FMO DATABASE

FMODB ID: R98V8

Calculation Name: 1UJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UJN

Chain ID: A

ChEMBL ID:

UniProt ID: P83703

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5011113.960333
FMO2-HF: Nuclear repulsion	4887654.53704
FMO2-HF: Total energy	-123459.423293
FMO2-MP2: Total energy	-123831.7715

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.
-28.558	-19.575	25.489	-12.088	-22.388	-0.098

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 : -0.080 / q_NPA : -0.026

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	0.871	0.915	3.457	1.048	3.923	0.074	-1.384	-1.566	0.001
4	A	4	LEU	0	-0.022	-0.005	5.057	-0.394	-0.354	-0.001	-0.006	-0.034	0.000
5	A	5	GLU	-1	-0.836	-0.920	8.745	0.365	0.365	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.007	0.024	11.533	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.812	0.890	14.236	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.859	-0.921	17.563	0.053	0.053	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.084	-0.041	20.510	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.002	-0.019	19.124	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.010	0.010	16.494	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.036	-0.041	12.906	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.016	0.000	8.471	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.004	-0.017	8.443	0.147	0.147	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.011	0.001	2.607	-2.006	-1.105	1.789	-0.626	-2.064	0.002
16	A	16	VAL	0	-0.011	-0.016	3.796	-1.332	-0.582	0.148	-0.239	-0.659	0.000
17	A	17	GLY	0	0.089	0.034	2.280	-2.935	-1.340	3.312	-2.334	-2.573	-0.012
18	A	18	GLU	-1	-0.857	-0.900	2.516	0.234	-0.902	1.872	1.021	-1.758	-0.005
19	A	19	GLY	0	0.053	0.017	2.840	-0.815	0.102	1.662	-0.898	-1.682	-0.013
20	A	20	VAL	0	-0.016	-0.029	2.306	-2.085	-1.031	4.420	-1.732	-3.742	-0.006
21	A	21	LEU	0	-0.003	-0.011	3.259	0.730	0.048	0.077	0.939	-0.334	0.000
22	A	22	LYS	1	0.789	0.888	2.385	-2.610	-1.836	1.326	-0.552	-1.548	0.005
23	A	23	GLU	-1	-0.818	-0.888	2.768	-2.917	-0.154	1.297	-1.829	-2.231	-0.019
24	A	24	VAL	0	-0.049	-0.013	6.089	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.008	-0.007	9.648	-0.197	-0.197	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.006	-0.001	12.651	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.001	0.004	15.298	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.015	0.011	17.972	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.005	-0.006	20.787	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.028	-0.009	22.245	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.036	0.020	19.730	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.003	-0.003	21.051	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	0.001	15.165	0.040	0.040	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.016	0.010	19.017	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.006	-0.002	17.740	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.787	-0.883	18.083	0.234	0.234	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.924	0.939	18.976	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.853	0.925	16.915	-0.268	-0.268	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.017	-0.010	14.670	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.818	-0.900	15.834	0.315	0.315	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	0.000	16.886	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.028	0.006	7.979	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.006	0.007	13.105	0.071	0.071	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.019	-0.026	15.389	0.029	0.029	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.831	-0.869	9.841	0.700	0.700	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.005	-0.005	10.352	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.004	-0.001	12.680	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.920	0.955	15.928	-0.399	-0.399	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.046	-0.025	11.446	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.006	0.005	11.314	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.018	0.023	15.042	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.035	-0.002	17.123	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.899	0.931	19.782	-0.314	-0.314	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.030	0.040	22.805	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.020	-0.003	19.386	0.030	0.030	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	0.003	22.180	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.061	0.038	22.333	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.039	22.861	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.016	-0.004	23.408	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.049	0.036	22.270	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.010	0.006	22.954	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.725	-0.858	24.872	0.151	0.151	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.017	0.018	27.495	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.002	0.011	25.039	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.752	0.883	24.600	-0.163	-0.163	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.033	0.004	27.981	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.060	0.014	31.103	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.890	-0.927	33.553	0.132	0.132	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.025	-0.012	27.449	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.004	-0.021	28.285	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.052	0.031	29.780	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.947	0.990	28.898	-0.176	-0.176	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	-0.018	25.306	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.002	0.001	28.550	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.027	-0.025	30.267	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.009	0.000	23.772	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.015	-0.016	24.702	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.009	28.742	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.858	-0.910	32.220	0.167	0.167	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.761	0.866	27.486	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.014	0.011	30.573	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.050	-0.013	25.226	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.052	0.038	27.991	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.890	0.927	27.681	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.003	-0.006	25.683	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.021	0.006	23.959	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.002	-0.012	17.529	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.039	-0.014	20.083	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.011	0.003	13.878	0.042	0.042	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.003	-0.001	15.319	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.011	12.496	0.095	0.095	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.029	-0.002	14.364	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.021	0.015	15.022	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.045	0.020	17.376	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.012	-0.001	19.092	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.008	0.002	18.688	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.016	-0.005	15.794	0.023	0.023	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.854	-0.915	18.935	0.218	0.218	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.025	0.008	22.501	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.001	-0.006	20.823	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.050	0.018	21.216	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.049	0.024	21.744	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.013	0.001	24.450	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.009	0.002	22.235	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	0.005	24.203	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.045	-0.023	26.167	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.014	-0.029	27.334	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.035	-0.014	28.848	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.926	0.961	31.296	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.031	0.039	26.954	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.034	-0.013	23.696	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.041	0.028	19.401	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.040	-0.044	17.702	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.012	0.022	12.439	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.008	0.007	12.993	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.036	0.006	8.511	0.252	0.252	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.004	0.004	9.736	-0.167	-0.167	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.010	-0.015	10.440	0.044	0.044	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.001	-0.008	12.583	-0.106	-0.106	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.040	-0.004	13.478	0.069	0.069	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.056	0.028	14.523	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.044	-0.021	14.648	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.004	0.004	9.510	0.051	0.051	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.008	0.008	12.648	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.838	-0.919	15.008	0.064	0.064	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.026	0.020	16.810	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.034	-0.012	12.597	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.043	0.031	14.596	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.008	-0.001	17.017	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.034	0.006	19.577	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.818	0.909	21.117	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.032	-0.003	21.514	0.024	0.024	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.026	-0.005	24.101	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.069	-0.035	26.430	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.036	-0.031	29.176	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.015	0.001	32.011	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.026	-0.013	35.807	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.861	-0.936	38.593	0.070	0.070	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.007	-0.012	36.249	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.823	0.894	30.030	-0.095	-0.095	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.005	-0.016	27.942	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.015	0.031	30.443	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.002	0.012	32.080	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.033	0.002	28.926	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.041	-0.010	26.970	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.019	-0.003	24.572	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.017	-0.001	22.868	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.026	0.021	18.587	0.018	0.018	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.039	0.005	14.837	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.032	-0.005	15.409	0.022	0.022	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.017	0.002	11.664	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.059	-0.023	9.765	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.007	-0.008	5.696	0.163	0.246	-0.001	-0.011	-0.070	0.000
154	A	154	ALA	0	0.037	0.005	6.657	-0.543	-0.543	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.777	-0.855	4.144	0.763	0.996	-0.001	-0.037	-0.196	0.000
156	A	156	LEU	0	0.011	-0.005	5.148	-0.291	-0.291	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.755	0.825	6.648	-0.780	-0.780	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.008	-0.003	8.668	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.012	-0.013	10.186	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.751	0.862	9.453	-0.221	-0.221	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.005	0.007	13.871	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.073	-0.014	15.139	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.020	0.003	17.263	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.051	0.022	19.745	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.056	0.017	21.128	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.044	0.021	19.341	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.040	-0.022	13.582	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.916	0.971	17.959	0.044	0.044	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.816	-0.905	20.482	0.070	0.070	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.011	-0.016	17.551	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.028	-0.014	14.660	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.015	0.019	18.364	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.772	-0.894	19.285	0.031	0.031	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.009	0.003	16.357	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.043	0.024	18.219	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.778	0.898	21.186	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.006	-0.018	17.062	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.005	-0.002	20.449	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.006	-0.005	21.236	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.024	-0.012	23.295	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.040	-0.025	21.098	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.027	0.018	23.002	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.878	-0.921	17.528	-0.455	-0.455	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.836	-0.933	20.293	-0.213	-0.213	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.060	-0.031	16.114	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.073	-0.043	14.864	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.006	0.009	17.954	0.038	0.038	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.907	0.950	18.034	0.326	0.326	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.033	0.010	17.834	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.824	-0.897	18.969	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.827	-0.879	16.532	-0.324	-0.324	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.056	-0.005	13.455	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.030	0.005	15.146	0.045	0.045	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.000	-0.005	13.372	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.043	0.012	12.136	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.009	0.003	12.515	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.050	0.021	9.167	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.805	0.869	7.998	0.162	0.162	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.005	0.000	9.308	-0.084	-0.084	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.809	-0.890	1.949	-15.449	-16.633	9.515	-4.400	-3.931	-0.051
201	A	201	ALA	0	0.044	0.017	6.305	0.185	0.185	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.036	-0.007	7.988	0.250	0.250	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.027	0.000	8.976	0.136	0.136	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.022	0.018	7.005	0.201	0.201	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.880	0.923	9.083	0.768	0.768	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.001	12.537	0.096	0.096	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.001	0.006	11.373	0.036	0.036	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.028	0.007	12.437	0.032	0.032	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.068	-0.024	14.100	0.012	0.012	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.835	0.919	16.950	-0.118	-0.118	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.018	0.018	13.792	0.028	0.028	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.958	0.984	16.648	0.306	0.306	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.019	-0.007	19.592	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.044	-0.047	20.114	0.021	0.021	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.812	-0.913	18.137	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.843	-0.890	22.155	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.788	-0.894	24.936	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.056	0.027	25.287	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.070	-0.045	26.557	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.877	-0.920	27.720	0.057	0.057	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.932	0.956	30.104	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.051	-0.027	30.492	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.886	0.909	25.850	0.107	0.107	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.950	1.003	23.937	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.927	0.973	26.331	0.024	0.024	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.010	-0.001	26.897	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.023	0.006	21.916	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.045	-0.015	25.505	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.022	0.017	26.204	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.017	0.021	27.936	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.060	-0.051	25.399	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.014	0.002	30.547	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.012	0.022	33.757	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.010	0.004	31.057	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.064	0.020	32.086	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.019	0.012	33.252	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.019	0.013	34.091	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.837	-0.896	29.010	0.067	0.067	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.007	0.006	33.438	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.004	0.004	36.524	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.068	-0.057	34.842	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.874	0.928	36.327	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.006	-0.019	31.505	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.013	0.010	31.340	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.020	0.004	30.821	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.013	-0.002	26.017	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	HIS	1	0.878	0.930	23.898	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.018	-0.003	23.934	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.016	0.001	24.840	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.010	0.017	27.958	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.020	-0.004	24.995	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.017	0.010	26.648	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.003	-0.038	28.156	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.040	0.031	30.946	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.051	-0.045	25.319	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.002	0.016	30.086	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.006	-0.019	32.928	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.022	0.006	31.726	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.011	-0.003	31.857	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.037	0.000	33.801	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.023	-0.013	36.523	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.019	0.004	35.784	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.809	0.912	36.784	0.052	0.052	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.024	-0.009	38.841	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.066	-0.034	38.766	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.014	0.006	41.158	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.052	-0.028	36.699	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.828	-0.912	32.906	-0.110	-0.110	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.834	-0.938	35.179	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.028	-0.022	30.081	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.003	0.006	30.724	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.016	0.002	31.211	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.019	0.000	26.204	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.022	0.017	27.160	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.846	0.906	28.933	0.072	0.072	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.850	0.907	24.510	0.159	0.159	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.021	0.004	23.243	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.019	-0.003	26.074	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.018	0.013	28.994	0.008	0.008	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.007	-0.004	19.181	0.013	0.013	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.060	-0.035	23.948	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.059	-0.021	25.725	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.014	0.006	28.965	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.007	-0.003	29.894	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.023	0.017	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.022	0.007	34.715	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.005	0.005	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.001	-0.010	41.121	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.008	-0.001	39.711	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.022	0.011	44.379	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.015	-0.008	43.136	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.793	-0.900	46.027	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.834	-0.919	45.540	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.040	-0.013	39.386	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.015	0.004	42.651	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.030	-0.013	44.172	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.037	-0.009	39.302	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.092	-0.032	38.771	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	SER	0	0.013	-0.002	44.274	0.000	0.000	0.000	0.000	0.000	0.000
300	A	309	LEU	0	0.046	0.038	40.403	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	HIS	0	-0.063	-0.055	37.622	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	311	TRP	0	0.054	0.016	35.838	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.012	-0.003	29.712	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	313	VAL	0	-0.021	-0.007	33.072	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	PRO	0	-0.010	-0.002	30.023	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.018	-0.023	32.095	0.004	0.004	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.027	0.019	31.317	0.000	0.000	0.000	0.000	0.000	0.000
308	A	317	PRO	0	0.009	0.010	25.938	0.006	0.006	0.000	0.000	0.000	0.000
309	A	318	GLY	0	0.004	0.015	26.722	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	319	ARG	1	0.819	0.904	27.361	0.099	0.099	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.008	0.005	27.833	0.007	0.007	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.016	0.001	31.991	0.002	0.002	0.000	0.000	0.000	0.000
313	A	322	VAL	0	-0.008	-0.013	32.718	0.003	0.003	0.000	0.000	0.000	0.000
314	A	323	ARG	1	0.887	0.948	35.625	0.030	0.030	0.000	0.000	0.000	0.000
315	A	324	PRO	0	0.074	0.059	39.315	0.001	0.001	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.022	-0.019	39.508	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	326	PRO	0	0.034	0.014	43.668	0.003	0.003	0.000	0.000	0.000	0.000
318	A	327	GLU	-1	-0.800	-0.891	46.018	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.029	0.013	46.887	0.000	0.000	0.000	0.000	0.000	0.000
320	A	329	LEU	0	0.011	0.015	41.841	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	330	LEU	0	0.016	0.006	40.887	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	331	ARG	1	0.788	0.878	43.078	0.005	0.005	0.000	0.000	0.000	0.000
323	A	332	GLU	-1	-0.925	-0.955	45.338	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	333	ALA	0	0.006	-0.002	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	334	PHE	0	-0.019	-0.012	40.451	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	335	ALA	0	0.029	0.009	42.338	0.001	0.001	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.040	0.010	41.773	0.000	0.000	0.000	0.000	0.000	0.000
328	A	337	TRP	0	-0.040	-0.033	34.995	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	ARG	1	0.907	0.947	39.263	0.005	0.005	0.000	0.000	0.000	0.000
330	A	339	GLU	-1	-0.804	-0.876	41.667	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.746	-0.866	37.386	-0.053	-0.053	0.000	0.000	0.000	0.000
332	A	341	LEU	0	-0.008	0.005	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	342	LYS	1	0.787	0.870	38.140	0.017	0.017	0.000	0.000	0.000	0.000
334	A	343	GLY	0	-0.033	-0.009	40.232	0.001	0.001	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.059	-0.031	33.720	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	345	GLY	0	-0.007	0.002	36.689	0.001	0.001	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.024	-0.010	32.990	0.004	0.004	0.000	0.000	0.000	0.000
338	A	347	LEU	0	-0.020	0.005	37.198	0.003	0.003	0.000	0.000	0.000	0.000

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