FMO DATABASE

FMODB ID: 537QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2577767.105661
FMO2-HF: Nuclear repulsion	2491708.398058
FMO2-HF: Total energy	-86058.707603
FMO2-MP2: Total energy	-86316.111779

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.
-18.228	-7.139	4.918	-6.557	-9.449	-0.047

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 : 0.005 / q_NPA : 0.013

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	0.038	-0.011	3.290	-1.997	0.548	0.051	-1.445	-1.151	0.005
4	A	4	SER	0	0.023	0.013	5.903	0.503	0.503	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.813	-0.868	2.467	-9.594	-5.018	2.457	-3.190	-3.842	-0.032
6	A	6	ILE	0	0.037	0.026	2.502	-1.919	-0.107	1.233	-0.588	-2.457	-0.001
7	A	7	PHE	0	-0.009	-0.018	3.610	0.333	0.473	0.012	0.057	-0.209	0.000
8	A	8	VAL	0	-0.017	0.001	6.581	0.304	0.304	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.908	-0.958	2.539	-7.237	-5.221	1.165	-1.391	-1.790	-0.019
10	A	10	LEU	0	-0.020	-0.018	5.973	0.496	0.496	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.033	-0.010	8.274	0.215	0.215	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.029	0.021	9.602	0.146	0.146	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.034	-0.022	6.373	0.211	0.211	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.028	-0.018	11.283	0.107	0.107	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.016	0.000	13.783	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.069	0.035	14.396	0.053	0.053	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.826	-0.896	15.601	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.025	-0.021	17.414	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.874	-0.929	18.698	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.028	-0.009	18.521	0.026	0.026	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.816	0.896	19.031	0.173	0.173	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.778	-0.866	23.722	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.829	-0.913	24.936	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.032	0.002	24.730	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.824	0.884	24.562	0.130	0.130	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.900	0.961	28.599	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.013	0.007	30.933	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.004	0.002	31.273	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.035	0.007	33.758	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.007	0.007	35.639	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.010	-0.001	35.418	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.818	-0.915	36.461	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.124	-0.059	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.019	0.006	41.162	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.050	0.020	41.561	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.845	0.914	39.394	0.046	0.046	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.798	-0.865	44.993	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.004	-0.009	45.028	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.008	0.005	47.510	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.026	-0.018	49.335	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.074	-0.030	50.498	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.009	0.007	50.732	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.017	-0.033	51.929	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.004	-0.006	54.980	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.006	-0.004	57.236	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.093	-0.033	55.343	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.065	-0.037	58.612	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.002	0.001	63.049	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.012	0.012	66.175	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.030	-0.011	68.495	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.006	-0.003	62.548	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.006	-0.013	64.382	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.820	-0.897	61.224	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.048	0.038	59.190	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.053	0.028	58.827	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.948	0.976	58.700	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.835	0.909	56.367	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	CYS	0	0.014	0.004	54.523	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.023	0.000	53.745	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.992	0.993	53.474	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.020	-0.002	50.543	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.819	0.872	49.188	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.903	-0.953	49.046	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.804	0.881	45.348	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.082	0.008	43.860	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.029	0.025	43.805	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.028	-0.012	41.775	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.003	0.012	40.153	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.894	0.953	38.968	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.031	0.000	38.079	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.002	-0.009	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.020	0.006	34.491	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.004	-0.007	33.364	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.009	-0.005	32.295	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.019	-0.018	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.813	0.880	28.634	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.062	-0.020	27.808	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.754	0.866	25.554	0.050	0.050	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.003	0.003	22.468	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.048	0.023	19.257	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.048	0.025	22.506	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.932	-0.955	19.424	0.117	0.117	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.033	-0.031	17.138	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.004	-0.007	22.675	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.055	-0.072	25.789	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.772	0.893	14.815	0.072	0.072	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.039	0.008	19.677	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.041	0.040	25.228	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.866	-0.938	26.179	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.055	-0.039	24.792	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.057	0.014	27.407	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.867	0.943	29.336	0.031	0.031	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.006	0.003	34.174	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.041	0.013	35.242	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.017	0.013	34.101	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.022	-0.001	37.542	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.810	0.893	40.209	0.027	0.027	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.001	0.008	38.897	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.009	0.014	40.670	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.017	0.000	43.324	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.023	-0.007	44.755	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.008	0.006	45.252	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.028	-0.003	47.219	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.020	-0.018	49.294	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.009	-0.009	49.955	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.026	0.016	50.568	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.007	0.026	53.167	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.033	-0.030	55.017	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.865	-0.897	55.502	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.081	-0.058	56.053	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.858	-0.915	58.092	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.018	0.012	54.398	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.010	-0.009	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.009	0.019	47.474	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.063	0.035	46.747	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.763	0.851	37.920	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.792	-0.909	42.346	0.023	0.023	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.070	0.042	43.776	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.036	-0.026	42.162	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.028	-0.030	39.045	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.901	-0.940	41.293	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.057	-0.035	43.881	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.033	-0.026	39.378	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.069	-0.028	39.965	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.047	-0.016	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.711	-0.802	34.105	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.057	0.035	36.474	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.821	-0.885	35.342	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.829	0.899	35.226	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.859	-0.932	35.669	0.042	0.042	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.889	0.943	28.568	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.074	0.037	30.493	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.003	0.012	30.064	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.040	-0.033	31.622	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.017	0.025	34.247	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.771	-0.871	33.667	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.045	0.016	36.203	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.841	-0.937	36.712	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.807	-0.895	35.377	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.039	-0.043	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.040	0.017	41.725	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.040	-0.037	40.283	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.011	-0.004	42.652	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.001	-0.004	44.138	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.025	-0.005	45.033	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.047	-0.019	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.021	0.002	47.830	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.054	0.028	50.247	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.019	-0.031	50.896	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.803	-0.858	51.782	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.001	-0.012	53.623	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.000	-0.032	55.847	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.808	0.901	54.348	0.017	0.017	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.008	0.000	57.270	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.022	0.009	59.492	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.057	0.025	61.963	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.009	-0.013	59.819	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.025	63.565	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.023	-0.012	65.170	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.053	-0.034	66.273	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.018	0.005	66.145	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.017	0.011	68.216	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.846	-0.916	66.735	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.043	0.012	67.840	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.011	0.004	68.313	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.847	0.899	61.935	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.000	0.015	63.701	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.029	0.020	64.189	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	HIS	1	0.873	0.950	62.708	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.038	0.019	58.502	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.002	-0.002	59.578	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.030	-0.016	60.813	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.042	0.022	53.370	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.020	-0.017	55.315	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.023	-0.015	56.019	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.912	-0.948	56.668	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.014	50.933	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.771	-0.863	52.249	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.045	-0.033	53.431	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.001	0.003	51.932	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.003	-0.031	45.369	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.793	0.888	49.259	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.016	0.003	50.092	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.037	-0.006	45.163	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.012	-0.004	44.106	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.011	-0.008	42.277	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.889	0.945	37.715	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.057	0.046	35.784	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.751	-0.873	37.305	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.052	-0.013	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.019	0.003	39.483	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.972	0.981	41.374	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.831	0.886	40.465	0.026	0.026	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.884	0.954	41.091	0.020	0.020	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.032	-0.024	45.401	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.859	-0.921	47.317	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.003	0.015	48.811	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.011	0.010	50.514	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.859	0.892	51.706	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.040	-0.009	54.514	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.739	-0.847	53.161	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.013	-0.001	55.938	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.914	0.951	58.286	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.834	0.933	56.506	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.039	-0.005	59.500	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.852	-0.924	62.244	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.875	-0.935	64.337	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.010	0.002	64.301	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.006	-0.009	65.627	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.008	-0.003	68.239	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.846	-0.893	69.810	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.002	-0.012	69.090	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.024	0.002	72.327	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.055	-0.027	74.225	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.779	0.858	73.446	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.022	0.008	77.558	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.052	-0.025	73.729	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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