FMO DATABASE

FMODB ID: Z681N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6017108.2636
FMO2-HF: Nuclear repulsion	5875694.55283
FMO2-HF: Total energy	-141413.71077
FMO2-MP2: Total energy	-141828.728738

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.
-7.653	-2.427	7.657	-2.753	-10.13	-0.026

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 : 0.014

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	-0.822	-0.893	3.884	-2.256	-0.418	-0.011	-0.858	-0.970	0.003
4	A	28	LYS	1	0.733	0.862	6.170	0.751	0.751	0.000	0.000	0.000	0.000
5	A	29	ARG	1	0.817	0.903	8.683	1.723	1.723	0.000	0.000	0.000	0.000
6	A	30	VAL	0	0.029	0.001	12.090	0.118	0.118	0.000	0.000	0.000	0.000
7	A	31	PHE	0	0.005	0.007	15.726	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.789	-0.885	19.034	-0.267	-0.267	0.000	0.000	0.000	0.000
9	A	33	MET	0	-0.007	0.010	22.466	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	34	PRO	0	-0.011	0.005	26.181	0.014	0.014	0.000	0.000	0.000	0.000
11	A	35	HIS	0	0.008	-0.015	29.076	0.019	0.019	0.000	0.000	0.000	0.000
12	A	36	PHE	0	0.013	0.011	28.017	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	37	THR	0	-0.014	-0.032	30.964	0.007	0.007	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.014	-0.006	31.344	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	39	PHE	0	0.010	-0.007	33.218	0.003	0.003	0.000	0.000	0.000	0.000
16	A	40	GLY	0	0.006	0.017	35.210	0.005	0.005	0.000	0.000	0.000	0.000
17	A	41	GLY	0	-0.025	-0.010	37.197	0.005	0.005	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.881	0.929	36.242	0.057	0.057	0.000	0.000	0.000	0.000
19	A	43	GLN	0	0.039	0.045	34.664	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.001	0.011	28.779	0.007	0.007	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.808	0.878	30.961	0.085	0.085	0.000	0.000	0.000	0.000
22	A	46	ASN	0	-0.055	-0.041	25.424	0.001	0.001	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.030	0.026	23.858	0.004	0.004	0.000	0.000	0.000	0.000
24	A	48	LYS	1	0.795	0.881	20.365	0.244	0.244	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.002	0.007	19.045	0.036	0.036	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.056	0.026	14.828	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	51	TRP	0	-0.028	-0.034	13.607	0.012	0.012	0.000	0.000	0.000	0.000
28	A	52	GLU	-1	-0.661	-0.749	8.824	-0.585	-0.585	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.005	-0.009	9.550	0.255	0.255	0.000	0.000	0.000	0.000
30	A	54	TYR	0	-0.015	-0.024	6.883	-0.366	-0.366	0.000	0.000	0.000	0.000
31	A	55	GLY	0	0.076	0.045	8.571	0.277	0.277	0.000	0.000	0.000	0.000
32	A	56	THR	0	-0.020	-0.011	10.591	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.043	0.000	13.099	0.115	0.115	0.000	0.000	0.000	0.000
34	A	58	ASN	0	0.044	0.015	16.249	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	59	ASP	-1	-0.855	-0.929	19.202	-0.375	-0.375	0.000	0.000	0.000	0.000
36	A	60	ALA	0	-0.055	-0.038	22.065	0.009	0.009	0.000	0.000	0.000	0.000
37	A	61	LYS	1	0.871	0.939	20.855	0.395	0.395	0.000	0.000	0.000	0.000
38	A	62	SER	0	0.013	0.009	22.073	0.006	0.006	0.000	0.000	0.000	0.000
39	A	63	ASN	0	-0.038	-0.030	16.599	0.023	0.023	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.029	0.022	17.957	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	65	ILE	0	-0.015	-0.012	17.331	0.059	0.059	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.018	0.009	17.115	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	67	ILE	0	-0.008	-0.011	14.877	0.052	0.052	0.000	0.000	0.000	0.000
44	A	68	THR	0	-0.005	0.000	17.583	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	69	HIS	0	0.032	0.020	17.615	0.013	0.013	0.000	0.000	0.000	0.000
46	A	70	TYR	0	0.034	0.005	17.504	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	71	PHE	0	0.041	0.001	21.409	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.009	-0.004	20.635	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	73	GLY	0	0.016	0.036	17.647	0.043	0.043	0.000	0.000	0.000	0.000
50	A	74	SER	0	0.030	0.013	13.452	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	75	SER	0	0.001	-0.024	11.598	0.044	0.044	0.000	0.000	0.000	0.000
52	A	76	HIS	1	0.808	0.918	6.502	-0.695	-0.695	0.000	0.000	0.000	0.000
53	A	77	ALA	0	0.022	0.008	11.306	0.184	0.184	0.000	0.000	0.000	0.000
54	A	78	ALA	0	-0.019	-0.015	8.911	0.122	0.122	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.053	0.014	4.946	-0.296	-0.296	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.773	0.870	2.912	-6.241	-5.377	1.872	-0.776	-1.959	0.006
57	A	81	TYR	0	-0.043	-0.065	2.678	-3.300	-0.858	1.258	-1.527	-2.174	-0.019
58	A	82	ASP	-1	-0.826	-0.903	2.820	-2.560	-0.584	0.683	-1.063	-1.595	-0.011
59	A	83	GLU	-1	-0.899	-0.959	2.942	4.791	5.953	3.814	-1.794	-3.182	-0.004
60	A	84	ASN	0	-0.087	-0.051	3.703	0.441	-2.615	0.041	3.265	-0.250	-0.001
61	A	85	ASP	-1	-0.790	-0.883	6.026	1.189	1.189	0.000	0.000	0.000	0.000
62	A	86	PRO	0	-0.033	-0.024	7.805	0.304	0.304	0.000	0.000	0.000	0.000
63	A	87	ALA	0	-0.026	-0.013	9.697	-0.166	-0.166	0.000	0.000	0.000	0.000
64	A	88	PRO	0	-0.005	0.003	7.606	0.368	0.368	0.000	0.000	0.000	0.000
65	A	89	GLY	0	0.005	0.008	8.572	-0.272	-0.272	0.000	0.000	0.000	0.000
66	A	90	TYR	0	-0.032	-0.023	10.427	0.005	0.005	0.000	0.000	0.000	0.000
67	A	91	TRP	0	-0.010	-0.022	13.279	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	92	ASP	-1	-0.791	-0.890	8.492	0.796	0.796	0.000	0.000	0.000	0.000
69	A	93	SER	0	-0.040	-0.018	11.588	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.024	-0.020	14.568	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	95	ILE	0	0.007	0.017	10.797	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	96	GLY	0	0.025	-0.001	10.305	0.105	0.105	0.000	0.000	0.000	0.000
73	A	97	PRO	0	0.021	0.020	9.220	0.043	0.043	0.000	0.000	0.000	0.000
74	A	98	GLY	0	0.009	0.013	12.157	0.100	0.100	0.000	0.000	0.000	0.000
75	A	99	LYS	1	0.768	0.908	9.713	-0.359	-0.359	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.027	-0.020	16.122	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	101	ILE	0	0.002	-0.011	15.759	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.748	-0.874	14.596	-0.276	-0.276	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.025	-0.018	9.708	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	104	ASP	-1	-0.893	-0.947	11.691	-0.517	-0.517	0.000	0.000	0.000	0.000
81	A	105	ARG	1	0.781	0.870	13.746	0.162	0.162	0.000	0.000	0.000	0.000
82	A	106	PHE	0	-0.043	-0.030	15.533	0.008	0.008	0.000	0.000	0.000	0.000
83	A	107	TYR	0	0.004	0.005	12.173	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	108	VAL	0	0.013	0.009	12.442	0.085	0.085	0.000	0.000	0.000	0.000
85	A	109	ILE	0	0.005	0.003	12.490	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	110	SER	0	-0.029	-0.028	13.548	0.135	0.135	0.000	0.000	0.000	0.000
87	A	111	VAL	0	0.003	-0.026	14.640	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.765	-0.862	15.151	-0.163	-0.163	0.000	0.000	0.000	0.000
89	A	113	THR	0	-0.025	-0.014	17.644	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	114	LEU	0	0.021	0.015	21.422	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	115	ALA	0	-0.001	-0.015	24.127	0.013	0.013	0.000	0.000	0.000	0.000
92	A	116	ASN	0	-0.039	-0.015	18.312	0.044	0.044	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.066	0.025	21.902	0.006	0.006	0.000	0.000	0.000	0.000
94	A	118	ASN	0	-0.048	-0.027	17.826	0.037	0.037	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.012	-0.015	18.709	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.062	-0.043	20.110	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.815	-0.914	13.663	0.244	0.244	0.000	0.000	0.000	0.000
98	A	122	PRO	0	-0.042	-0.013	12.952	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	123	HIS	1	0.816	0.912	7.982	-0.432	-0.432	0.000	0.000	0.000	0.000
100	A	124	VAL	0	-0.017	-0.004	11.642	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.017	-0.003	14.696	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	126	THR	0	-0.041	-0.037	17.248	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	127	THR	0	-0.001	-0.005	20.680	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	128	GLY	0	0.036	0.003	24.382	0.004	0.004	0.000	0.000	0.000	0.000
105	A	129	PRO	0	-0.006	0.009	27.038	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	130	THR	0	-0.014	0.007	24.090	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.002	0.009	24.411	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.015	-0.009	26.596	0.008	0.008	0.000	0.000	0.000	0.000
109	A	133	ASN	0	0.060	0.036	28.997	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	134	PRO	0	-0.001	-0.020	30.157	0.005	0.005	0.000	0.000	0.000	0.000
111	A	135	ASP	-1	-0.821	-0.877	32.582	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	136	THR	0	-0.041	-0.029	34.994	0.005	0.005	0.000	0.000	0.000	0.000
113	A	137	GLY	0	0.005	0.009	33.008	0.006	0.006	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.919	0.960	32.667	0.043	0.043	0.000	0.000	0.000	0.000
115	A	139	PRO	0	0.016	0.001	29.741	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	140	TYR	0	-0.006	0.008	29.058	0.004	0.004	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.027	0.021	31.678	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.028	-0.042	32.950	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	143	ASP	-1	-0.911	-0.929	35.473	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	144	PHE	0	-0.067	-0.023	28.197	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	145	PRO	0	0.011	0.005	32.369	0.006	0.006	0.000	0.000	0.000	0.000
122	A	146	VAL	0	-0.006	0.001	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	147	VAL	0	-0.030	-0.010	28.412	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.024	-0.041	30.756	0.009	0.009	0.000	0.000	0.000	0.000
125	A	149	ILE	0	0.030	0.019	27.410	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	150	ARG	1	0.811	0.887	28.112	0.074	0.074	0.000	0.000	0.000	0.000
127	A	151	ASP	-1	-0.770	-0.868	28.913	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	152	PHE	0	0.022	-0.009	23.924	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	153	VAL	0	0.027	0.028	24.320	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	154	ASN	0	0.016	0.010	26.019	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	155	VAL	0	-0.010	-0.002	22.010	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	156	GLN	0	0.001	-0.008	20.619	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	157	LYS	1	0.804	0.895	22.381	0.153	0.153	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.021	0.013	24.873	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	159	LEU	0	-0.015	0.009	17.024	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.021	0.011	19.666	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.781	-0.883	21.981	-0.216	-0.216	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.113	-0.060	21.701	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	163	LEU	0	-0.031	-0.013	17.248	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	164	GLY	0	-0.024	-0.009	21.057	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.058	-0.025	18.713	0.011	0.011	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.011	-0.019	23.405	0.011	0.011	0.000	0.000	0.000	0.000
143	A	167	LYS	1	0.812	0.893	24.994	0.184	0.184	0.000	0.000	0.000	0.000
144	A	168	LEU	0	-0.007	0.007	21.247	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	169	TYR	0	-0.022	-0.020	21.603	0.024	0.024	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.004	-0.013	21.705	0.030	0.030	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.011	0.018	21.771	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	172	ILE	0	0.012	0.004	19.179	0.027	0.027	0.000	0.000	0.000	0.000
149	A	173	GLY	0	0.075	0.037	20.144	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	174	PRO	0	-0.012	0.004	19.699	0.007	0.007	0.000	0.000	0.000	0.000
151	A	175	SER	0	0.005	-0.018	22.768	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	176	MET	0	-0.004	0.010	23.147	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	177	GLY	0	0.035	0.028	22.312	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	178	SER	0	-0.063	-0.028	23.214	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	179	MET	0	0.010	0.017	25.886	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	180	GLN	0	0.024	-0.002	22.676	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.013	0.006	24.104	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	182	ILE	0	0.027	-0.006	25.829	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	183	ASP	-1	-0.763	-0.844	29.314	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	184	TRP	0	0.006	-0.006	23.835	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	185	ALA	0	-0.032	-0.017	28.532	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	186	SER	0	-0.034	-0.016	30.449	0.003	0.003	0.000	0.000	0.000	0.000
163	A	187	ALA	0	-0.016	-0.010	31.456	0.002	0.002	0.000	0.000	0.000	0.000
164	A	188	TYR	0	-0.031	-0.029	29.586	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	189	PRO	0	0.041	0.020	31.503	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	190	GLY	0	-0.061	-0.028	32.832	0.005	0.005	0.000	0.000	0.000	0.000
167	A	191	TRP	0	0.013	-0.005	24.389	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.006	0.001	26.465	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.800	-0.862	27.065	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	194	ARG	1	0.804	0.890	25.158	0.154	0.154	0.000	0.000	0.000	0.000
171	A	195	MET	0	-0.037	0.000	26.050	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.006	0.002	22.588	0.013	0.013	0.000	0.000	0.000	0.000
173	A	197	SER	0	0.023	0.011	24.495	0.000	0.000	0.000	0.000	0.000	0.000
174	A	198	VAL	0	0.023	-0.003	22.620	0.010	0.010	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.069	-0.026	23.941	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	200	GLY	0	0.092	0.041	27.486	0.001	0.001	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.019	0.002	29.158	0.004	0.004	0.000	0.000	0.000	0.000
178	A	202	GLY	0	0.031	0.018	31.646	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	203	GLN	0	-0.047	-0.049	34.257	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	204	SER	0	0.024	0.025	34.773	0.009	0.009	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.743	-0.835	35.962	0.013	0.013	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.023	0.011	39.294	0.001	0.001	0.000	0.000	0.000	0.000
183	A	207	TRP	0	-0.003	0.008	37.487	0.001	0.001	0.000	0.000	0.000	0.000
184	A	208	THR	0	0.010	-0.023	34.046	0.005	0.005	0.000	0.000	0.000	0.000
185	A	209	THR	0	-0.006	-0.020	36.359	0.001	0.001	0.000	0.000	0.000	0.000
186	A	210	ALA	0	0.005	0.004	38.162	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	ALA	0	-0.012	-0.009	36.162	0.003	0.003	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.006	0.000	31.535	0.005	0.005	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.775	-0.866	34.844	0.013	0.013	0.000	0.000	0.000	0.000
190	A	214	HIS	0	-0.025	-0.008	37.189	0.001	0.001	0.000	0.000	0.000	0.000
191	A	215	TRP	0	-0.028	-0.028	28.846	0.006	0.006	0.000	0.000	0.000	0.000
192	A	216	ALA	0	0.025	0.031	33.528	0.003	0.003	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.031	0.004	35.185	0.002	0.002	0.000	0.000	0.000	0.000
194	A	218	PRO	0	0.006	0.004	35.240	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	219	ILE	0	-0.044	-0.006	30.740	0.002	0.002	0.000	0.000	0.000	0.000
196	A	220	THR	0	-0.065	-0.036	35.221	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.012	0.003	38.396	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	222	ASP	-1	-0.786	-0.878	35.953	0.056	0.056	0.000	0.000	0.000	0.000
199	A	223	LYS	1	1.007	0.992	38.585	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	224	ASN	0	-0.089	-0.056	36.283	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	225	TRP	0	0.017	0.014	34.397	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.054	-0.033	36.687	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	227	ASN	0	-0.012	-0.009	39.170	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	228	GLY	0	0.039	0.025	35.063	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	229	ALA	0	-0.028	-0.003	34.477	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	230	TYR	0	-0.058	-0.042	29.241	0.003	0.003	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.003	-0.026	32.633	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	232	LYS	1	0.880	0.920	24.042	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	233	GLU	-1	-0.844	-0.914	27.880	0.059	0.059	0.000	0.000	0.000	0.000
210	A	234	GLN	0	-0.039	-0.005	30.911	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	ALA	0	0.065	0.051	30.324	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	236	PRO	0	0.000	0.013	32.190	0.006	0.006	0.000	0.000	0.000	0.000
213	A	237	LEU	0	-0.011	-0.017	28.833	0.006	0.006	0.000	0.000	0.000	0.000
214	A	238	ASN	0	-0.037	-0.020	31.876	0.019	0.019	0.000	0.000	0.000	0.000
215	A	239	GLY	0	0.049	0.019	34.458	0.003	0.003	0.000	0.000	0.000	0.000
216	A	240	LEU	0	0.023	0.007	26.856	0.002	0.002	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.018	-0.005	29.994	0.008	0.008	0.000	0.000	0.000	0.000
218	A	242	ALA	0	0.034	0.011	31.045	0.008	0.008	0.000	0.000	0.000	0.000
219	A	243	SER	0	0.017	-0.013	30.988	0.002	0.002	0.000	0.000	0.000	0.000
220	A	244	LEU	0	0.005	0.001	24.942	0.003	0.003	0.000	0.000	0.000	0.000
221	A	245	MET	0	-0.076	-0.017	28.905	0.012	0.012	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.007	0.015	31.421	0.006	0.006	0.000	0.000	0.000	0.000
223	A	247	ILE	0	0.020	0.014	26.744	0.004	0.004	0.000	0.000	0.000	0.000
224	A	248	THR	0	-0.045	-0.048	26.890	0.015	0.015	0.000	0.000	0.000	0.000
225	A	249	GLN	0	-0.024	-0.015	28.578	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	ASN	0	-0.017	-0.008	31.683	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	251	ALA	0	0.006	0.011	26.725	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	252	LEU	0	-0.047	-0.002	26.299	0.011	0.011	0.000	0.000	0.000	0.000
229	A	253	THR	0	0.031	-0.002	30.028	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	254	PRO	0	0.039	0.000	33.051	0.008	0.008	0.000	0.000	0.000	0.000
231	A	255	SER	0	-0.005	0.008	32.867	0.000	0.000	0.000	0.000	0.000	0.000
232	A	256	PHE	0	0.076	0.042	25.642	0.005	0.005	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.034	0.017	31.033	0.010	0.010	0.000	0.000	0.000	0.000
234	A	258	ASN	0	0.009	0.007	33.264	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	GLN	0	-0.026	-0.012	29.960	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	260	THR	0	0.007	0.006	29.624	0.012	0.012	0.000	0.000	0.000	0.000
237	A	261	GLY	0	0.016	0.000	31.264	0.002	0.002	0.000	0.000	0.000	0.000
238	A	262	ASN	0	-0.040	-0.031	34.513	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.040	-0.023	28.937	0.001	0.001	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.053	-0.016	30.714	0.004	0.004	0.000	0.000	0.000	0.000
241	A	265	GLY	0	0.016	0.020	33.723	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	266	TYR	0	-0.054	-0.021	36.899	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	267	LYS	1	0.820	0.891	38.768	-0.123	-0.123	0.000	0.000	0.000	0.000
244	A	268	ASN	0	0.059	0.027	42.587	0.002	0.002	0.000	0.000	0.000	0.000
245	A	269	VAL	0	0.000	0.010	44.895	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.701	-0.813	40.247	0.119	0.119	0.000	0.000	0.000	0.000
247	A	271	SER	0	0.021	-0.002	44.692	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	272	ALA	0	0.027	0.017	42.908	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	273	PRO	0	-0.013	-0.018	42.931	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	274	LEU	0	-0.040	-0.004	45.467	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	275	ASN	0	-0.017	-0.006	48.403	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	276	ASP	-1	-0.811	-0.913	46.422	0.070	0.070	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.000	0.004	46.440	0.004	0.004	0.000	0.000	0.000	0.000
254	A	278	ARG	1	0.880	0.940	44.205	-0.062	-0.062	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.045	-0.001	42.058	0.010	0.010	0.000	0.000	0.000	0.000
256	A	280	SER	0	-0.041	-0.034	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	281	HIS	0	0.020	0.014	39.780	0.005	0.005	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.019	-0.053	36.072	0.005	0.005	0.000	0.000	0.000	0.000
259	A	283	ILE	0	0.020	0.004	32.894	0.008	0.008	0.000	0.000	0.000	0.000
260	A	284	VAL	0	-0.001	0.003	33.890	0.005	0.005	0.000	0.000	0.000	0.000
261	A	285	ASN	0	-0.027	-0.021	34.470	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	286	TRP	0	0.096	0.049	26.903	0.000	0.000	0.000	0.000	0.000	0.000
263	A	287	LEU	0	-0.029	-0.005	29.614	0.012	0.012	0.000	0.000	0.000	0.000
264	A	288	ARG	1	0.906	0.931	30.155	-0.112	-0.112	0.000	0.000	0.000	0.000
265	A	289	GLU	-1	-0.928	-0.957	27.278	0.211	0.211	0.000	0.000	0.000	0.000
266	A	290	ARG	1	0.955	0.992	23.840	-0.240	-0.240	0.000	0.000	0.000	0.000
267	A	291	ALA	0	-0.021	-0.005	25.365	0.011	0.011	0.000	0.000	0.000	0.000
268	A	292	LYS	1	0.913	0.934	26.555	-0.118	-0.118	0.000	0.000	0.000	0.000
269	A	293	THR	0	-0.038	-0.023	21.569	0.004	0.004	0.000	0.000	0.000	0.000
270	A	294	ARG	1	0.857	0.921	21.836	-0.173	-0.173	0.000	0.000	0.000	0.000
271	A	295	ALA	0	0.041	0.000	22.200	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	296	LYS	1	0.900	0.967	21.740	-0.189	-0.189	0.000	0.000	0.000	0.000
273	A	297	SER	0	0.007	0.001	18.331	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	298	MET	0	-0.040	0.003	20.794	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	299	ASP	-1	-0.753	-0.852	23.159	0.010	0.010	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.001	-0.001	26.110	0.000	0.000	0.000	0.000	0.000	0.000
277	A	301	ASN	0	0.068	0.016	29.565	0.001	0.001	0.000	0.000	0.000	0.000
278	A	302	HIS	0	0.002	-0.017	23.567	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	303	LEU	0	-0.018	0.010	27.413	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	304	LEU	0	0.001	0.004	28.493	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	305	TYR	0	-0.039	-0.036	29.369	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.012	0.004	23.960	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.002	0.006	28.493	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	ARG	1	0.824	0.900	31.562	0.000	0.000	0.000	0.000	0.000	0.000
285	A	309	ALA	0	-0.003	-0.001	29.326	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	310	CYS	0	-0.043	-0.034	28.998	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	311	GLN	0	-0.061	-0.046	31.439	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	312	LEU	0	-0.050	-0.020	34.477	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	313	PHE	0	0.000	0.018	31.642	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	314	VAL	0	0.018	0.010	34.012	0.008	0.008	0.000	0.000	0.000	0.000
291	A	315	ALA	0	0.043	0.028	33.288	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	316	GLY	0	0.083	0.041	33.672	0.003	0.003	0.000	0.000	0.000	0.000
293	A	317	HIS	0	-0.118	-0.078	31.579	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	318	GLN	0	-0.038	-0.010	36.717	0.001	0.001	0.000	0.000	0.000	0.000
295	A	319	GLY	0	0.031	0.014	40.281	0.003	0.003	0.000	0.000	0.000	0.000
296	A	320	ASN	0	-0.029	-0.013	42.362	0.002	0.002	0.000	0.000	0.000	0.000
297	A	321	LEU	0	0.063	0.022	36.825	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	322	GLU	-1	-0.939	-0.963	39.581	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	323	GLN	0	0.042	-0.010	41.531	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	324	GLY	0	0.003	0.019	37.804	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	325	LEU	0	-0.031	-0.021	35.788	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	326	ALA	0	0.042	0.018	37.917	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	327	SER	0	-0.063	-0.022	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	328	ILE	0	-0.045	-0.019	32.895	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	329	LYS	1	0.933	0.962	34.913	0.096	0.096	0.000	0.000	0.000	0.000
306	A	330	ALA	0	-0.020	0.014	29.756	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	331	LYS	1	0.909	0.992	28.835	0.077	0.077	0.000	0.000	0.000	0.000
308	A	332	THR	0	-0.018	-0.025	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	333	LEU	0	-0.019	0.001	26.014	0.008	0.008	0.000	0.000	0.000	0.000
310	A	334	PHE	0	-0.002	-0.005	28.530	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	335	ILE	0	0.034	0.012	24.536	0.006	0.006	0.000	0.000	0.000	0.000
312	A	336	PRO	0	0.022	0.029	27.420	0.010	0.010	0.000	0.000	0.000	0.000
313	A	337	ALA	0	0.075	0.029	28.023	0.006	0.006	0.000	0.000	0.000	0.000
314	A	338	GLN	0	0.000	-0.013	30.023	0.002	0.002	0.000	0.000	0.000	0.000
315	A	339	THR	0	-0.041	-0.030	31.582	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	340	ASP	-1	-0.780	-0.868	29.646	0.084	0.084	0.000	0.000	0.000	0.000
317	A	341	LEU	0	-0.010	-0.015	32.015	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	342	LEU	0	-0.050	-0.014	29.199	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.048	-0.031	28.760	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	344	MET	0	-0.006	0.017	32.140	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	PRO	0	0.015	0.000	33.799	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	346	TYR	0	0.004	-0.022	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	347	LEU	0	0.011	0.018	34.268	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	348	SER	0	-0.026	-0.028	31.575	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	349	GLN	0	-0.026	-0.026	33.850	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	350	SER	0	-0.012	0.009	37.068	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	351	ALA	0	0.028	0.013	34.452	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	352	HIS	0	-0.013	-0.007	34.771	0.000	0.000	0.000	0.000	0.000	0.000
329	A	353	GLN	0	0.000	0.008	36.405	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.033	0.021	39.828	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	355	LEU	0	0.014	0.003	34.329	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	356	THR	0	-0.020	-0.022	38.140	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	357	SER	0	-0.098	-0.053	40.231	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	358	MET	0	-0.058	-0.015	40.732	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	359	ASN	0	-0.063	-0.033	41.566	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	360	ASN	0	-0.007	-0.003	34.459	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	ASP	-1	-0.908	-0.956	33.817	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	362	SER	0	0.033	0.016	33.803	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	363	THR	0	-0.033	-0.030	31.952	0.006	0.006	0.000	0.000	0.000	0.000
340	A	364	LEU	0	-0.015	0.003	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	365	VAL	0	0.023	0.022	28.467	0.003	0.003	0.000	0.000	0.000	0.000
342	A	366	THR	0	-0.056	-0.051	30.344	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	367	LEU	0	0.022	0.038	24.672	0.003	0.003	0.000	0.000	0.000	0.000
344	A	368	ASN	0	0.012	-0.004	28.557	0.004	0.004	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.043	0.035	28.083	0.001	0.001	0.000	0.000	0.000	0.000
346	A	370	LYS	1	0.819	0.890	28.600	-0.126	-0.126	0.000	0.000	0.000	0.000
347	A	371	LEU	0	0.011	0.013	23.771	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	372	GLY	0	0.030	0.023	27.890	0.001	0.001	0.000	0.000	0.000	0.000
349	A	373	HIS	0	-0.018	-0.011	26.427	0.000	0.000	0.000	0.000	0.000	0.000
350	A	374	ASP	-1	-0.820	-0.931	23.822	0.209	0.209	0.000	0.000	0.000	0.000
351	A	375	GLU	-1	-0.814	-0.879	22.933	0.199	0.199	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.038	-0.002	23.012	0.008	0.008	0.000	0.000	0.000	0.000
353	A	377	VAL	0	-0.048	-0.015	18.884	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	378	THR	0	-0.042	-0.040	18.390	0.029	0.029	0.000	0.000	0.000	0.000
355	A	379	ASN	0	-0.043	-0.034	18.976	0.047	0.047	0.000	0.000	0.000	0.000
356	A	380	VAL	0	0.040	0.028	18.692	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	381	SER	0	0.051	0.019	18.347	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	382	ALA	0	-0.051	-0.021	20.429	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	383	GLN	0	-0.017	-0.026	23.625	-0.021	-0.021	0.000	0.000	0.000	0.000
360	A	384	ALA	0	0.018	0.014	20.466	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	385	GLN	0	0.010	0.003	22.007	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	386	ALA	0	-0.011	0.000	24.573	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	387	ILE	0	0.008	-0.005	20.528	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	388	ARG	1	0.866	0.928	18.864	-0.034	-0.034	0.000	0.000	0.000	0.000
365	A	389	GLN	0	0.011	0.018	22.762	-0.015	-0.015	0.000	0.000	0.000	0.000
366	A	390	PHE	0	-0.016	0.001	25.642	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	391	LEU	0	-0.014	-0.010	20.372	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	392	GLU	-1	-0.926	-0.964	20.201	-0.109	-0.109	0.000	0.000	0.000	0.000
369	A	393	ASN	0	-0.055	-0.035	24.491	0.016	0.016	0.000	0.000	0.000	0.000
370	A	394	ASP	-1	-0.807	-0.849	26.039	-0.124	-0.124	0.000	0.000	0.000	0.000

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