FMO DATABASE

FMODB ID: JQ449

Calculation Name: 1UEK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UEK

Chain ID: A

ChEMBL ID:

UniProt ID: P83700

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3363800.67781
FMO2-HF: Nuclear repulsion	3265265.730065
FMO2-HF: Total energy	-98534.947745
FMO2-MP2: Total energy	-98829.745185

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.
-24.547	-24.91	32.061	-13.825	-17.872	-0.035

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 : 0.048 / q_NPA : 0.035

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	ARG	1	0.816	0.889	2.344	-13.067	-13.011	12.061	-5.519	-6.598	0.032
4	A	4	LEU	0	0.020	0.003	4.704	-0.593	-0.558	-0.001	-0.012	-0.022	0.000
5	A	5	ALA	0	0.013	0.003	8.474	0.407	0.407	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.024	0.004	11.007	-0.150	-0.150	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.071	0.050	14.264	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.816	0.922	17.713	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.006	-0.003	20.547	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.041	-0.029	24.302	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	0.009	26.995	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.081	0.039	28.734	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.074	-0.033	30.177	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.014	0.010	32.809	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.014	-0.002	35.522	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.786	0.879	36.838	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.055	0.012	39.340	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.837	0.919	39.499	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.782	0.866	33.251	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.868	-0.928	40.217	0.049	0.049	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.821	-0.886	36.444	0.074	0.074	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.028	-0.016	38.980	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.006	0.005	33.626	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.004	-0.010	35.963	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.766	-0.871	34.741	0.112	0.112	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.057	-0.024	30.671	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.034	-0.009	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.062	-0.048	28.169	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.055	0.036	27.620	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.037	-0.009	22.272	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.049	0.009	22.778	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.018	0.007	17.299	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.002	-0.001	18.639	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.036	0.013	16.680	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.086	-0.016	15.969	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.039	0.004	12.100	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.714	-0.831	12.295	-0.224	-0.224	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.789	0.864	7.361	2.024	2.024	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.041	-0.020	6.679	0.139	0.139	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.014	0.023	3.330	-0.824	-0.460	0.009	-0.136	-0.237	0.000
41	A	41	VAL	0	-0.021	-0.026	2.774	1.227	3.104	0.141	-0.688	-1.329	0.000
42	A	42	GLU	-1	-0.900	-0.941	1.762	-13.103	-17.661	15.410	-6.364	-4.488	-0.056
43	A	43	PRO	0	0.026	0.023	3.711	0.348	0.616	0.005	-0.059	-0.214	0.000
44	A	44	VAL	0	-0.021	-0.019	6.938	0.105	0.105	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.048	0.025	10.057	0.035	0.035	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.016	-0.006	13.688	0.057	0.057	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.012	0.022	14.044	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.020	0.019	11.890	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.090	-0.050	11.325	0.049	0.049	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.022	0.005	10.939	-0.192	-0.192	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.033	-0.009	11.942	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.099	0.038	12.910	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.014	0.008	15.535	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.018	-0.057	18.502	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.033	0.033	18.335	0.025	0.025	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.959	0.964	18.288	0.199	0.199	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.879	-0.928	19.838	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.058	-0.018	15.829	0.086	0.086	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.020	-0.007	17.155	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.050	0.022	11.829	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.011	0.017	12.763	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.903	0.929	14.771	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.007	0.006	12.930	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.020	0.006	11.072	0.058	0.058	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.070	-0.040	12.416	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.007	0.004	15.867	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.012	-0.034	9.801	0.085	0.085	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.016	-0.010	11.200	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.909	-0.954	14.295	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.040	-0.021	15.685	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.031	-0.011	13.083	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.010	0.003	15.062	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.078	-0.043	15.759	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.001	0.011	11.794	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.044	0.023	12.743	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.047	-0.010	12.057	0.024	0.024	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.003	6.642	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.926	0.973	7.131	1.415	1.415	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.015	0.000	6.208	-0.737	-0.737	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.029	0.000	7.500	0.471	0.471	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.014	-0.013	8.868	-0.254	-0.254	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.837	-0.920	11.603	-0.873	-0.873	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.728	0.842	13.548	0.192	0.192	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.807	0.898	12.761	0.542	0.542	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.082	-0.027	15.609	0.040	0.040	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.027	0.000	18.782	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.779	-0.888	19.896	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.044	-0.024	22.455	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.013	0.006	24.441	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.060	0.035	25.281	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.015	-0.014	20.839	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.028	0.023	19.841	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.046	0.024	16.528	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.038	0.030	15.373	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.001	-0.012	15.755	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.003	-0.013	13.547	0.139	0.139	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.768	-0.899	11.333	0.056	0.056	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.019	-0.018	10.829	0.090	0.090	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.019	0.018	11.514	0.117	0.117	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.054	0.026	7.013	1.213	1.213	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.014	0.013	6.551	1.013	1.013	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	0.001	7.694	0.249	0.249	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.019	-0.008	6.613	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.032	-0.024	3.186	0.103	0.799	1.332	-0.756	-1.272	0.000
105	A	105	LEU	0	0.010	0.000	3.918	-1.921	-2.265	-0.003	0.721	-0.374	-0.002
106	A	106	GLN	0	0.007	0.011	6.623	-0.242	-0.242	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.039	-0.020	2.206	-0.938	-1.086	2.047	-0.638	-1.261	-0.007
108	A	108	LEU	0	-0.074	-0.033	2.454	-2.184	-0.850	1.061	-0.363	-2.032	-0.002
109	A	109	TYR	0	-0.050	-0.043	4.728	0.055	0.112	-0.001	-0.011	-0.045	0.000
110	A	110	PRO	0	0.003	0.027	7.168	0.149	0.149	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.017	-0.009	9.547	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.931	-0.954	13.046	0.265	0.265	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.018	0.008	12.615	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.829	-0.919	13.881	0.438	0.438	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.022	-0.013	9.754	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.002	-0.001	14.338	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.057	-0.013	17.429	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.046	0.035	14.233	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.009	-0.003	15.796	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.921	0.942	17.458	-0.329	-0.329	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.050	-0.012	20.315	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.052	-0.018	15.752	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.003	0.019	20.135	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.056	-0.052	20.462	0.027	0.027	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.845	-0.934	19.796	0.193	0.193	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.038	-0.012	14.727	0.051	0.051	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.021	-0.003	16.013	0.092	0.092	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.014	-0.004	17.422	0.051	0.051	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.001	-0.011	14.033	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.031	0.003	11.583	0.135	0.135	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.062	-0.014	13.415	0.089	0.089	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.016	0.021	14.112	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.886	0.932	14.821	-0.563	-0.563	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.043	0.024	18.536	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.020	-0.012	21.907	0.020	0.020	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.787	-0.870	23.898	0.135	0.135	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.010	-0.012	26.168	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.829	0.882	28.051	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.009	-0.005	29.776	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.021	-0.017	28.886	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.042	-0.020	27.766	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.818	-0.909	25.002	0.163	0.163	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.884	0.954	25.170	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.008	0.010	21.416	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.912	0.956	25.313	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.031	-0.020	21.952	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.020	-0.006	23.491	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	0.017	23.834	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.004	-0.002	23.424	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.041	0.024	24.307	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.003	0.001	22.317	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.018	0.006	24.267	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.045	0.002	25.298	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.040	0.014	25.251	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.022	-0.013	25.954	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.001	0.012	23.425	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.006	-0.010	26.182	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.001	-0.024	26.273	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.030	0.013	28.383	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.003	0.021	30.107	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.034	0.019	31.136	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.898	0.961	28.407	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.067	0.037	32.012	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.009	-0.017	32.110	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.040	0.008	28.445	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.028	0.005	31.865	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.019	0.008	34.681	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.065	0.023	34.414	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.054	0.018	30.714	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.933	0.968	36.991	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.019	0.004	39.770	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.006	0.012	38.193	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.827	0.894	41.354	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.050	0.011	44.214	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.902	-0.948	46.043	0.035	0.035	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.793	-0.858	41.449	0.034	0.034	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.060	-0.026	41.506	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.051	0.040	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.004	0.000	41.030	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.744	-0.842	37.344	0.101	0.101	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.037	-0.013	32.699	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.018	0.011	36.240	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.021	-0.004	31.199	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.882	-0.947	33.024	0.148	0.148	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.039	0.019	35.077	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.054	-0.018	31.633	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.003	-0.011	29.093	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.868	-0.926	32.144	0.092	0.092	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.011	0.015	35.155	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.050	-0.031	28.185	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.051	-0.023	31.517	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.753	0.842	32.409	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.008	0.013	34.355	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.830	-0.892	35.285	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.844	-0.935	36.113	0.056	0.056	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.009	-0.001	33.287	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.002	0.025	36.254	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.058	-0.058	31.186	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.002	-0.017	35.737	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.015	-0.019	32.461	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.041	0.019	35.366	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.006	-0.006	32.631	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.807	-0.915	35.598	0.036	0.036	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.009	0.028	37.940	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.042	-0.024	38.825	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.005	0.008	36.845	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.004	-0.023	36.515	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.792	0.871	41.087	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.037	-0.011	40.489	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.031	0.005	37.922	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.009	-0.001	40.359	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.850	-0.924	39.399	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.037	-0.028	34.988	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.877	0.941	37.897	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.857	-0.907	40.337	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.053	-0.017	33.760	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.880	0.942	36.294	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.001	-0.006	37.309	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.906	0.945	37.235	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.003	0.001	30.584	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.956	0.973	35.858	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.000	0.015	38.461	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.059	-0.015	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.027	0.012	36.647	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.085	-0.022	31.565	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.893	0.942	33.075	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.021	0.001	33.664	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.115	-0.043	33.107	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.002	0.010	31.837	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.036	-0.007	31.315	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.000	0.004	25.757	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.064	0.020	28.568	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.021	-0.023	29.252	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.011	0.028	29.419	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.050	-0.055	28.995	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.026	-0.022	26.404	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.012	0.005	28.354	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.015	-0.002	26.977	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.023	0.013	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.013	-0.008	28.855	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.001	-0.002	29.779	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.806	-0.912	31.654	0.059	0.059	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.029	0.002	30.535	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.019	0.003	26.443	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.809	-0.888	28.211	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.029	0.012	30.743	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.056	0.020	27.409	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.841	0.891	25.805	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.952	0.969	28.663	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.030	0.026	31.660	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.008	-0.021	27.534	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.967	-1.002	29.195	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.010	0.007	31.132	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.011	-0.017	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.840	0.928	25.918	0.051	0.051	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.011	0.012	31.724	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.017	-0.010	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.038	0.018	31.616	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.859	0.959	23.784	0.087	0.087	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.031	0.020	26.958	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.005	-0.019	21.052	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.045	0.033	24.327	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.020	-0.014	21.585	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.024	-0.012	20.420	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.016	0.016	20.802	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.026	-0.004	21.588	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.014	-0.018	20.277	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.037	0.003	19.205	0.002	0.002	0.000	0.000	0.000	0.000

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