FMO DATABASE

FMODB ID: Z6V1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4998531.058897
FMO2-HF: Nuclear repulsion	4875071.991686
FMO2-HF: Total energy	-123459.067211
FMO2-MP2: Total energy	-123831.482424

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.
-24.375	-17.134	24.111	-10.93	-20.424	-0.078

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 : -0.071 / q_NPA : -0.021

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	0.892	0.935	3.798	0.825	3.622	-0.005	-1.237	-1.556	0.005
4	A	4	LEU	0	-0.032	-0.011	5.004	-0.439	-0.393	-0.001	-0.006	-0.039	0.000
5	A	5	GLU	-1	-0.851	-0.939	8.701	0.346	0.346	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.001	0.026	11.568	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.836	0.896	14.341	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.878	-0.913	17.607	0.058	0.058	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.080	-0.052	20.304	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.010	-0.012	19.142	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.010	0.003	16.307	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.035	-0.036	12.774	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.023	0.003	8.251	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.007	-0.005	8.484	0.167	0.167	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.019	-0.010	2.678	-1.793	-1.031	1.875	-0.601	-2.036	0.002
16	A	16	VAL	0	-0.003	-0.011	4.063	-1.201	-0.566	0.069	-0.196	-0.508	0.000
17	A	17	GLY	0	0.090	0.030	2.217	-2.037	-0.358	3.339	-2.424	-2.595	-0.012
18	A	18	GLU	-1	-0.856	-0.911	2.611	-0.354	-1.369	1.889	0.916	-1.790	-0.006
19	A	19	GLY	0	0.042	0.011	2.960	-1.099	-0.009	1.283	-0.821	-1.552	-0.011
20	A	20	VAL	0	-0.009	-0.022	2.357	-1.625	-0.676	3.926	-1.385	-3.490	-0.005
21	A	21	LEU	0	0.004	0.000	3.321	0.415	0.144	0.061	0.492	-0.282	0.000
22	A	22	LYS	1	0.782	0.885	2.335	-2.384	-1.905	1.349	-0.453	-1.376	0.003
23	A	23	GLU	-1	-0.856	-0.908	3.151	-0.689	1.069	0.660	-0.997	-1.421	-0.006
24	A	24	VAL	0	-0.060	-0.020	6.263	-0.264	-0.264	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.015	-0.002	9.596	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.009	0.001	12.441	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.002	-0.001	15.217	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.023	0.011	17.929	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.007	-0.004	20.967	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.033	-0.012	22.217	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.037	0.017	19.699	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.013	0.001	21.067	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	-0.001	15.364	0.034	0.034	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.015	0.013	19.310	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.004	-0.003	17.933	0.045	0.045	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.777	-0.880	18.534	0.220	0.220	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.962	0.958	19.504	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.876	0.935	17.597	-0.247	-0.247	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.043	-0.023	15.035	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.807	-0.898	16.243	0.291	0.291	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	0.007	16.956	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.040	0.006	8.354	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.011	0.008	13.214	0.061	0.061	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.024	-0.031	15.436	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.836	-0.867	9.976	0.601	0.601	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.005	-0.010	10.561	0.038	0.038	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.008	0.000	12.736	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.924	0.958	15.886	-0.364	-0.364	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.042	-0.020	11.692	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	-0.001	11.495	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.006	0.025	15.160	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.045	-0.018	17.163	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.939	0.956	19.719	-0.282	-0.282	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.016	0.025	22.878	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.029	0.008	19.326	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.022	0.000	22.446	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.032	0.023	22.585	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.045	-0.049	23.041	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.018	0.001	23.583	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.081	0.040	22.838	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.004	0.001	23.679	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.712	-0.872	25.762	0.141	0.141	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.002	0.016	28.240	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.012	0.000	25.531	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.775	0.894	24.938	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.029	0.012	28.363	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.085	0.021	31.373	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.922	-0.943	33.858	0.121	0.121	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.019	-0.015	27.737	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.014	-0.020	28.775	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.052	0.028	30.292	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.942	0.983	28.796	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	-0.020	25.392	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.023	0.014	28.645	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.012	-0.013	30.429	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.021	0.002	23.665	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.012	-0.017	24.901	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.002	28.904	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.874	-0.913	32.389	0.156	0.156	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.767	0.876	28.205	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.008	0.010	31.078	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.053	-0.016	25.412	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.051	0.039	27.808	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.993	0.978	27.725	-0.145	-0.145	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.006	-0.005	25.579	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.029	0.001	23.970	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.005	-0.003	17.536	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.035	-0.017	20.288	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	0.001	14.093	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	-0.003	15.822	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	0.008	12.837	0.080	0.080	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.029	0.000	14.685	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.003	0.007	15.283	0.047	0.047	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.075	0.027	17.446	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.021	0.012	19.594	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.009	0.005	18.962	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.020	0.014	16.110	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.862	-0.907	19.258	0.205	0.205	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.013	-0.003	22.731	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.002	-0.017	21.267	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.039	0.012	21.385	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.043	0.020	21.985	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	0.000	24.833	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.017	-0.003	22.370	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.002	0.005	24.354	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.011	-0.010	26.095	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.009	-0.011	27.506	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.049	-0.019	28.925	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.870	0.923	31.186	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.015	0.020	26.933	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.068	-0.019	23.710	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.035	0.023	19.338	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.014	-0.033	17.910	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.000	0.018	12.560	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.014	0.006	13.334	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.028	0.008	8.952	0.226	0.226	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.002	-0.003	10.146	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.011	-0.012	10.694	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.003	-0.008	12.868	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.045	-0.002	13.691	0.070	0.070	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.051	0.030	14.869	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.043	-0.018	14.779	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.001	-0.001	9.751	0.038	0.038	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.016	-0.006	12.961	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.854	-0.924	15.008	0.076	0.076	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.024	0.023	16.773	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.039	-0.011	12.573	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.058	0.034	14.556	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.004	-0.006	17.071	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.035	0.014	19.536	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.895	0.962	21.093	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.030	-0.002	21.745	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.033	-0.005	24.257	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.077	-0.033	26.801	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.040	-0.033	29.461	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.011	0.001	32.316	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.026	-0.008	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.871	-0.946	38.749	0.067	0.067	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.012	-0.012	36.659	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.821	0.891	30.611	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.001	-0.011	28.226	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.026	0.031	30.930	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.005	0.008	32.182	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.032	0.002	28.988	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.035	-0.006	27.118	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.025	0.010	24.643	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.014	-0.008	22.872	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.010	0.008	18.634	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.034	0.010	14.804	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.025	-0.005	15.480	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.029	0.002	11.685	0.020	0.020	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.062	-0.016	9.988	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.012	0.002	5.808	0.158	0.236	-0.001	-0.009	-0.067	0.000
154	A	154	ALA	0	0.032	0.000	6.558	-0.598	-0.598	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.771	-0.858	4.460	0.737	0.928	-0.001	-0.015	-0.175	0.000
156	A	156	LEU	0	0.045	0.010	5.269	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.731	0.823	6.893	-0.669	-0.669	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.017	-0.012	8.880	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.025	-0.021	10.352	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.792	0.887	9.645	-0.317	-0.317	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.012	0.007	14.393	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.078	-0.017	15.400	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.042	0.022	17.656	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.056	0.021	20.249	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.057	0.015	21.477	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.040	0.020	19.503	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.031	-0.016	13.898	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.916	0.962	18.251	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.832	-0.913	20.678	0.071	0.071	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.023	-0.016	17.752	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.043	-0.026	14.861	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.018	0.021	18.424	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.779	-0.899	19.133	0.022	0.022	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.007	0.000	16.269	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.054	0.025	18.103	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.807	0.906	20.951	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.008	-0.007	17.079	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.015	0.012	20.477	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.007	0.003	21.117	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.029	-0.011	23.326	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.040	-0.027	20.959	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.029	0.015	23.012	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.897	-0.926	17.229	-0.458	-0.458	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.842	-0.942	20.341	-0.207	-0.207	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.039	-0.016	15.878	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.073	-0.039	14.676	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.001	0.011	17.787	0.040	0.040	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.870	0.936	17.466	0.320	0.320	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.031	-0.003	17.453	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.845	-0.928	18.896	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.814	-0.872	16.732	-0.290	-0.290	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.046	-0.004	13.338	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.022	0.005	15.090	0.038	0.038	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.003	-0.009	13.864	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.037	0.005	12.503	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.024	0.001	12.389	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.065	0.031	9.535	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.803	0.875	8.244	0.196	0.196	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.008	-0.006	9.580	-0.090	-0.090	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.802	-0.887	1.903	-13.876	-15.813	9.668	-4.194	-3.537	-0.048
201	A	201	ALA	0	0.040	0.014	6.413	0.045	0.045	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.030	-0.007	7.663	0.218	0.218	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.030	-0.003	8.905	0.127	0.127	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.019	0.019	6.896	0.196	0.196	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.876	0.918	8.984	0.768	0.768	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	-0.004	12.167	0.101	0.101	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.009	-0.002	11.182	0.039	0.039	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.031	0.010	12.394	0.040	0.040	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.059	-0.022	13.996	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.820	0.900	16.837	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.007	0.016	13.649	0.025	0.025	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.961	0.985	16.531	0.306	0.306	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.004	0.002	19.378	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.066	-0.059	20.133	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.816	-0.909	17.710	0.011	0.011	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.865	-0.890	22.058	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.759	-0.878	24.843	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.061	0.028	25.396	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.060	-0.044	26.756	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.954	-0.973	28.235	0.046	0.046	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.918	0.954	30.284	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.067	-0.045	30.713	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.903	0.904	26.291	0.107	0.107	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.979	1.015	24.163	-0.063	-0.063	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.922	0.981	26.800	0.025	0.025	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.002	-0.019	27.021	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.014	0.004	22.120	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.059	-0.018	25.652	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.028	0.018	26.588	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.016	0.013	28.032	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.045	-0.047	25.586	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.001	0.019	30.754	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.034	0.021	34.436	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.021	0.014	31.475	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.045	0.016	32.517	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.012	-0.002	33.681	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.002	0.003	34.149	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.815	-0.889	29.620	0.064	0.064	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.005	0.005	34.067	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLN	0	0.005	0.006	37.069	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.058	-0.043	35.406	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.877	0.934	36.967	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.011	-0.018	32.189	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.017	0.011	32.045	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.034	-0.010	31.312	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.002	0.007	26.441	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	HIS	1	0.891	0.927	24.574	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.039	0.010	24.271	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.029	-0.006	25.105	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.004	0.010	28.074	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.004	0.004	25.163	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.018	0.010	26.749	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.004	-0.030	28.179	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.027	0.018	31.076	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.034	-0.032	25.447	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.008	0.017	30.222	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.014	-0.015	32.839	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.021	0.001	31.834	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.010	0.001	31.924	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.041	-0.006	33.771	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.033	-0.011	36.498	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.006	-0.007	35.737	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.932	0.982	36.788	0.047	0.047	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.020	-0.007	38.622	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.090	-0.041	39.107	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.008	0.002	41.083	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.061	-0.025	36.624	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.847	-0.933	32.618	-0.112	-0.112	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.848	-0.943	34.792	-0.074	-0.074	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.008	-0.005	29.682	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.016	30.852	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.010	0.005	30.973	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.009	0.001	26.236	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.023	0.014	27.023	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.865	0.906	28.885	0.066	0.066	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.889	0.943	24.801	0.148	0.148	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.020	0.004	23.121	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.024	-0.004	26.047	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.001	0.011	28.982	0.008	0.008	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.012	-0.003	19.498	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.065	-0.036	24.114	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.063	-0.012	26.115	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.015	0.000	29.321	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.006	-0.001	30.249	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.029	0.013	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.019	0.008	34.903	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.014	0.005	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.000	-0.010	41.623	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.001	-0.003	39.577	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.004	0.007	44.204	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.028	-0.007	43.419	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.802	-0.906	46.085	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.905	-0.943	46.322	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.066	-0.028	39.738	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.025	-0.002	42.915	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.022	0.012	44.045	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.034	-0.011	39.492	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.089	-0.040	38.770	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	SER	0	0.015	-0.005	44.438	0.000	0.000	0.000	0.000	0.000	0.000
300	A	309	LEU	0	0.037	0.031	40.100	0.001	0.001	0.000	0.000	0.000	0.000
301	A	310	HIS	0	-0.057	-0.037	37.617	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	311	TRP	0	0.053	0.013	35.875	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.015	-0.005	29.891	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	313	VAL	0	-0.010	-0.012	33.127	0.000	0.000	0.000	0.000	0.000	0.000
305	A	314	PRO	0	0.011	0.009	30.193	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.002	-0.012	32.122	0.001	0.001	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.020	0.017	31.446	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	317	PRO	0	0.023	0.033	25.884	0.004	0.004	0.000	0.000	0.000	0.000
309	A	318	GLY	0	-0.001	0.010	26.457	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	319	ARG	1	0.802	0.892	27.145	0.101	0.101	0.000	0.000	0.000	0.000
311	A	320	LEU	0	-0.008	-0.002	27.876	0.008	0.008	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.020	-0.005	31.994	0.002	0.002	0.000	0.000	0.000	0.000
313	A	322	VAL	0	-0.014	-0.003	33.008	0.003	0.003	0.000	0.000	0.000	0.000
314	A	323	ARG	1	0.891	0.946	35.804	0.030	0.030	0.000	0.000	0.000	0.000
315	A	324	PRO	0	0.059	0.050	39.471	0.001	0.001	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.009	-0.014	39.319	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	326	PRO	0	0.046	0.024	43.620	0.003	0.003	0.000	0.000	0.000	0.000
318	A	327	GLU	-1	-0.770	-0.887	46.127	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.016	0.005	47.104	0.000	0.000	0.000	0.000	0.000	0.000
320	A	329	LEU	0	0.006	0.006	41.892	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	330	LEU	0	0.007	0.002	40.970	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	ARG	1	0.784	0.879	43.469	0.005	0.005	0.000	0.000	0.000	0.000
323	A	332	GLU	-1	-0.940	-0.961	45.406	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	333	ALA	0	0.010	-0.002	40.321	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	334	PHE	0	-0.019	-0.009	40.131	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	335	ALA	0	0.037	0.013	42.309	0.001	0.001	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.037	0.011	41.838	0.000	0.000	0.000	0.000	0.000	0.000
328	A	337	TRP	0	-0.034	-0.032	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	ARG	1	0.952	0.973	39.279	0.004	0.004	0.000	0.000	0.000	0.000
330	A	339	GLU	-1	-0.798	-0.875	41.474	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.817	-0.892	37.255	-0.049	-0.049	0.000	0.000	0.000	0.000
332	A	341	LEU	0	0.001	0.007	34.887	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	342	LYS	1	0.822	0.887	38.214	0.015	0.015	0.000	0.000	0.000	0.000
334	A	343	GLY	0	-0.047	-0.007	40.775	0.001	0.001	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.071	-0.048	34.135	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	345	GLY	0	-0.024	-0.002	37.177	0.001	0.001	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.041	-0.013	33.283	0.004	0.004	0.000	0.000	0.000	0.000
338	A	347	LEU	0	-0.021	-0.001	37.437	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)