FMO DATABASE

FMODB ID: 1NMMZ

Calculation Name: 1J2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJ28

Base Structure: X-ray

Registration Date: 2023-09-23

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2380663.924468
FMO2-HF: Nuclear repulsion	2302151.943148
FMO2-HF: Total energy	-78511.98132
FMO2-MP2: Total energy	-78743.47654

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.
-9.011	-2.921	5.652	-5.369	-6.376	-0.025

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 : 0.067 / q_NPA : 0.012

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	LEU	0	-0.032	-0.020	3.335	-1.323	0.377	0.002	-0.695	-1.008	0.002
4	A	4	ALA	0	0.045	0.031	3.172	0.419	1.202	0.044	-0.297	-0.531	0.000
5	A	5	ALA	0	0.018	0.006	4.818	0.729	0.857	-0.001	-0.011	-0.115	0.000
6	A	6	HIS	1	0.822	0.900	7.698	1.478	1.478	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.002	0.008	5.644	0.244	0.244	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.697	-0.805	9.470	-0.669	-0.669	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.048	-0.032	10.451	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.056	-0.045	12.125	0.107	0.107	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	-0.006	15.614	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.019	-0.005	18.359	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.799	0.920	21.683	0.264	0.264	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.027	0.001	23.771	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.006	0.001	26.412	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.018	-0.005	22.534	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.052	0.042	24.246	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.046	0.010	23.523	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.935	-0.955	22.978	-0.199	-0.199	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.773	-0.886	20.195	-0.274	-0.274	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.020	-0.019	18.744	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.022	-0.007	18.643	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.849	0.933	13.615	0.405	0.405	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.029	0.009	14.381	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.011	-0.025	13.687	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.937	-0.975	14.438	-0.361	-0.361	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.796	-0.884	10.590	-0.636	-0.636	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.026	-0.023	9.479	-0.188	-0.188	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.067	-0.027	10.015	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.885	-0.923	9.077	-0.576	-0.576	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.061	-0.063	5.040	0.040	0.040	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.016	0.004	5.003	-0.850	-0.785	-0.001	-0.002	-0.062	0.000
33	A	33	PHE	0	-0.044	-0.024	5.100	-0.279	-0.279	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.038	-0.022	8.034	0.241	0.241	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.019	0.004	10.720	0.172	0.172	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.034	0.006	12.166	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.052	-0.020	14.861	0.063	0.063	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.031	0.027	17.496	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.025	20.343	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.065	0.036	24.204	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.053	-0.028	26.438	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.020	-0.039	23.851	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.012	0.011	23.105	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.057	0.026	24.546	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.011	0.011	21.228	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.011	-0.002	19.320	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.824	0.905	20.101	0.333	0.333	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.015	-0.008	23.627	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.867	0.946	20.069	0.273	0.273	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.020	-0.022	18.033	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.033	0.026	20.379	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.007	-0.013	19.444	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.005	0.014	16.363	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.010	0.009	11.700	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.018	-0.005	12.300	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.899	0.945	13.605	0.734	0.734	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	-0.016	16.230	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.018	-0.013	16.569	0.041	0.041	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.002	-0.026	19.293	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.071	-0.031	22.047	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.028	0.016	24.451	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.054	0.013	28.139	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.039	0.003	23.271	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.022	-0.021	26.811	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.030	-0.016	28.363	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.055	0.044	31.454	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.039	-0.026	32.489	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.011	-0.010	32.382	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.874	-0.943	36.836	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.878	0.931	36.366	0.100	0.100	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.773	-0.881	36.484	-0.116	-0.116	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.028	-0.006	35.346	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.786	0.877	32.355	0.150	0.150	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.020	0.014	32.360	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	-0.004	33.710	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.876	-0.930	30.088	-0.194	-0.194	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.019	-0.001	29.039	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.033	0.021	29.557	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.052	-0.025	31.589	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.008	-0.009	26.491	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.004	-0.010	25.836	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.019	0.005	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.880	0.940	28.370	0.180	0.180	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.038	0.019	25.547	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.010	-0.006	22.772	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.775	-0.868	19.708	-0.388	-0.388	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.762	-0.853	18.018	-0.522	-0.522	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.002	-0.001	21.772	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.721	-0.838	19.756	-0.417	-0.417	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.017	0.025	23.087	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.038	-0.016	26.440	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.032	0.033	28.686	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.013	0.007	31.650	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.014	0.000	30.473	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.015	0.016	34.582	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.878	0.929	38.021	0.102	0.102	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.021	0.009	34.834	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.754	0.856	35.801	0.109	0.109	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.030	-0.011	38.474	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.015	0.000	39.910	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.849	-0.918	40.690	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.006	-0.023	36.918	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.866	-0.921	38.431	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.037	-0.026	37.195	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.045	-0.026	34.474	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.850	-0.939	35.209	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.018	0.006	36.291	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.791	-0.889	34.246	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.035	-0.018	30.434	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.833	0.918	32.735	0.124	0.124	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.012	-0.004	35.341	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.012	-0.022	29.674	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.743	0.853	27.061	0.207	0.207	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.871	-0.935	31.917	-0.128	-0.128	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.030	0.002	33.427	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.050	-0.022	28.201	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.018	0.016	29.364	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.054	-0.032	28.264	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.027	0.027	24.759	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.038	-0.014	20.237	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.006	0.005	23.075	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.749	0.849	17.456	0.475	0.475	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.010	-0.002	23.387	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.056	-0.034	23.312	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.021	-0.004	25.626	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.771	-0.846	26.204	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.039	-0.047	24.781	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.027	-0.008	27.622	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.000	-0.001	28.780	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.076	-0.026	30.733	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.028	-0.004	31.575	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	-0.005	30.691	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.847	-0.941	31.884	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.795	-0.856	34.400	-0.104	-0.104	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.004	0.007	27.929	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.003	-0.004	30.939	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.953	0.981	32.153	0.093	0.093	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.001	0.001	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.007	-0.002	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.776	-0.856	30.270	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.017	0.014	33.153	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.028	0.005	29.173	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.010	-0.009	28.626	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.785	0.904	30.753	0.105	0.105	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.033	0.019	33.427	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.004	-0.011	31.127	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.051	-0.023	26.575	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.766	-0.850	23.360	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.061	-0.042	17.240	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.024	0.030	22.785	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.825	0.898	19.707	0.336	0.336	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.012	-0.004	20.779	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.027	0.014	21.464	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.044	-0.072	22.045	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.059	-0.031	21.637	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.067	-0.040	22.286	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.048	0.045	25.953	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.050	-0.029	27.058	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.809	0.879	24.201	0.187	0.187	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.019	0.000	20.808	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.019	-0.003	18.375	0.023	0.023	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.013	-0.032	20.398	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.029	-0.001	17.268	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.826	-0.899	20.533	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.747	-0.821	22.415	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.031	-0.012	18.089	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.064	0.030	21.308	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.101	-0.041	23.215	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.019	-0.002	22.925	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.021	0.016	21.012	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.911	0.967	24.303	0.123	0.123	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.000	0.014	27.537	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.021	0.019	25.760	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.079	-0.047	27.728	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.003	-0.001	25.392	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.767	0.856	26.305	0.121	0.121	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.033	0.030	25.160	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.003	0.024	18.547	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.020	0.005	19.601	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.765	0.858	15.506	0.483	0.483	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.036	0.026	15.582	0.041	0.041	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.000	-0.015	16.159	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.078	0.050	17.423	0.049	0.049	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.001	-0.009	17.979	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.010	-0.008	11.730	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.886	0.944	13.537	0.382	0.382	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.761	-0.839	10.189	-0.369	-0.369	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.900	0.902	3.882	-0.487	-0.344	-0.001	-0.018	-0.124	0.000
189	A	189	GLU	-1	-0.816	-0.887	7.718	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.038	-0.071	10.730	0.030	0.030	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.008	8.648	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.010	0.005	7.436	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.807	0.892	10.477	0.228	0.228	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.013	0.002	13.457	0.033	0.033	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.015	-0.007	9.435	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.929	0.971	13.583	0.050	0.050	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.034	-0.011	15.509	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.011	0.000	17.125	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.049	-0.009	15.319	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.014	-0.025	14.894	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.740	0.835	12.915	0.526	0.526	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.034	0.009	9.386	0.079	0.079	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.024	0.005	13.030	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.037	-0.045	11.372	0.076	0.076	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.088	0.059	12.975	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.027	-0.008	11.269	0.033	0.033	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.030	0.027	8.500	-0.078	-0.078	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.077	0.032	6.733	-0.345	-0.345	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.009	0.005	6.791	-0.221	-0.221	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.092	-0.032	6.073	0.100	0.100	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.049	-0.026	2.077	-2.187	-1.218	4.579	-3.051	-2.498	-0.001
212	A	212	ALA	0	0.010	0.026	2.437	-5.877	-3.575	1.030	-1.295	-2.038	-0.026

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