FMO DATABASE

FMODB ID: 432KN

Calculation Name: 1J1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q15631

Base Structure: X-ray

Registration Date: 2023-06-20

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2574349.891144
FMO2-HF: Nuclear repulsion	2488291.725303
FMO2-HF: Total energy	-86058.165841
FMO2-MP2: Total energy	-86315.680637

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.
-15.701	-6.128	5.575	-5.396	-9.752	-0.028

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 : 0.003 / q_NPA : 0.010

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	VAL	0	0.043	-0.008	3.322	-2.145	0.787	0.036	-1.613	-1.356	0.007
4	A	4	SER	0	0.017	0.002	5.849	0.455	0.455	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.823	-0.871	2.630	-6.430	-3.373	0.699	-1.477	-2.279	-0.011
6	A	6	ILE	0	0.004	0.008	2.270	-2.965	-1.023	3.202	-1.321	-3.822	-0.001
7	A	7	PHE	0	-0.001	-0.021	3.217	0.590	0.315	0.032	0.555	-0.312	0.000
8	A	8	VAL	0	-0.018	0.001	6.076	0.276	0.276	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.895	-0.953	2.443	-6.927	-5.010	1.606	-1.540	-1.983	-0.023
10	A	10	LEU	0	-0.023	-0.022	5.478	0.573	0.573	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.027	0.001	7.767	0.222	0.222	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.041	0.028	9.245	0.156	0.156	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.024	-0.009	6.243	0.205	0.205	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.015	-0.006	11.003	0.107	0.107	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.020	-0.015	13.267	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.041	0.027	14.019	0.048	0.048	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.831	-0.907	15.198	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.004	-0.018	17.063	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.876	-0.918	18.830	-0.173	-0.173	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.043	-0.017	18.533	0.023	0.023	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.789	0.884	18.650	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.767	-0.868	23.388	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.843	-0.912	24.694	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.034	-0.016	24.636	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.812	0.884	24.307	0.104	0.104	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.915	0.969	28.661	0.076	0.076	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.014	-0.001	30.529	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.026	0.006	31.234	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.021	0.001	33.642	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.007	0.003	35.647	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.025	-0.004	35.386	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.844	-0.941	36.249	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.109	-0.052	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.007	0.000	41.078	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.033	0.015	41.758	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.868	0.927	39.709	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.812	-0.872	45.261	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.006	-0.001	44.871	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.006	-0.008	47.547	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.049	-0.030	49.416	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.061	-0.026	50.752	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.023	0.012	50.542	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.027	-0.023	51.894	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.002	-0.014	55.137	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.018	-0.018	57.224	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.076	-0.035	55.200	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.073	-0.030	58.789	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.002	0.007	63.079	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.009	0.007	66.420	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.024	-0.010	68.360	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.050	0.018	62.122	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.014	-0.017	64.458	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.843	-0.908	61.350	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.051	0.033	59.177	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.060	0.034	58.952	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.966	0.979	58.717	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.823	0.906	56.463	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	CYS	0	0.017	0.010	54.639	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.037	-0.012	53.896	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.986	0.989	53.752	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.023	-0.006	50.742	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.866	0.903	49.386	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.899	-0.940	48.997	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.797	0.887	45.509	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.070	0.011	43.894	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.014	0.021	43.765	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.009	-0.014	41.786	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.001	0.005	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.894	0.951	39.016	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.034	-0.005	38.155	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.017	-0.001	36.056	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.020	0.013	34.349	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.009	-0.010	33.439	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.011	-0.009	32.262	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	-0.014	29.136	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.801	0.891	28.652	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.065	-0.030	27.694	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.784	0.883	25.492	0.034	0.034	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.018	0.015	22.642	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.057	0.036	19.380	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.021	0.014	22.579	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.915	-0.951	19.463	0.167	0.167	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.042	-0.039	17.109	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.001	-0.015	22.614	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.041	-0.071	26.079	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.764	0.903	15.172	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.046	0.009	19.449	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.052	0.033	25.057	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.901	-0.967	25.856	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.057	-0.029	24.573	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.051	0.017	27.527	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.880	0.959	29.600	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.022	0.001	34.108	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.037	0.010	35.433	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.037	0.034	34.448	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.018	-0.015	37.632	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.878	0.949	40.138	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.005	-0.008	38.778	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.017	0.026	40.815	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.012	0.000	43.403	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.041	-0.019	44.498	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.009	0.013	45.596	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.035	-0.002	47.443	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.010	-0.012	49.316	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.029	-0.016	50.148	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.009	0.002	50.525	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.008	0.021	53.133	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.031	-0.023	55.110	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.920	-0.935	55.805	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.062	-0.053	56.080	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.883	-0.933	58.141	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.019	0.010	54.283	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.013	-0.011	49.598	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.022	0.014	47.528	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.056	0.029	46.523	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.789	0.865	38.270	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.802	-0.923	42.614	0.034	0.034	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.053	0.031	43.922	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.043	-0.027	42.192	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.002	-0.008	39.022	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.882	-0.927	41.201	0.028	0.028	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.076	-0.048	43.808	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.041	-0.018	39.675	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.058	-0.021	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.073	-0.022	35.307	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.680	-0.818	33.997	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.028	0.005	37.041	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.838	-0.898	36.066	0.052	0.052	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.812	0.905	35.669	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.851	-0.943	35.412	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.869	0.929	28.536	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.081	0.048	30.597	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.024	-0.013	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.040	0.040	31.793	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.025	0.032	34.243	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.765	-0.873	33.689	0.035	0.035	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.033	0.010	36.360	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.884	-0.953	36.555	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.798	-0.885	35.300	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.045	-0.031	38.627	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.040	0.008	41.684	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.037	-0.030	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.030	0.011	42.596	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.007	0.001	44.191	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.029	-0.008	44.927	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.058	-0.024	43.276	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.024	0.003	47.738	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.042	0.020	50.246	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.016	-0.031	50.729	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.812	-0.871	51.628	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.008	-0.006	53.462	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.018	-0.023	55.880	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.811	0.897	54.194	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.010	0.000	57.444	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.022	0.008	59.465	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.033	0.012	61.664	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.019	-0.030	59.894	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.024	0.002	63.565	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.013	0.004	65.160	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.038	-0.010	66.417	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.031	-0.002	66.176	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.001	0.000	68.286	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.858	-0.926	66.969	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.011	-0.014	68.174	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.012	-0.002	68.794	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.898	0.944	61.943	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.004	0.014	63.875	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.019	0.012	64.161	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	HIS	1	0.892	0.953	62.848	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.023	0.012	58.597	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.022	0.007	59.643	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.028	-0.011	60.813	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.032	0.014	53.562	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.006	-0.017	55.309	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.031	-0.021	56.183	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.914	-0.944	56.695	0.013	0.013	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.044	-0.025	51.327	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.822	-0.895	52.507	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.044	-0.034	53.632	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.002	0.000	52.062	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.003	-0.026	45.476	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.790	0.887	49.302	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.025	-0.002	50.452	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.049	-0.009	45.129	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.001	0.007	44.266	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.014	0.003	42.311	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.915	0.944	38.006	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.060	0.040	35.530	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.753	-0.897	36.772	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.035	0.010	37.063	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.008	0.002	39.310	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.977	0.988	41.367	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.847	0.907	40.115	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.894	0.946	41.003	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.011	0.003	45.217	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.842	-0.899	47.254	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.033	-0.009	48.866	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.025	0.021	50.644	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.860	0.902	51.882	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.027	-0.005	54.334	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.756	-0.841	53.004	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.022	-0.011	55.956	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.909	0.946	58.312	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.866	0.946	57.009	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.014	0.001	59.216	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.864	-0.924	61.982	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.890	-0.948	64.059	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.033	-0.004	64.042	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.015	-0.008	65.648	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.002	0.006	68.216	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.802	-0.897	69.730	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.039	-0.026	69.020	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.012	-0.003	72.243	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.065	-0.021	74.108	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.782	0.874	73.875	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.030	0.006	77.531	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.042	-0.020	73.651	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)