FMO DATABASE

FMODB ID: 983L2

Calculation Name: 2EEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS7

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4703133.138978
FMO2-HF: Nuclear repulsion	4577547.734575
FMO2-HF: Total energy	-125585.404402
FMO2-MP2: Total energy	-125954.786709

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.
-33.562	-24.928	27.707	-12.942	-23.403	-0.088

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 : 0.008 / q_NPA : 0.019

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	ILE	0	-0.046	-0.038	2.445	-2.076	1.415	2.083	-1.985	-3.589	-0.007
4	A	4	GLY	0	0.034	0.020	4.336	-0.535	-0.443	0.000	-0.029	-0.063	0.000
5	A	5	VAL	0	-0.024	-0.023	7.742	0.431	0.431	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.016	0.002	10.963	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.945	0.988	13.869	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.821	-0.918	16.771	0.328	0.328	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.015	0.013	19.260	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.805	0.899	21.860	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.050	0.006	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.045	-0.036	27.238	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.819	-0.873	21.553	0.187	0.187	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.019	0.019	23.391	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.778	0.877	20.411	-0.223	-0.223	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.018	0.020	15.589	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.004	-0.003	12.891	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.043	0.022	9.368	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.027	0.032	13.624	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.041	0.029	14.658	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.040	0.011	14.751	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.007	-0.006	13.008	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.016	-0.002	10.569	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.869	-0.923	10.237	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.070	-0.035	11.144	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.001	0.001	5.488	0.060	0.060	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.059	0.036	6.629	-0.364	-0.364	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.817	0.923	8.292	0.269	0.269	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.834	0.908	6.872	0.216	0.216	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.003	0.004	6.067	0.243	0.243	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.009	0.014	2.001	-7.907	-10.464	10.623	-3.779	-4.287	-0.025
32	A	32	THR	0	-0.006	0.004	3.622	1.321	1.873	0.003	-0.131	-0.424	0.000
33	A	33	VAL	0	0.022	0.002	5.537	-0.538	-0.538	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.038	0.017	7.491	0.195	0.195	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.036	-0.025	9.744	0.230	0.230	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.874	-0.923	12.664	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.947	0.948	15.287	0.252	0.252	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.073	0.019	18.626	0.025	0.025	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.048	-0.026	16.362	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.003	0.002	18.261	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.919	-0.951	19.682	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.011	0.004	22.788	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.039	-0.045	21.710	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.053	-0.038	23.811	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.061	-0.020	18.857	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.038	0.009	21.022	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.724	-0.868	19.227	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.013	0.002	19.399	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.970	-1.003	20.141	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.030	-0.008	14.709	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.019	0.017	15.595	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.871	0.937	16.444	0.103	0.103	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.032	-0.003	14.499	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.002	-0.003	12.478	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.048	-0.022	11.296	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.936	-0.959	10.450	-1.036	-1.036	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.073	-0.040	13.097	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.034	0.028	12.450	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.064	-0.043	15.370	0.071	0.071	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.902	0.963	14.974	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.897	-0.970	14.466	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.868	-0.947	12.838	-0.509	-0.509	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.025	0.028	10.373	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.052	-0.027	9.578	0.166	0.166	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.011	-0.014	9.884	0.112	0.112	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.045	-0.008	4.609	-0.288	-0.228	-0.001	-0.009	-0.050	0.000
67	A	67	GLU	-1	-0.826	-0.922	2.301	-14.698	-10.995	6.498	-4.289	-5.913	-0.053
68	A	68	MET	0	-0.019	0.004	2.866	-1.152	-0.548	3.084	-0.832	-2.856	0.011
69	A	69	VAL	0	-0.022	0.004	4.812	-1.506	-1.473	0.002	0.016	-0.051	0.000
70	A	70	VAL	0	0.009	0.001	7.295	0.128	0.128	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.875	0.928	9.648	-0.626	-0.626	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.024	-0.013	13.380	0.045	0.045	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.859	0.925	16.673	-0.242	-0.242	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.783	-0.854	17.229	0.270	0.270	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.007	-0.002	15.948	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.054	0.032	18.568	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.046	-0.008	21.335	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.918	-0.969	21.888	0.055	0.055	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.865	-0.948	17.622	0.190	0.190	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.055	-0.028	18.028	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.015	0.002	18.725	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.002	-0.007	14.020	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.058	-0.009	14.100	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.890	0.943	8.542	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.909	-0.967	12.419	0.105	0.105	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.055	-0.023	9.248	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.071	-0.014	7.339	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.013	0.011	3.730	-0.496	-0.112	0.029	-0.085	-0.329	0.000
89	A	89	LEU	0	-0.016	-0.005	7.048	0.512	0.512	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.010	-0.010	8.464	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.058	0.009	10.378	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.113	-0.050	13.936	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	-0.009	14.650	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.053	-0.028	18.696	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.059	0.020	18.180	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.022	-0.006	22.222	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.049	-0.021	25.178	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.853	-0.917	23.928	0.155	0.155	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.943	0.992	24.532	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.028	0.007	25.315	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.004	0.006	18.978	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.027	-0.028	21.005	0.022	0.022	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.913	-0.976	20.995	0.118	0.118	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.060	-0.009	21.332	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.007	0.014	14.728	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.048	-0.013	17.534	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.910	0.939	19.533	-0.118	-0.118	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.021	-0.009	16.751	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.014	-0.004	16.115	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.010	0.010	11.632	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.007	-0.013	8.320	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.029	-0.010	9.922	0.245	0.245	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.031	-0.025	8.091	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.030	0.008	12.032	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.045	-0.036	12.160	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.807	-0.933	16.048	0.365	0.365	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.025	-0.002	17.240	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.046	0.044	13.984	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.110	-0.072	16.825	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.032	-0.006	19.252	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.011	-0.009	21.292	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.896	-0.943	24.114	0.173	0.173	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.013	0.001	24.941	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.055	-0.010	23.834	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.070	0.037	21.178	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.030	0.006	18.288	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.008	0.017	14.245	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.010	0.015	18.783	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.023	-0.008	21.998	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.056	0.031	20.609	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.016	-0.003	21.783	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.035	-0.011	24.886	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.966	-0.994	26.440	0.145	0.145	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.002	0.007	26.058	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.019	0.016	28.943	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.023	0.007	30.741	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.810	0.883	31.988	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.021	0.011	31.606	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.000	0.019	34.441	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.013	0.006	36.839	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.026	0.018	35.611	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.012	-0.016	35.847	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.035	-0.003	38.900	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.012	-0.013	41.787	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.013	0.016	38.737	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.035	-0.031	39.899	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.025	0.026	44.571	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.924	-0.959	45.442	0.033	0.033	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.976	0.985	48.701	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.044	-0.026	48.881	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.887	0.956	43.090	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.012	0.002	47.453	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.049	0.042	49.087	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.855	0.910	49.767	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.086	-0.023	51.345	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.036	-0.010	50.519	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.036	0.019	48.766	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.005	-0.017	43.996	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.058	0.037	48.459	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.051	-0.006	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.010	-0.006	52.773	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.013	0.005	55.375	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.002	0.006	57.977	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.064	-0.030	56.863	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.008	-0.015	56.473	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.004	0.018	51.295	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.007	0.001	49.514	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.010	-0.006	50.015	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.033	0.005	43.198	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.023	-0.017	45.501	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.036	-0.006	39.577	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.012	-0.006	41.311	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.029	0.013	38.200	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	-0.014	38.375	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.011	0.009	34.110	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.040	0.010	28.771	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.048	0.039	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.071	0.029	33.210	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.006	-0.011	34.887	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.014	31.217	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.056	0.043	34.798	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.032	0.006	37.191	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.911	0.965	34.649	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.015	0.010	36.060	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.034	0.014	39.315	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.010	-0.013	42.321	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.041	-0.014	42.255	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.081	-0.044	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.006	0.004	44.656	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.013	0.015	46.179	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.013	0.005	47.977	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.018	-0.016	43.318	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.009	0.014	46.623	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.019	0.005	39.810	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.012	-0.011	43.546	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.779	-0.880	39.104	0.091	0.091	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.033	0.015	41.382	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.049	-0.027	39.495	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.072	0.023	41.802	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	1.007	0.998	40.504	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.862	0.942	34.729	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.031	0.010	40.100	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.022	0.010	43.307	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.029	0.025	36.231	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.054	-0.046	38.225	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.944	-0.973	41.658	0.051	0.051	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.867	-0.927	42.808	0.058	0.058	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.137	-0.058	39.004	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.091	-0.056	39.399	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.017	0.000	44.111	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.138	0.067	47.278	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.781	0.891	43.594	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.029	0.001	43.662	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.030	0.023	46.981	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.028	0.030	44.571	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.014	-0.020	46.659	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.040	0.012	46.614	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.013	0.012	44.260	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.011	-0.005	46.322	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.835	-0.938	49.336	0.052	0.052	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.052	-0.032	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.034	0.001	50.063	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.018	0.021	45.899	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.953	0.968	49.100	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.891	0.950	52.137	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.005	0.002	48.993	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.007	-0.009	47.571	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.034	-0.008	49.988	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.011	-0.003	52.995	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.042	-0.011	48.199	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.879	-0.939	49.626	0.038	0.038	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	-0.004	42.257	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.011	0.018	43.707	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.000	-0.017	38.313	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.002	0.003	39.180	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.018	-0.002	35.586	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.008	-0.014	35.192	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.009	0.017	32.474	0.006	0.006	0.000	0.000	0.000	0.000
239	A	246	LYS	1	0.991	0.988	38.908	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.003	-0.012	40.105	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	248	VAL	0	0.060	0.005	44.112	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.002	0.015	46.146	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	ARG	1	0.967	0.980	48.627	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.853	-0.938	50.177	0.043	0.043	0.000	0.000	0.000	0.000
245	A	252	MET	0	-0.050	-0.016	49.595	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	LEU	0	0.022	0.010	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	254	SER	0	-0.004	0.012	51.055	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	255	LEU	0	-0.088	-0.042	53.942	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	256	MET	0	-0.070	-0.015	47.973	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.919	0.977	53.013	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.908	-0.960	53.058	0.031	0.031	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.016	-0.030	51.742	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.006	0.008	49.355	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	VAL	0	0.012	0.005	43.498	0.000	0.000	0.000	0.000	0.000	0.000
255	A	262	ILE	0	0.007	-0.001	42.020	0.001	0.001	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.002	-0.001	37.274	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	ASP	-1	-0.899	-0.951	37.384	0.090	0.090	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.052	-0.037	31.789	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.053	-0.009	32.425	0.008	0.008	0.000	0.000	0.000	0.000
260	A	286	TYR	0	-0.003	-0.011	41.669	0.000	0.000	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.014	0.004	45.586	0.002	0.002	0.000	0.000	0.000	0.000
262	A	288	VAL	0	-0.038	-0.010	47.410	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	289	ASP	-1	-0.848	-0.933	50.113	0.041	0.041	0.000	0.000	0.000	0.000
264	A	290	GLY	0	0.008	-0.002	52.862	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	291	VAL	0	-0.020	0.000	48.035	0.000	0.000	0.000	0.000	0.000	0.000
266	A	292	VAL	0	0.005	-0.006	44.749	0.001	0.001	0.000	0.000	0.000	0.000
267	A	293	HIS	0	-0.017	-0.008	42.927	0.003	0.003	0.000	0.000	0.000	0.000
268	A	294	TYR	0	0.008	-0.006	35.663	0.001	0.001	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.027	0.009	37.463	0.004	0.004	0.000	0.000	0.000	0.000
270	A	296	VAL	0	-0.054	-0.027	33.439	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	297	ALA	0	0.022	-0.007	29.982	0.004	0.004	0.000	0.000	0.000	0.000
272	A	298	ASN	0	0.026	0.037	25.376	0.008	0.008	0.000	0.000	0.000	0.000
273	A	299	MET	0	0.059	0.049	28.963	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	300	PRO	0	0.018	-0.012	26.038	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	301	GLY	0	0.017	-0.006	26.569	0.000	0.000	0.000	0.000	0.000	0.000
276	A	302	ALA	0	-0.025	-0.003	27.595	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	303	VAL	0	-0.046	-0.019	28.248	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	304	PRO	0	0.029	0.022	24.622	0.012	0.012	0.000	0.000	0.000	0.000
279	A	305	ARG	1	1.003	1.005	23.827	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	306	THR	0	0.007	-0.006	23.775	0.007	0.007	0.000	0.000	0.000	0.000
281	A	307	SER	0	-0.005	-0.022	23.608	0.014	0.014	0.000	0.000	0.000	0.000
282	A	308	THR	0	0.040	0.023	18.704	0.036	0.036	0.000	0.000	0.000	0.000
283	A	309	PHE	0	-0.022	0.008	19.267	0.032	0.032	0.000	0.000	0.000	0.000
284	A	310	ALA	0	-0.011	0.004	20.363	0.018	0.018	0.000	0.000	0.000	0.000
285	A	311	LEU	0	-0.011	-0.007	16.879	0.011	0.011	0.000	0.000	0.000	0.000
286	A	312	THR	0	-0.036	-0.051	15.403	0.032	0.032	0.000	0.000	0.000	0.000
287	A	313	ASN	0	-0.024	-0.008	15.723	0.027	0.027	0.000	0.000	0.000	0.000
288	A	314	GLN	0	-0.051	-0.022	17.560	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	315	THR	0	0.043	0.016	12.670	0.004	0.004	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.024	0.028	10.547	0.163	0.163	0.000	0.000	0.000	0.000
291	A	317	PRO	0	-0.004	-0.010	10.925	0.129	0.129	0.000	0.000	0.000	0.000
292	A	318	TYR	0	0.029	0.007	10.391	0.003	0.003	0.000	0.000	0.000	0.000
293	A	319	VAL	0	0.015	0.018	6.885	0.246	0.246	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.003	-0.015	6.284	0.820	0.909	-0.001	0.000	-0.087	0.000
295	A	321	LYS	1	0.944	0.985	6.735	-0.481	-0.481	0.000	0.000	0.000	0.000
296	A	322	LEU	0	-0.003	0.011	3.900	-0.528	-0.276	0.000	-0.034	-0.219	0.000
297	A	323	ALA	0	-0.004	-0.017	2.590	-3.305	-2.070	4.268	-2.506	-2.997	-0.002
298	A	324	GLU	-1	-0.973	-0.986	2.845	-2.465	-2.223	0.566	0.879	-1.688	-0.014
299	A	325	LYS	1	0.849	0.929	5.064	-0.506	-0.392	-0.001	-0.002	-0.112	0.000
300	A	326	GLY	0	0.082	0.047	2.454	-0.653	-0.195	0.545	-0.399	-0.605	0.002
301	A	327	LEU	0	0.001	-0.037	3.457	0.773	0.655	0.009	0.243	-0.133	0.000
302	A	328	ASP	-1	-0.877	-0.915	6.528	0.130	0.130	0.000	0.000	0.000	0.000
303	A	329	ALA	0	-0.026	-0.012	6.851	0.054	0.054	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.039	-0.035	8.013	0.015	0.015	0.000	0.000	0.000	0.000
305	A	331	LEU	0	-0.066	-0.028	10.735	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	332	GLU	-1	-0.941	-0.965	11.812	0.234	0.234	0.000	0.000	0.000	0.000
307	A	333	ASP	-1	-0.876	-0.936	12.785	0.401	0.401	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.005	-0.008	14.443	0.023	0.023	0.000	0.000	0.000	0.000
309	A	335	ALA	0	-0.010	-0.004	16.690	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	336	LEU	0	-0.007	-0.009	8.851	0.018	0.018	0.000	0.000	0.000	0.000
311	A	337	LEU	0	0.045	0.023	13.050	0.041	0.041	0.000	0.000	0.000	0.000
312	A	338	LYS	1	0.840	0.933	14.138	-0.251	-0.251	0.000	0.000	0.000	0.000
313	A	339	GLY	0	0.060	0.017	13.927	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	340	LEU	0	-0.040	0.013	11.117	0.042	0.042	0.000	0.000	0.000	0.000
315	A	341	ASN	0	0.011	0.014	13.885	-0.057	-0.057	0.000	0.000	0.000	0.000
316	A	342	THR	0	0.025	0.000	14.631	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	343	HIS	0	0.052	0.030	10.456	0.134	0.134	0.000	0.000	0.000	0.000
318	A	344	LYS	1	0.980	1.014	12.605	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	345	GLY	0	0.049	0.030	15.533	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	346	ARG	1	0.826	0.921	17.664	-0.124	-0.124	0.000	0.000	0.000	0.000
321	A	347	LEU	0	0.052	0.036	17.968	0.033	0.033	0.000	0.000	0.000	0.000
322	A	348	THR	0	-0.011	-0.036	15.759	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	349	HIS	0	0.028	0.022	18.631	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	350	PRO	0	0.009	0.010	20.529	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	351	GLY	0	0.038	0.013	24.237	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	352	VAL	0	0.009	-0.006	21.579	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	353	ALA	0	-0.007	-0.019	24.148	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.974	-0.985	25.628	0.107	0.107	0.000	0.000	0.000	0.000
329	A	355	ALA	0	-0.023	-0.004	27.681	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	356	PHE	0	-0.050	-0.030	24.720	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	357	GLY	0	-0.001	0.013	29.091	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	358	LEU	0	-0.082	-0.049	25.355	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	359	PRO	0	0.003	-0.024	25.261	0.003	0.003	0.000	0.000	0.000	0.000
334	A	360	TYR	0	0.014	0.019	21.229	0.012	0.012	0.000	0.000	0.000	0.000
335	A	361	THR	0	-0.064	-0.032	20.102	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	362	PRO	0	0.043	0.028	19.861	0.024	0.024	0.000	0.000	0.000	0.000
337	A	363	PRO	0	0.059	0.026	15.432	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.866	-0.952	15.582	0.173	0.173	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.963	-0.979	16.507	0.100	0.100	0.000	0.000	0.000	0.000
340	A	366	ALA	0	-0.023	-0.025	16.428	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	367	LEU	0	-0.017	-0.012	10.861	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	368	ARG	1	0.830	0.932	13.295	-0.172	-0.172	0.000	0.000	0.000	0.000
343	A	369	GLY	0	0.003	0.010	15.451	-0.011	-0.011	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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