FMO DATABASE

FMODB ID: YZZN2

Calculation Name: 4LL1-A-Xray372

Preferred Name: Thioredoxin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4LL1

Chain ID: A

ChEMBL ID: CHEMBL2010624

UniProt ID: P10599

Base Structure: X-ray

Registration Date: 2023-06-21

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3355460.894654
FMO2-HF: Nuclear repulsion	3246750.246767
FMO2-HF: Total energy	-108710.647887
FMO2-MP2: Total energy	-109027.15357

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:7:ILE)

Summations of interaction energy for fragment #1(A:7:ILE)

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.
-16.031	-3.58	11.074	-6.761	-16.766	-0.028

Interaction energy analysis for fragmet #1(A:7:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.001

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	9	SER	0	-0.039	-0.046	2.733	-2.236	0.862	0.246	-1.502	-1.841	0.003
4	A	10	PHE	0	0.001	-0.006	2.273	-1.124	-0.017	2.404	-0.969	-2.542	-0.008
5	A	11	GLU	-1	-0.783	-0.869	4.091	-0.797	-0.695	0.005	-0.033	-0.074	0.000
6	A	12	VAL	0	-0.008	0.007	7.796	0.143	0.143	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.018	-0.014	11.383	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	14	PHE	0	0.027	0.006	14.067	0.039	0.039	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.013	-0.027	17.677	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.846	-0.916	19.942	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.058	-0.039	18.207	0.003	0.003	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.924	-0.953	20.103	-0.222	-0.222	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.815	0.933	23.489	0.109	0.109	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.021	-0.003	24.869	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.027	-0.027	22.162	0.016	0.016	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.042	0.002	27.391	0.001	0.001	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.065	-0.058	29.791	0.003	0.003	0.000	0.000	0.000	0.000
18	A	24	GLY	0	-0.011	-0.022	31.434	0.001	0.001	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.863	-0.893	27.090	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.835	0.883	24.960	0.032	0.032	0.000	0.000	0.000	0.000
21	A	27	VAL	0	0.011	0.016	20.053	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.001	-0.018	20.067	0.015	0.015	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.015	0.005	16.724	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.794	0.895	13.085	0.243	0.243	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.019	0.017	7.818	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.054	-0.021	7.984	0.091	0.091	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.013	0.004	3.086	-0.754	-0.213	0.132	-0.113	-0.561	0.000
28	A	34	GLU	-1	-0.776	-0.868	3.522	-0.924	-0.648	0.002	-0.063	-0.215	0.000
29	A	35	VAL	0	-0.035	-0.014	2.346	-3.599	-1.667	2.856	-1.623	-3.166	-0.007
30	A	36	CYS	0	0.007	-0.005	3.675	-1.319	-0.973	0.008	-0.038	-0.316	0.000
31	A	37	GLU	-1	-0.872	-0.920	4.655	3.834	4.082	-0.001	-0.012	-0.235	0.000
32	A	38	VAL	0	-0.005	-0.018	5.922	0.353	0.353	0.000	0.000	0.000	0.000
33	A	39	THR	0	-0.005	0.009	2.415	0.363	0.780	0.661	-0.223	-0.854	0.001
34	A	40	ARG	1	0.960	0.986	5.864	-1.281	-1.281	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.015	-0.018	4.592	0.287	0.393	-0.001	-0.005	-0.100	0.000
36	A	42	LYS	1	0.916	0.950	7.182	-0.750	-0.750	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.050	0.028	9.169	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.004	0.006	7.279	0.109	0.109	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.844	0.902	9.939	-0.267	-0.267	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.009	-0.012	11.509	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.003	0.004	14.108	0.027	0.027	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.015	0.022	16.858	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.030	-0.023	18.952	0.024	0.024	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.051	0.015	21.700	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.006	0.001	24.246	0.014	0.014	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.021	0.012	26.906	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.882	0.950	29.829	0.089	0.089	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.012	-0.011	31.680	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.029	-0.016	34.070	0.004	0.004	0.000	0.000	0.000	0.000
50	A	56	TRP	0	-0.010	-0.019	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	57	MET	0	-0.005	-0.008	40.116	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.033	0.028	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.054	0.031	45.774	0.002	0.002	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.058	-0.053	44.937	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.003	0.021	43.563	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.026	0.012	38.101	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	CYS	0	-0.018	0.004	40.055	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	LYS	1	1.001	0.991	30.407	0.048	0.048	0.000	0.000	0.000	0.000
59	A	65	GLN	0	0.026	0.021	35.717	0.004	0.004	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.057	-0.051	29.441	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.035	-0.019	31.195	0.008	0.008	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.779	-0.870	26.565	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.088	-0.059	28.059	0.007	0.007	0.000	0.000	0.000	0.000
64	A	70	LEU	0	0.002	0.013	22.428	0.005	0.005	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.890	0.927	23.227	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	72	TYR	0	-0.071	-0.049	19.577	0.005	0.005	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.946	-0.980	18.425	0.020	0.020	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.836	-0.891	17.128	0.058	0.058	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.047	-0.033	14.409	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.028	0.006	12.294	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.008	-0.005	13.814	0.055	0.055	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.021	-0.016	10.304	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.811	-0.893	14.866	0.053	0.053	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.902	-0.933	15.331	0.249	0.249	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.088	-0.058	13.030	0.079	0.079	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.002	-0.002	16.496	0.006	0.006	0.000	0.000	0.000	0.000
77	A	83	THR	0	-0.011	-0.005	17.353	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.036	0.029	18.198	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.886	-0.960	15.812	0.246	0.246	0.000	0.000	0.000	0.000
80	A	86	ASN	0	-0.109	-0.046	16.115	0.013	0.013	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.882	-0.934	15.620	0.420	0.420	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.114	-0.056	10.924	0.082	0.082	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.061	0.045	9.280	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.044	-0.038	9.131	0.224	0.224	0.000	0.000	0.000	0.000
85	A	91	MET	0	0.013	0.026	4.942	-0.151	-0.006	0.000	-0.021	-0.125	0.000
86	A	92	ARG	1	0.968	0.967	7.530	-0.317	-0.317	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.031	0.024	8.010	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.015	0.008	8.823	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.053	-0.017	9.900	0.078	0.078	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.901	0.942	8.502	0.214	0.214	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.019	-0.011	6.749	0.164	0.164	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.791	-0.881	8.822	-0.306	-0.306	0.000	0.000	0.000	0.000
93	A	99	TYR	0	0.060	0.021	8.201	0.076	0.076	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.841	0.889	12.640	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.021	0.017	13.959	0.025	0.025	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.007	-0.011	17.372	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	103	PHE	0	-0.026	0.001	18.707	0.013	0.013	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.776	-0.866	23.284	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.038	-0.003	24.443	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	PRO	0	0.012	0.001	27.668	0.005	0.005	0.000	0.000	0.000	0.000
101	A	107	GLN	0	0.061	0.049	30.957	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.031	-0.006	34.458	0.004	0.004	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.057	-0.028	34.882	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.104	0.041	29.554	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.005	0.005	30.430	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	112	THR	0	0.032	0.031	31.826	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.000	0.011	33.106	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.018	-0.014	35.831	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.900	0.935	33.751	0.067	0.067	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.033	0.030	33.994	0.003	0.003	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.903	0.951	35.382	0.056	0.056	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.012	-0.043	37.360	0.003	0.003	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.016	-0.001	34.646	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	SER	0	-0.038	-0.025	29.652	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.023	-0.004	27.616	0.009	0.009	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.781	-0.871	22.026	-0.169	-0.169	0.000	0.000	0.000	0.000
117	A	123	TYR	0	0.013	-0.007	22.833	0.019	0.019	0.000	0.000	0.000	0.000
118	A	124	TRP	0	-0.018	-0.012	17.183	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.017	0.011	13.972	0.031	0.031	0.000	0.000	0.000	0.000
120	A	126	LYS	1	0.802	0.890	13.147	0.109	0.109	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.023	0.010	9.329	0.044	0.044	0.000	0.000	0.000	0.000
122	A	128	PHE	0	-0.016	-0.023	8.750	-0.072	-0.072	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.002	0.009	2.435	-0.877	-0.355	1.637	-0.358	-1.801	-0.002
124	A	130	ASP	-1	-0.781	-0.856	6.210	0.520	0.520	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.917	0.939	2.344	-7.544	-6.176	1.685	-0.596	-2.457	-0.002
126	A	132	PRO	0	-0.019	-0.021	6.482	-0.233	-0.233	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.020	-0.007	8.893	0.150	0.150	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.028	-0.007	6.144	0.458	0.458	0.000	0.000	0.000	0.000
129	A	135	PRO	0	0.019	0.009	8.482	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.027	-0.004	7.562	0.182	0.182	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.021	0.023	2.517	-2.048	0.195	1.440	-1.205	-2.479	-0.013
132	A	138	GLU	-1	-0.829	-0.906	6.360	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.009	0.007	7.817	-0.167	-0.167	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.836	0.906	9.595	0.320	0.320	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.825	0.906	11.677	0.518	0.518	0.000	0.000	0.000	0.000
136	A	142	ASN	0	0.012	-0.015	15.125	0.027	0.027	0.000	0.000	0.000	0.000
137	A	143	PHE	0	0.002	0.007	18.803	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.845	-0.914	21.317	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.068	-0.031	25.034	0.009	0.009	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.051	-0.034	27.848	0.004	0.004	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.023	-0.012	43.081	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.800	-0.867	43.344	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	156	LEU	0	0.000	0.000	40.143	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	MET	0	-0.019	-0.018	43.764	0.004	0.004	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.013	0.023	46.884	0.001	0.001	0.000	0.000	0.000	0.000
146	A	159	PRO	0	-0.015	-0.006	49.351	0.001	0.001	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.013	0.008	48.749	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	SER	0	-0.037	-0.032	52.030	0.002	0.002	0.000	0.000	0.000	0.000
149	A	162	ALA	0	-0.005	0.010	54.028	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.873	0.921	56.137	0.017	0.017	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.861	0.929	54.928	0.016	0.016	0.000	0.000	0.000	0.000
152	A	165	GLU	-1	-0.794	-0.882	59.691	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.821	0.915	62.182	0.008	0.008	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.894	0.951	64.195	0.010	0.010	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.094	-0.068	66.873	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.068	0.042	69.323	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	SER	0	-0.046	-0.026	72.682	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	MET	0	0.046	0.028	75.768	0.000	0.000	0.000	0.000	0.000	0.000
159	A	172	PHE	0	0.048	0.021	79.094	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	ILE	0	0.004	0.005	76.028	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	PRO	0	0.065	0.031	75.584	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.789	-0.882	72.016	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.063	0.048	72.866	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	ARG	1	0.780	0.855	67.820	0.013	0.013	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.022	-0.013	64.653	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.073	-0.065	64.002	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.026	0.010	59.727	0.001	0.001	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.018	0.012	60.238	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.006	-0.009	56.926	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.933	0.952	56.011	0.022	0.022	0.000	0.000	0.000	0.000
171	A	184	ILE	0	-0.009	0.010	50.105	0.002	0.002	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.789	-0.899	52.850	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.815	0.928	47.496	0.026	0.026	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.893	0.932	43.336	0.036	0.036	0.000	0.000	0.000	0.000
175	A	188	GLY	0	0.001	0.007	43.520	0.001	0.001	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.006	-0.022	43.920	0.001	0.001	0.000	0.000	0.000	0.000
177	A	191	GLU	-1	-0.826	-0.920	40.579	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.027	-0.012	44.296	0.000	0.000	0.000	0.000	0.000	0.000
179	A	193	ASP	-1	-0.770	-0.877	47.491	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.843	-0.883	49.409	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	195	ILE	0	-0.037	-0.009	48.708	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	196	SER	0	-0.025	-0.022	52.458	0.002	0.002	0.000	0.000	0.000	0.000
183	A	197	ILE	0	0.008	-0.010	55.263	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	198	HIS	0	-0.031	0.000	57.604	0.001	0.001	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.018	-0.019	59.416	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.819	-0.848	61.572	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	201	PHE	0	-0.004	-0.016	61.028	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	GLU	-1	-0.810	-0.890	65.787	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	203	ASN	0	-0.026	-0.018	67.940	0.000	0.000	0.000	0.000	0.000	0.000
190	A	204	THR	0	0.097	0.053	70.522	0.000	0.000	0.000	0.000	0.000	0.000
191	A	205	SER	0	-0.035	-0.020	70.511	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.057	0.038	72.660	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ARG	1	0.813	0.919	69.848	0.006	0.006	0.000	0.000	0.000	0.000
194	A	208	ILE	0	0.063	0.050	71.301	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.040	-0.024	66.845	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	-0.018	-0.015	64.182	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.028	0.043	62.803	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	LYS	1	0.869	0.913	58.916	0.006	0.006	0.000	0.000	0.000	0.000
199	A	213	ALA	0	0.032	0.020	55.678	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	214	ALA	0	-0.028	-0.024	52.660	0.001	0.001	0.000	0.000	0.000	0.000
201	A	215	ILE	0	0.053	0.054	47.126	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	VAL	0	-0.061	-0.038	46.610	0.002	0.002	0.000	0.000	0.000	0.000
203	A	217	ALA	0	0.031	0.011	42.457	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	218	ARG	1	0.842	0.900	41.109	0.019	0.019	0.000	0.000	0.000	0.000
205	A	219	HIS	0	0.036	0.007	38.120	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	220	THR	0	-0.004	0.000	33.844	0.002	0.002	0.000	0.000	0.000	0.000
207	A	221	TYR	0	-0.024	-0.014	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	LEU	0	0.078	0.057	27.390	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ALA	0	-0.004	-0.010	31.591	0.004	0.004	0.000	0.000	0.000	0.000
210	A	224	ASN	0	0.002	-0.006	33.096	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.061	0.041	30.271	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	GLN	0	0.013	-0.007	31.296	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	227	THR	0	0.028	0.030	30.944	0.000	0.000	0.000	0.000	0.000	0.000
214	A	228	LYS	1	0.865	0.940	33.147	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	229	VAL	0	0.028	0.005	36.438	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	230	LEU	0	-0.015	-0.002	39.215	0.002	0.002	0.000	0.000	0.000	0.000
217	A	231	THR	0	-0.019	-0.015	41.886	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	GLN	0	0.065	0.051	43.877	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	LYS	1	0.842	0.912	45.779	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	LEU	0	0.027	0.016	45.039	0.001	0.001	0.000	0.000	0.000	0.000
221	A	235	SER	0	0.018	0.007	49.580	0.001	0.001	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.021	-0.025	52.481	0.000	0.000	0.000	0.000	0.000	0.000
223	A	237	VAL	0	0.017	0.021	55.413	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.978	0.992	58.968	0.004	0.004	0.000	0.000	0.000	0.000
225	A	239	GLY	0	0.012	0.003	62.072	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	ASN	0	0.019	0.000	64.867	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	HIS	0	-0.009	-0.009	68.197	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.002	0.016	67.039	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	ILE	0	0.045	0.013	70.952	0.000	0.000	0.000	0.000	0.000	0.000
230	A	244	SER	0	-0.030	-0.024	73.849	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.038	0.023	74.797	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	THR	0	-0.039	-0.021	73.933	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	CYS	0	0.017	0.000	70.255	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.019	-0.002	68.169	0.000	0.000	0.000	0.000	0.000	0.000
235	A	249	SER	0	0.020	-0.011	66.191	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	TRP	0	-0.087	-0.051	58.653	0.001	0.001	0.000	0.000	0.000	0.000
237	A	251	ARG	1	0.876	0.884	63.003	0.015	0.015	0.000	0.000	0.000	0.000
238	A	252	GLY	0	0.092	0.059	59.891	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	LYS	1	0.850	0.941	59.916	0.010	0.010	0.000	0.000	0.000	0.000
240	A	254	SER	0	0.010	-0.020	56.132	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	255	LEU	0	-0.053	-0.025	52.822	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	ARG	1	0.884	0.932	50.723	0.010	0.010	0.000	0.000	0.000	0.000
243	A	257	VAL	0	0.005	0.011	45.375	0.002	0.002	0.000	0.000	0.000	0.000
244	A	258	GLN	0	-0.030	-0.029	47.464	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	LYS	1	0.985	1.001	42.494	0.007	0.007	0.000	0.000	0.000	0.000
246	A	260	ILE	0	-0.021	0.005	39.664	0.003	0.003	0.000	0.000	0.000	0.000
247	A	268	ASN	0	0.007	-0.015	28.725	0.000	0.000	0.000	0.000	0.000	0.000
248	A	269	ILE	0	-0.028	-0.024	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	270	LEU	0	0.016	0.028	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	271	ARG	1	0.827	0.894	30.807	0.023	0.023	0.000	0.000	0.000	0.000
251	A	272	VAL	0	0.002	0.015	33.793	0.004	0.004	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.865	-0.899	37.568	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	274	TYR	0	0.055	0.013	39.370	0.004	0.004	0.000	0.000	0.000	0.000
254	A	275	SER	0	-0.036	-0.044	43.197	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.000	0.026	46.692	0.002	0.002	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.036	-0.013	50.034	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	ILE	0	0.027	0.006	52.565	0.001	0.001	0.000	0.000	0.000	0.000
258	A	279	TYR	0	-0.015	-0.019	55.995	0.000	0.000	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.052	0.032	58.532	0.000	0.000	0.000	0.000	0.000	0.000
260	A	281	SER	0	-0.039	-0.023	61.759	0.000	0.000	0.000	0.000	0.000	0.000
261	A	282	VAL	0	0.034	0.009	63.147	0.000	0.000	0.000	0.000	0.000	0.000
262	A	283	PRO	0	0.025	0.014	65.902	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.068	0.035	67.681	0.000	0.000	0.000	0.000	0.000	0.000
264	A	285	SER	0	0.005	-0.001	65.464	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	286	LYS	1	0.984	1.001	58.274	0.008	0.008	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.951	0.976	56.714	0.005	0.005	0.000	0.000	0.000	0.000
267	A	288	VAL	0	0.024	0.027	59.856	0.000	0.000	0.000	0.000	0.000	0.000
268	A	289	ILE	0	0.021	-0.006	53.710	0.000	0.000	0.000	0.000	0.000	0.000
269	A	290	LEU	0	0.004	0.022	54.507	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	291	ASP	-1	-0.788	-0.868	48.019	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	292	LEU	0	0.022	0.016	49.558	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	PRO	0	0.040	0.014	43.991	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.053	-0.012	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.010	0.006	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	296	ILE	0	-0.005	-0.002	40.649	0.000	0.000	0.000	0.000	0.000	0.000
276	A	297	GLY	0	-0.004	-0.003	38.825	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	SER	0	-0.021	-0.016	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ILE)