ALA	0	-0.028	0.005	80.514	0.000	0.000	0.000	0.000	0.000	0.000
182	A	231	ASP	-1	-0.734	-0.834	83.704	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	232	PRO	0	-0.004	0.007	79.923	0.000	0.000	0.000	0.000	0.000	0.000
184	A	233	SER	0	-0.050	-0.056	80.997	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	SER	0	-0.025	-0.048	83.347	0.000	0.000	0.000	0.000	0.000	0.000
186	A	235	PHE	0	-0.038	-0.013	74.388	0.000	0.000	0.000	0.000	0.000	0.000
187	A	236	ALA	0	-0.032	-0.020	80.015	0.000	0.000	0.000	0.000	0.000	0.000
188	A	237	LEU	0	0.022	0.018	81.326	0.000	0.000	0.000	0.000	0.000	0.000
189	A	238	ILE	0	0.003	-0.014	80.405	0.000	0.000	0.000	0.000	0.000	0.000
190	A	239	ALA	0	-0.014	-0.003	77.603	0.000	0.000	0.000	0.000	0.000	0.000
191	A	240	GLY	0	0.045	0.023	79.199	0.000	0.000	0.000	0.000	0.000	0.000
192	A	241	SER	0	-0.013	0.000	81.905	0.000	0.000	0.000	0.000	0.000	0.000
193	A	242	PRO	0	-0.016	-0.035	81.884	0.000	0.000	0.000	0.000	0.000	0.000
194	A	243	ARG	1	0.892	0.942	80.604	0.011	0.011	0.000	0.000	0.000	0.000
195	A	244	ASN	0	0.006	0.016	75.864	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	245	ASP	-1	-0.749	-0.860	72.576	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	246	PRO	0	0.024	0.003	75.855	0.000	0.000	0.000	0.000	0.000	0.000
198	A	247	ALA	0	0.023	0.018	72.528	0.000	0.000	0.000	0.000	0.000	0.000
199	A	248	LEU	0	-0.072	-0.030	71.454	0.000	0.000	0.000	0.000	0.000	0.000
200	A	249	ARG	1	0.879	0.957	75.095	0.009	0.009	0.000	0.000	0.000	0.000
201	A	250	ALA	0	0.023	0.014	77.570	0.000	0.000	0.000	0.000	0.000	0.000
202	A	251	ARG	1	0.884	0.947	70.863	0.011	0.011	0.000	0.000	0.000	0.000
203	A	252	ARG	1	0.969	0.986	76.697	0.010	0.010	0.000	0.000	0.000	0.000
204	A	253	GLY	0	0.058	0.007	75.449	0.000	0.000	0.000	0.000	0.000	0.000
205	A	254	MET	0	-0.107	-0.028	72.766	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	255	VAL	0	-0.026	-0.010	66.906	0.001	0.001	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.800	-0.910	69.528	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	257	TRP	0	-0.040	-0.027	65.819	0.000	0.000	0.000	0.000	0.000	0.000
209	A	258	ILE	0	0.045	0.042	61.811	0.000	0.000	0.000	0.000	0.000	0.000
210	A	259	SER	0	0.021	-0.002	57.063	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	260	SER	0	0.046	0.009	58.195	0.001	0.001	0.000	0.000	0.000	0.000
212	A	261	PHE	0	0.088	0.036	50.387	0.000	0.000	0.000	0.000	0.000	0.000
213	A	262	ASP	-1	-0.822	-0.879	55.624	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	263	LEU	0	0.015	0.008	57.752	0.001	0.001	0.000	0.000	0.000	0.000
215	A	264	TYR	0	-0.004	-0.011	52.724	0.000	0.000	0.000	0.000	0.000	0.000
216	A	265	LYS	1	0.802	0.892	53.088	0.022	0.022	0.000	0.000	0.000	0.000
217	A	266	TYR	0	-0.018	0.001	56.748	0.001	0.001	0.000	0.000	0.000	0.000
218	A	267	SER	0	-0.079	-0.055	60.354	0.000	0.000	0.000	0.000	0.000	0.000
219	A	268	LYS	1	0.911	0.951	55.267	0.019	0.019	0.000	0.000	0.000	0.000
220	A	269	ILE	0	0.003	0.020	58.392	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	270	THR	0	-0.013	-0.028	61.290	0.000	0.000	0.000	0.000	0.000	0.000
222	A	271	ALA	0	0.008	0.010	59.210	0.000	0.000	0.000	0.000	0.000	0.000
223	A	272	THR	0	-0.044	-0.045	57.071	0.000	0.000	0.000	0.000	0.000	0.000
224	A	273	ILE	0	-0.024	-0.001	59.979	0.000	0.000	0.000	0.000	0.000	0.000
225	A	274	ALA	0	0.011	-0.003	63.613	0.000	0.000	0.000	0.000	0.000	0.000
226	A	275	ALA	0	-0.009	-0.005	59.640	0.000	0.000	0.000	0.000	0.000	0.000
227	A	276	PRO	0	0.012	0.003	60.505	0.000	0.000	0.000	0.000	0.000	0.000
228	A	277	LEU	0	-0.016	0.021	62.464	0.000	0.000	0.000	0.000	0.000	0.000
229	A	278	PRO	0	0.046	0.030	66.127	0.000	0.000	0.000	0.000	0.000	0.000
230	A	279	ASN	0	0.036	-0.014	68.177	0.001	0.001	0.000	0.000	0.000	0.000
231	A	280	GLY	0	-0.007	0.004	70.531	0.000	0.000	0.000	0.000	0.000	0.000
232	A	281	GLY	0	-0.011	0.003	70.781	0.000	0.000	0.000	0.000	0.000	0.000
233	A	282	VAL	0	0.007	-0.011	71.555	0.000	0.000	0.000	0.000	0.000	0.000
234	A	283	SER	0	0.007	0.001	68.594	0.000	0.000	0.000	0.000	0.000	0.000
235	A	284	GLU	-1	-0.789	-0.886	68.695	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	285	VAL	0	-0.001	0.003	70.363	0.000	0.000	0.000	0.000	0.000	0.000
237	A	286	PHE	0	-0.003	-0.003	66.073	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	287	ARG	1	0.789	0.858	66.807	0.016	0.016	0.000	0.000	0.000	0.000
239	A	288	ASP	-1	-0.766	-0.871	65.550	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	289	GLU	-1	-0.678	-0.804	59.530	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	290	ARG	1	0.797	0.899	63.389	0.013	0.013	0.000	0.000	0.000	0.000
242	A	291	LYS	1	0.884	0.919	66.228	0.015	0.015	0.000	0.000	0.000	0.000
243	A	292	ARG	1	0.776	0.872	68.112	0.013	0.013	0.000	0.000	0.000	0.000
244	A	293	TYR	0	0.016	0.005	69.808	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	294	CYS	0	-0.067	-0.030	68.951	0.001	0.001	0.000	0.000	0.000	0.000
246	A	295	ILE	0	0.033	0.029	71.768	0.000	0.000	0.000	0.000	0.000	0.000
247	A	296	LEU	0	-0.026	-0.006	66.786	0.001	0.001	0.000	0.000	0.000	0.000
248	A	297	LYS	1	0.906	0.949	71.532	0.014	0.014	0.000	0.000	0.000	0.000
249	A	298	ILE	0	-0.027	0.010	67.151	0.001	0.001	0.000	0.000	0.000	0.000
250	A	299	GLU	-1	-0.802	-0.883	70.490	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	300	GLY	0	0.017	0.009	70.274	0.001	0.001	0.000	0.000	0.000	0.000
252	A	301	LYS	1	0.827	0.895	63.159	0.022	0.022	0.000	0.000	0.000	0.000
253	A	302	ARG	1	0.850	0.930	64.163	0.016	0.016	0.000	0.000	0.000	0.000
254	A	303	PRO	0	0.060	0.025	60.384	0.000	0.000	0.000	0.000	0.000	0.000
255	A	304	THR	0	-0.045	-0.023	57.199	0.001	0.001	0.000	0.000	0.000	0.000
256	A	305	PRO	0	0.030	0.015	59.950	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	306	MET	0	0.001	0.013	57.056	0.000	0.000	0.000	0.000	0.000	0.000
258	A	307	GLU	-1	-0.870	-0.940	57.872	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	308	ASN	0	-0.051	-0.029	59.235	0.001	0.001	0.000	0.000	0.000	0.000
260	A	309	LEU	0	0.031	0.022	54.070	0.000	0.000	0.000	0.000	0.000	0.000
261	A	310	ARG	1	0.810	0.916	53.858	0.014	0.014	0.000	0.000	0.000	0.000
262	A	311	GLY	0	0.087	0.035	52.847	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	312	GLY	0	-0.003	-0.001	50.191	0.000	0.000	0.000	0.000	0.000	0.000
264	A	313	ILE	0	-0.001	-0.008	49.053	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	314	GLN	0	-0.009	-0.018	48.893	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	315	ASN	0	-0.006	-0.003	46.627	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	316	ILE	0	-0.037	0.000	44.237	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	317	LEU	0	0.030	0.004	43.893	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	318	TYR	0	-0.078	-0.051	42.125	0.000	0.000	0.000	0.000	0.000	0.000
270	A	319	ARG	1	0.958	0.971	40.259	0.027	0.027	0.000	0.000	0.000	0.000
271	A	320	ASP	-1	-0.901	-0.944	39.500	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	321	LYS	1	0.814	0.902	39.661	0.020	0.020	0.000	0.000	0.000	0.000
273	A	322	GLU	-1	-0.839	-0.890	38.073	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	323	GLU	-1	-0.859	-0.916	33.129	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	324	ASP	-1	-0.850	-0.913	34.747	-0.058	-0.058	0.000	0.000	0.000	0.000
276	A	325	THR	0	-0.106	-0.076	35.849	0.000	0.000	0.000	0.000	0.000	0.000
277	A	326	PHE	0	0.076	0.031	29.834	0.000	0.000	0.000	0.000	0.000	0.000
278	A	327	HIS	0	0.050	0.035	28.388	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	328	ARG	1	0.830	0.887	31.314	0.027	0.027	0.000	0.000	0.000	0.000
280	A	329	TRP	0	0.087	0.048	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	330	LEU	0	-0.008	0.010	27.011	0.002	0.002	0.000	0.000	0.000	0.000
282	A	331	LYS	1	0.865	0.916	27.678	0.079	0.079	0.000	0.000	0.000	0.000
283	A	332	GLU	-1	-0.837	-0.903	29.883	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	333	SER	0	0.070	0.024	28.540	0.004	0.004	0.000	0.000	0.000	0.000
285	A	334	ARG	1	0.690	0.805	22.016	0.109	0.109	0.000	0.000	0.000	0.000
286	A	335	ALA	0	-0.067	-0.028	26.344	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	336	GLU	-1	-0.972	-0.969	29.059	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	337	ILE	0	-0.003	-0.004	24.697	0.008	0.008	0.000	0.000	0.000	0.000
289	A	338	PRO	0	-0.020	-0.016	24.134	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	339	ILE	0	0.023	0.019	20.114	0.004	0.004	0.000	0.000	0.000	0.000
291	A	340	GLN	0	-0.030	0.001	16.840	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	341	ILE	0	0.001	0.002	14.908	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	342	PHE	0	-0.011	-0.006	11.394	0.035	0.035	0.000	0.000	0.000	0.000
294	A	343	ASP	-1	-0.752	-0.861	10.037	-0.780	-0.780	0.000	0.000	0.000	0.000
295	A	344	GLU	-1	-0.758	-0.880	11.548	-0.174	-0.174	0.000	0.000	0.000	0.000
296	A	345	ALA	0	-0.036	-0.002	12.217	0.044	0.044	0.000	0.000	0.000	0.000
297	A	346	TYR	0	0.023	0.003	13.784	0.056	0.056	0.000	0.000	0.000	0.000
298	A	347	ARG	1	0.842	0.907	15.257	0.173	0.173	0.000	0.000	0.000	0.000
299	A	348	LYS	1	0.821	0.901	16.379	0.227	0.227	0.000	0.000	0.000	0.000
300	A	349	GLU	-1	-0.803	-0.829	18.033	-0.258	-0.258	0.000	0.000	0.000	0.000
301	A	350	ASN	0	-0.078	-0.066	18.673	0.037	0.037	0.000	0.000	0.000	0.000
302	A	351	LYS	1	0.886	0.946	21.617	0.145	0.145	0.000	0.000	0.000	0.000
303	A	352	ILE	0	0.021	0.018	19.033	0.017	0.017	0.000	0.000	0.000	0.000
304	A	353	PRO	0	0.001	0.010	20.716	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	354	LEU	0	-0.027	-0.013	17.942	0.002	0.002	0.000	0.000	0.000	0.000
306	A	355	LYS	1	0.826	0.894	22.053	0.014	0.014	0.000	0.000	0.000	0.000
307	A	356	GLU	-1	-0.812	-0.909	23.930	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	357	GLU	-1	-0.861	-0.913	21.772	-0.102	-0.102	0.000	0.000	0.000	0.000
309	A	358	THR	0	-0.071	-0.043	25.368	0.001	0.001	0.000	0.000	0.000	0.000
310	A	359	PHE	0	0.003	-0.001	28.537	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	360	HIS	0	0.013	-0.005	26.524	0.008	0.008	0.000	0.000	0.000	0.000
312	A	361	LEU	0	-0.031	0.012	31.601	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:LEU)