FMO DATABASE

FMODB ID: 6N28Z

Calculation Name: 5JKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JKJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1B1

Base Structure: X-ray

Registration Date: 2023-09-19

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6002832.113196
FMO2-HF: Nuclear repulsion	5861419.167128
FMO2-HF: Total energy	-141412.946068
FMO2-MP2: Total energy	-141828.097572

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:25:MET)

Summations of interaction energy for fragment #1(A:25: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.
-6.6	0.857	6.309	-4.217	-9.55	-0.027

Interaction energy analysis for fragmet #1(A:25:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.009

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	27	GLU	-1	-0.919	-0.957	3.335	-3.178	-0.451	0.038	-1.303	-1.462	0.003
4	A	28	LYS	1	0.722	0.857	5.651	0.607	0.607	0.000	0.000	0.000	0.000
5	A	29	ARG	1	0.946	0.985	8.471	1.758	1.758	0.000	0.000	0.000	0.000
6	A	30	VAL	0	0.029	-0.001	11.815	0.108	0.108	0.000	0.000	0.000	0.000
7	A	31	PHE	0	-0.023	-0.005	15.449	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.910	-0.967	18.633	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	33	MET	0	-0.030	0.004	22.007	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	34	PRO	0	0.001	0.003	25.491	0.017	0.017	0.000	0.000	0.000	0.000
11	A	35	HIS	0	0.005	-0.020	28.389	0.021	0.021	0.000	0.000	0.000	0.000
12	A	36	PHE	0	0.011	0.016	28.095	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	37	THR	0	-0.001	-0.010	30.491	0.008	0.008	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.024	-0.013	31.449	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	39	PHE	0	0.024	0.001	32.968	0.004	0.004	0.000	0.000	0.000	0.000
16	A	40	GLY	0	-0.031	-0.012	34.920	0.005	0.005	0.000	0.000	0.000	0.000
17	A	41	GLY	0	-0.022	-0.005	36.708	0.006	0.006	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.904	0.949	35.564	0.068	0.068	0.000	0.000	0.000	0.000
19	A	43	GLN	0	0.051	0.036	34.207	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.010	-0.001	28.395	0.008	0.008	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.852	0.907	30.517	0.090	0.090	0.000	0.000	0.000	0.000
22	A	46	ASN	0	-0.047	-0.031	25.611	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.020	0.022	23.403	0.004	0.004	0.000	0.000	0.000	0.000
24	A	48	LYS	1	0.963	0.979	19.071	0.217	0.217	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.016	0.000	18.516	0.032	0.032	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.039	0.013	14.500	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	51	TRP	0	-0.002	-0.018	13.159	0.000	0.000	0.000	0.000	0.000	0.000
28	A	52	GLU	-1	-0.699	-0.777	8.545	-0.776	-0.776	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.022	-0.009	9.328	0.253	0.253	0.000	0.000	0.000	0.000
30	A	54	TYR	0	-0.013	-0.026	6.648	-0.383	-0.383	0.000	0.000	0.000	0.000
31	A	55	GLY	0	0.081	0.051	8.066	0.349	0.349	0.000	0.000	0.000	0.000
32	A	56	THR	0	-0.014	-0.010	10.099	-0.200	-0.200	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.039	0.001	12.637	0.115	0.115	0.000	0.000	0.000	0.000
34	A	58	ASN	0	0.025	0.011	15.919	0.003	0.003	0.000	0.000	0.000	0.000
35	A	59	ASP	-1	-0.835	-0.928	18.755	-0.388	-0.388	0.000	0.000	0.000	0.000
36	A	60	ALA	0	-0.094	-0.049	21.753	0.015	0.015	0.000	0.000	0.000	0.000
37	A	61	LYS	1	0.911	0.958	20.299	0.432	0.432	0.000	0.000	0.000	0.000
38	A	62	SER	0	-0.007	0.000	21.460	0.004	0.004	0.000	0.000	0.000	0.000
39	A	63	ASN	0	-0.039	-0.025	16.215	0.040	0.040	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.033	0.020	17.606	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	65	ILE	0	0.001	-0.002	16.819	0.064	0.064	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.028	-0.002	16.666	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	67	ILE	0	-0.008	-0.011	14.742	0.055	0.055	0.000	0.000	0.000	0.000
44	A	68	THR	0	-0.004	-0.012	17.615	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	69	HIS	0	0.049	0.033	17.401	0.012	0.012	0.000	0.000	0.000	0.000
46	A	70	TYR	0	0.014	-0.002	16.815	0.008	0.008	0.000	0.000	0.000	0.000
47	A	71	PHE	0	0.046	0.011	21.552	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	72	SER	0	0.000	-0.012	21.054	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	73	GLY	0	-0.017	0.012	18.067	0.031	0.031	0.000	0.000	0.000	0.000
50	A	74	SER	0	0.019	0.003	13.705	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	75	SER	0	0.018	0.001	11.480	0.040	0.040	0.000	0.000	0.000	0.000
52	A	76	HIS	1	0.812	0.915	6.382	-0.362	-0.362	0.000	0.000	0.000	0.000
53	A	77	ALA	0	0.024	0.003	11.177	0.164	0.164	0.000	0.000	0.000	0.000
54	A	78	ALA	0	-0.014	-0.002	8.807	0.129	0.129	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.041	0.012	4.938	-0.305	-0.305	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.846	0.927	2.697	-4.258	-2.982	0.910	-0.443	-1.743	0.002
57	A	81	TYR	0	-0.081	-0.079	2.856	-1.854	0.089	2.478	-1.756	-2.666	-0.020
58	A	82	ASP	-1	-0.835	-0.918	3.255	-1.702	0.230	0.819	-1.033	-1.718	-0.009
59	A	83	GLU	-1	-0.930	-0.958	3.086	3.716	3.786	2.026	-0.208	-1.888	-0.003
60	A	84	ASN	0	-0.076	-0.049	3.986	-1.185	-1.676	0.038	0.526	-0.073	0.000
61	A	85	ASP	-1	-0.839	-0.922	6.089	2.010	2.010	0.000	0.000	0.000	0.000
62	A	86	PRO	0	-0.056	-0.040	7.820	0.001	0.001	0.000	0.000	0.000	0.000
63	A	87	ALA	0	-0.033	-0.023	9.774	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	88	PRO	0	-0.032	-0.009	6.725	0.248	0.248	0.000	0.000	0.000	0.000
65	A	89	GLY	0	0.008	0.010	7.951	-0.154	-0.154	0.000	0.000	0.000	0.000
66	A	90	TYR	0	-0.008	-0.013	10.062	0.000	0.000	0.000	0.000	0.000	0.000
67	A	91	TRP	0	-0.018	-0.036	12.896	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	92	ASP	-1	-0.797	-0.898	7.892	0.320	0.320	0.000	0.000	0.000	0.000
69	A	93	SER	0	-0.040	-0.015	10.899	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.024	-0.021	13.763	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	95	ILE	0	-0.006	0.012	10.515	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	96	GLY	0	0.015	-0.002	9.590	0.021	0.021	0.000	0.000	0.000	0.000
73	A	97	PRO	0	0.021	0.016	8.573	0.042	0.042	0.000	0.000	0.000	0.000
74	A	98	GLY	0	0.051	0.039	11.608	0.110	0.110	0.000	0.000	0.000	0.000
75	A	99	LYS	1	0.789	0.900	9.989	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.027	-0.023	15.498	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.006	-0.008	15.245	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.762	-0.878	14.112	-0.369	-0.369	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.020	-0.028	9.782	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	104	ASP	-1	-0.919	-0.951	11.704	-0.549	-0.549	0.000	0.000	0.000	0.000
81	A	105	ARG	1	0.761	0.871	13.335	0.250	0.250	0.000	0.000	0.000	0.000
82	A	106	PHE	0	-0.053	-0.040	15.034	0.007	0.007	0.000	0.000	0.000	0.000
83	A	107	TYR	0	0.002	0.001	12.119	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	108	VAL	0	0.004	-0.001	11.949	0.110	0.110	0.000	0.000	0.000	0.000
85	A	109	ILE	0	-0.005	0.009	12.031	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	110	SER	0	-0.032	-0.026	13.546	0.140	0.140	0.000	0.000	0.000	0.000
87	A	111	VAL	0	0.007	-0.018	14.354	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.766	-0.863	15.245	-0.205	-0.205	0.000	0.000	0.000	0.000
89	A	113	THR	0	-0.031	-0.020	17.539	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	114	LEU	0	0.026	0.014	21.141	0.003	0.003	0.000	0.000	0.000	0.000
91	A	115	ALA	0	-0.012	-0.016	23.786	0.010	0.010	0.000	0.000	0.000	0.000
92	A	116	ASN	0	-0.016	-0.001	18.487	0.044	0.044	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.068	0.033	21.783	0.010	0.010	0.000	0.000	0.000	0.000
94	A	118	ASN	0	-0.075	-0.044	18.028	0.044	0.044	0.000	0.000	0.000	0.000
95	A	119	ALA	0	0.010	0.005	18.767	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.016	-0.017	20.226	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.855	-0.933	13.891	0.217	0.217	0.000	0.000	0.000	0.000
98	A	122	PRO	0	-0.031	-0.012	13.068	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	123	HIS	1	0.901	0.946	8.201	-0.323	-0.323	0.000	0.000	0.000	0.000
100	A	124	VAL	0	-0.038	-0.006	11.973	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.014	0.008	14.006	0.008	0.008	0.000	0.000	0.000	0.000
102	A	126	THR	0	-0.009	-0.024	16.885	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.001	-0.003	20.328	0.001	0.001	0.000	0.000	0.000	0.000
104	A	128	GLY	0	0.033	0.003	23.979	0.000	0.000	0.000	0.000	0.000	0.000
105	A	129	PRO	0	-0.009	0.014	26.747	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	THR	0	-0.006	0.003	24.851	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.019	0.002	24.456	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.010	-0.003	26.662	0.008	0.008	0.000	0.000	0.000	0.000
109	A	133	ASN	0	0.047	0.026	29.025	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	134	PRO	0	-0.005	-0.014	29.822	0.005	0.005	0.000	0.000	0.000	0.000
111	A	135	ASP	-1	-0.837	-0.895	32.223	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	136	THR	0	-0.039	-0.027	34.889	0.005	0.005	0.000	0.000	0.000	0.000
113	A	137	GLY	0	-0.003	0.007	32.843	0.005	0.005	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.910	0.947	32.830	0.039	0.039	0.000	0.000	0.000	0.000
115	A	139	PRO	0	0.013	-0.006	30.012	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	140	TYR	0	-0.003	0.016	28.898	0.003	0.003	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.049	0.031	31.555	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.025	-0.043	32.852	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	143	ASP	-1	-0.919	-0.934	35.280	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	144	PHE	0	-0.097	-0.032	27.731	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	145	PRO	0	0.011	0.005	31.883	0.006	0.006	0.000	0.000	0.000	0.000
122	A	146	VAL	0	0.002	0.002	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	147	VAL	0	-0.004	0.010	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.028	-0.031	30.630	0.007	0.007	0.000	0.000	0.000	0.000
125	A	149	ILE	0	0.039	0.018	27.375	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	150	ARG	1	0.829	0.908	27.903	0.101	0.101	0.000	0.000	0.000	0.000
127	A	151	ASP	-1	-0.765	-0.883	28.605	-0.124	-0.124	0.000	0.000	0.000	0.000
128	A	152	PHE	0	0.011	-0.011	23.793	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	153	VAL	0	0.031	0.026	24.120	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	154	ASN	0	0.044	0.038	25.573	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	155	VAL	0	-0.004	0.004	21.767	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	156	GLN	0	0.014	0.006	20.467	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	157	LYS	1	0.850	0.925	22.274	0.171	0.171	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.028	0.024	24.655	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	159	LEU	0	-0.018	0.004	16.703	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.018	0.006	19.387	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.825	-0.915	21.748	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.123	-0.062	21.099	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	163	LEU	0	-0.028	-0.015	16.947	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	164	GLY	0	-0.031	-0.017	20.758	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.050	-0.022	18.362	0.014	0.014	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.013	-0.010	22.999	0.013	0.013	0.000	0.000	0.000	0.000
143	A	167	LYS	1	0.857	0.934	24.611	0.214	0.214	0.000	0.000	0.000	0.000
144	A	168	LEU	0	-0.013	-0.004	21.040	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	169	TYR	0	-0.027	-0.021	21.080	0.027	0.027	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.010	-0.027	21.199	0.032	0.032	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.017	0.021	21.338	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	172	ILE	0	0.015	-0.002	19.024	0.031	0.031	0.000	0.000	0.000	0.000
149	A	173	GLY	0	0.061	0.036	20.098	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	174	PRO	0	-0.024	0.003	19.825	0.014	0.014	0.000	0.000	0.000	0.000
151	A	175	SER	0	0.022	-0.025	22.831	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	176	MET	0	0.011	0.015	23.424	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	177	GLY	0	0.021	0.015	22.220	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	178	SER	0	-0.056	-0.020	23.122	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	179	MET	0	0.004	0.013	25.780	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	180	GLN	0	0.010	-0.015	22.506	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.004	0.011	24.013	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	182	ILE	0	0.031	-0.002	25.696	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	183	ASP	-1	-0.744	-0.853	29.156	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	184	TRP	0	-0.012	-0.010	23.873	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	ALA	0	-0.021	-0.011	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	186	SER	0	-0.032	-0.019	30.409	0.004	0.004	0.000	0.000	0.000	0.000
163	A	187	ALA	0	0.004	0.004	31.780	0.004	0.004	0.000	0.000	0.000	0.000
164	A	188	TYR	0	-0.080	-0.072	29.499	0.001	0.001	0.000	0.000	0.000	0.000
165	A	189	PRO	0	0.049	0.031	30.827	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	190	GLY	0	-0.081	-0.050	31.839	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	191	TRP	0	0.048	0.016	24.110	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.021	0.004	26.239	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.843	-0.926	26.176	-0.190	-0.190	0.000	0.000	0.000	0.000
170	A	194	ARG	1	0.830	0.916	24.535	0.206	0.206	0.000	0.000	0.000	0.000
171	A	195	MET	0	-0.029	0.006	25.609	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.009	-0.001	22.305	0.015	0.015	0.000	0.000	0.000	0.000
173	A	197	SER	0	0.025	0.005	24.437	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	198	VAL	0	0.025	0.005	22.428	0.010	0.010	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.049	-0.014	23.775	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	200	GLY	0	0.077	0.027	27.337	0.001	0.001	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.022	-0.015	28.877	0.008	0.008	0.000	0.000	0.000	0.000
178	A	202	GLY	0	0.032	0.025	31.256	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	203	GLN	0	-0.029	-0.033	33.859	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	204	SER	0	0.017	0.017	34.243	0.006	0.006	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.776	-0.864	35.787	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.034	0.003	39.120	0.002	0.002	0.000	0.000	0.000	0.000
183	A	207	TRP	0	-0.006	0.002	37.692	0.002	0.002	0.000	0.000	0.000	0.000
184	A	208	THR	0	0.016	-0.008	34.041	0.005	0.005	0.000	0.000	0.000	0.000
185	A	209	THR	0	0.019	0.007	36.352	0.001	0.001	0.000	0.000	0.000	0.000
186	A	210	ALA	0	0.011	0.009	37.922	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	ALA	0	-0.027	-0.013	36.436	0.003	0.003	0.000	0.000	0.000	0.000
188	A	212	LEU	0	0.004	-0.007	31.470	0.004	0.004	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.858	-0.911	34.908	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	214	HIS	0	-0.020	-0.010	37.339	0.003	0.003	0.000	0.000	0.000	0.000
191	A	215	TRP	0	-0.032	-0.030	28.760	0.006	0.006	0.000	0.000	0.000	0.000
192	A	216	ALA	0	0.022	0.021	33.546	0.004	0.004	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.016	0.006	35.152	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	PRO	0	0.002	-0.009	35.532	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	ILE	0	-0.022	-0.005	31.213	0.002	0.002	0.000	0.000	0.000	0.000
196	A	220	THR	0	-0.065	-0.028	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.017	-0.003	38.605	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	222	ASP	-1	-0.821	-0.894	36.388	0.040	0.040	0.000	0.000	0.000	0.000
199	A	223	LYS	1	1.004	0.992	39.228	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	224	ASN	0	-0.093	-0.055	36.643	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	225	TRP	0	0.008	0.014	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.016	-0.016	37.179	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	227	ASN	0	-0.016	-0.015	39.549	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	228	GLY	0	0.027	0.026	35.461	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	229	ALA	0	-0.039	-0.012	34.735	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	230	TYR	0	-0.092	-0.053	29.607	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	SER	0	0.028	0.003	32.753	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	232	LYS	1	0.948	0.976	23.509	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	233	GLU	-1	-0.902	-0.962	27.970	0.067	0.067	0.000	0.000	0.000	0.000
210	A	234	GLN	0	-0.081	-0.040	31.380	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	ALA	0	0.055	0.040	30.602	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	236	PRO	0	0.013	0.014	32.316	0.005	0.005	0.000	0.000	0.000	0.000
213	A	237	LEU	0	-0.002	-0.006	29.427	0.003	0.003	0.000	0.000	0.000	0.000
214	A	238	ASN	0	-0.034	-0.031	32.144	0.012	0.012	0.000	0.000	0.000	0.000
215	A	239	GLY	0	0.053	0.032	34.764	0.002	0.002	0.000	0.000	0.000	0.000
216	A	240	LEU	0	0.011	0.010	27.043	0.000	0.000	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.012	-0.012	30.226	0.005	0.005	0.000	0.000	0.000	0.000
218	A	242	ALA	0	0.019	0.002	31.285	0.005	0.005	0.000	0.000	0.000	0.000
219	A	243	SER	0	0.016	-0.010	31.365	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	LEU	0	0.008	-0.002	25.515	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	MET	0	-0.075	-0.012	29.154	0.008	0.008	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.006	0.019	31.506	0.003	0.003	0.000	0.000	0.000	0.000
223	A	247	ILE	0	0.016	0.012	27.148	0.002	0.002	0.000	0.000	0.000	0.000
224	A	248	THR	0	-0.061	-0.059	26.636	0.008	0.008	0.000	0.000	0.000	0.000
225	A	249	GLN	0	0.001	-0.001	28.244	0.004	0.004	0.000	0.000	0.000	0.000
226	A	250	ASN	0	-0.039	-0.017	31.299	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	251	ALA	0	0.019	0.023	26.561	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	252	LEU	0	-0.032	0.004	25.687	0.007	0.007	0.000	0.000	0.000	0.000
229	A	253	THR	0	0.019	-0.019	29.328	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	254	PRO	0	0.026	-0.003	32.394	0.007	0.007	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.010	0.012	32.702	0.002	0.002	0.000	0.000	0.000	0.000
232	A	256	PHE	0	0.043	0.033	25.762	0.007	0.007	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.042	0.020	30.435	0.010	0.010	0.000	0.000	0.000	0.000
234	A	258	ASN	0	0.012	0.003	32.772	0.004	0.004	0.000	0.000	0.000	0.000
235	A	259	GLN	0	-0.032	-0.013	29.615	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	260	THR	0	0.007	-0.008	29.489	0.011	0.011	0.000	0.000	0.000	0.000
237	A	261	GLY	0	0.002	-0.009	31.126	0.003	0.003	0.000	0.000	0.000	0.000
238	A	262	ASN	0	-0.029	-0.014	33.746	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.043	-0.014	28.950	0.003	0.003	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.057	-0.023	30.847	0.004	0.004	0.000	0.000	0.000	0.000
241	A	265	GLY	0	-0.015	0.009	33.774	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	266	TYR	0	-0.056	-0.023	36.812	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	267	LYS	1	0.879	0.934	38.544	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	268	ASN	0	0.045	0.019	42.317	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	VAL	0	0.019	0.013	44.820	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.738	-0.833	40.161	0.093	0.093	0.000	0.000	0.000	0.000
247	A	271	SER	0	0.028	0.001	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	272	ALA	0	0.013	0.011	42.984	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	273	PRO	0	0.008	-0.006	42.914	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	274	LEU	0	-0.039	-0.007	45.444	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	275	ASN	0	-0.037	-0.025	48.467	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	276	ASP	-1	-0.868	-0.935	46.713	0.057	0.057	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.001	0.006	46.738	0.002	0.002	0.000	0.000	0.000	0.000
254	A	278	ARG	1	0.917	0.948	44.585	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.029	0.010	41.923	0.007	0.007	0.000	0.000	0.000	0.000
256	A	280	SER	0	-0.037	-0.026	38.932	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	281	HIS	0	0.025	0.003	39.564	0.003	0.003	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.011	-0.044	36.049	0.004	0.004	0.000	0.000	0.000	0.000
259	A	283	ILE	0	0.021	0.004	32.975	0.007	0.007	0.000	0.000	0.000	0.000
260	A	284	VAL	0	0.005	0.007	34.011	0.003	0.003	0.000	0.000	0.000	0.000
261	A	285	ASN	0	-0.006	-0.014	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	286	TRP	0	0.061	0.037	26.949	0.002	0.002	0.000	0.000	0.000	0.000
263	A	287	LEU	0	-0.011	0.000	29.801	0.010	0.010	0.000	0.000	0.000	0.000
264	A	288	ARG	1	0.917	0.950	30.181	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	289	GLU	-1	-0.936	-0.965	27.362	0.175	0.175	0.000	0.000	0.000	0.000
266	A	290	ARG	1	0.962	0.986	23.316	-0.172	-0.172	0.000	0.000	0.000	0.000
267	A	291	ALA	0	-0.019	-0.009	25.461	0.009	0.009	0.000	0.000	0.000	0.000
268	A	292	LYS	1	0.957	0.964	26.570	-0.103	-0.103	0.000	0.000	0.000	0.000
269	A	293	THR	0	-0.032	-0.007	21.652	0.006	0.006	0.000	0.000	0.000	0.000
270	A	294	ARG	1	0.875	0.933	21.858	-0.113	-0.113	0.000	0.000	0.000	0.000
271	A	295	ALA	0	0.034	-0.001	22.375	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	296	LYS	1	0.929	0.985	21.626	-0.180	-0.180	0.000	0.000	0.000	0.000
273	A	297	SER	0	0.014	-0.002	18.646	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	298	MET	0	-0.049	0.004	21.131	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	299	ASP	-1	-0.766	-0.872	23.407	0.000	0.000	0.000	0.000	0.000	0.000
276	A	300	ALA	0	-0.001	-0.003	26.265	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	301	ASN	0	0.081	0.020	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	302	HIS	0	-0.019	-0.021	23.625	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	303	LEU	0	0.007	0.016	27.460	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	304	LEU	0	-0.011	-0.002	28.487	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	305	TYR	0	-0.047	-0.049	29.174	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.030	-0.001	24.103	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.000	0.002	28.549	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	308	ARG	1	0.931	0.982	31.650	0.028	0.028	0.000	0.000	0.000	0.000
285	A	309	ALA	0	0.002	-0.003	29.314	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	310	CYS	0	-0.037	-0.030	29.097	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	311	GLN	0	-0.068	-0.043	31.620	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	312	LEU	0	-0.072	-0.035	34.454	0.001	0.001	0.000	0.000	0.000	0.000
289	A	313	PHE	0	-0.004	0.016	31.337	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	314	VAL	0	0.013	0.002	34.009	0.008	0.008	0.000	0.000	0.000	0.000
291	A	315	ALA	0	0.025	0.019	33.136	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	316	GLY	0	0.060	0.027	33.558	0.004	0.004	0.000	0.000	0.000	0.000
293	A	317	HIS	0	-0.135	-0.088	31.759	0.002	0.002	0.000	0.000	0.000	0.000
294	A	318	GLN	0	-0.012	0.004	36.861	0.004	0.004	0.000	0.000	0.000	0.000
295	A	319	GLY	0	0.031	0.016	40.386	0.002	0.002	0.000	0.000	0.000	0.000
296	A	320	ASN	0	-0.023	-0.020	41.877	0.002	0.002	0.000	0.000	0.000	0.000
297	A	321	LEU	0	0.060	0.022	36.606	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	322	GLU	-1	-0.931	-0.953	39.403	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	323	GLN	0	0.015	-0.022	41.456	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	324	GLY	0	0.001	0.021	37.562	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	325	LEU	0	-0.026	-0.024	35.814	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	326	ALA	0	0.028	0.019	37.856	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	327	SER	0	-0.069	-0.032	36.585	0.001	0.001	0.000	0.000	0.000	0.000
304	A	328	ILE	0	-0.047	-0.020	32.797	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	329	LYS	1	0.930	0.957	34.099	0.126	0.126	0.000	0.000	0.000	0.000
306	A	330	ALA	0	-0.030	0.012	29.290	0.001	0.001	0.000	0.000	0.000	0.000
307	A	331	LYS	1	0.921	0.990	27.991	0.126	0.126	0.000	0.000	0.000	0.000
308	A	332	THR	0	-0.004	-0.022	29.475	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	333	LEU	0	-0.011	0.000	25.716	0.008	0.008	0.000	0.000	0.000	0.000
310	A	334	PHE	0	-0.005	-0.003	28.147	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	335	ILE	0	0.022	-0.005	24.517	0.007	0.007	0.000	0.000	0.000	0.000
312	A	336	PRO	0	0.011	0.019	27.443	0.005	0.005	0.000	0.000	0.000	0.000
313	A	337	ALA	0	0.083	0.039	27.694	0.004	0.004	0.000	0.000	0.000	0.000
314	A	338	GLN	0	-0.009	-0.012	29.663	0.001	0.001	0.000	0.000	0.000	0.000
315	A	339	THR	0	-0.078	-0.056	30.769	0.000	0.000	0.000	0.000	0.000	0.000
316	A	340	ASP	-1	-0.756	-0.860	29.450	0.029	0.029	0.000	0.000	0.000	0.000
317	A	341	LEU	0	-0.003	-0.015	31.661	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	342	LEU	0	-0.060	-0.010	28.851	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.042	-0.019	28.857	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	344	MET	0	-0.016	0.009	32.034	0.001	0.001	0.000	0.000	0.000	0.000
321	A	345	PRO	0	0.033	0.004	33.544	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	346	TYR	0	-0.019	-0.033	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	347	LEU	0	0.012	0.018	34.006	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	348	SER	0	-0.021	-0.016	31.696	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	349	GLN	0	-0.024	-0.020	33.888	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	350	SER	0	-0.012	0.010	37.155	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	351	ALA	0	0.019	0.009	34.365	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	352	HIS	0	-0.040	-0.025	34.640	0.001	0.001	0.000	0.000	0.000	0.000
329	A	353	GLN	0	0.007	0.000	36.228	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.048	0.023	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.001	0.000	34.321	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	356	THR	0	-0.040	-0.020	38.149	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	SER	0	-0.086	-0.037	40.209	0.001	0.001	0.000	0.000	0.000	0.000
334	A	358	MET	0	-0.044	-0.010	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	359	ASN	0	-0.043	-0.019	41.610	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	ASN	0	-0.005	-0.007	34.219	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	361	ASP	-1	-0.937	-0.958	34.044	-0.076	-0.076	0.000	0.000	0.000	0.000
338	A	362	SER	0	0.034	0.017	33.494	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	363	THR	0	-0.010	-0.010	31.367	0.007	0.007	0.000	0.000	0.000	0.000
340	A	364	LEU	0	0.001	0.008	31.994	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	365	VAL	0	-0.009	-0.006	28.356	0.005	0.005	0.000	0.000	0.000	0.000
342	A	366	THR	0	-0.010	-0.015	30.411	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	367	LEU	0	0.005	0.017	24.274	0.004	0.004	0.000	0.000	0.000	0.000
344	A	368	ASN	0	0.020	-0.001	28.307	0.004	0.004	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.017	0.027	27.594	0.004	0.004	0.000	0.000	0.000	0.000
346	A	370	LYS	1	0.952	0.962	28.671	-0.072	-0.072	0.000	0.000	0.000	0.000
347	A	371	LEU	0	0.014	0.012	23.719	0.001	0.001	0.000	0.000	0.000	0.000
348	A	372	GLY	0	0.033	0.018	27.437	0.001	0.001	0.000	0.000	0.000	0.000
349	A	373	HIS	0	-0.037	-0.002	26.382	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	374	ASP	-1	-0.817	-0.927	23.297	0.104	0.104	0.000	0.000	0.000	0.000
351	A	375	GLU	-1	-0.854	-0.920	22.522	0.110	0.110	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.011	-0.006	22.480	0.001	0.001	0.000	0.000	0.000	0.000
353	A	377	VAL	0	-0.042	-0.015	18.224	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	378	THR	0	-0.042	-0.034	17.917	0.014	0.014	0.000	0.000	0.000	0.000
355	A	379	ASN	0	-0.035	-0.020	18.714	0.038	0.038	0.000	0.000	0.000	0.000
356	A	380	VAL	0	0.048	0.034	17.980	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	381	SER	0	0.009	-0.003	17.707	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	382	ALA	0	-0.043	-0.010	19.755	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	383	GLN	0	-0.038	-0.033	22.946	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	384	ALA	0	0.031	0.015	19.877	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	385	GLN	0	0.014	0.015	21.597	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	386	ALA	0	0.005	0.006	24.347	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	387	ILE	0	0.015	-0.001	20.339	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	388	ARG	1	0.924	0.963	18.433	0.042	0.042	0.000	0.000	0.000	0.000
365	A	389	GLN	0	0.006	0.008	22.260	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	390	PHE	0	-0.045	-0.015	24.828	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	391	LEU	0	-0.004	-0.008	19.585	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	392	GLU	-1	-0.952	-0.954	19.979	-0.175	-0.175	0.000	0.000	0.000	0.000
369	A	393	ASN	0	-0.032	-0.016	24.118	0.020	0.020	0.000	0.000	0.000	0.000
370	A	394	ASP	-1	-0.833	-0.876	25.495	-0.170	-0.170	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:25:MET)