FMO DATABASE

FMODB ID: K22M3

Calculation Name: 5JDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JDD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-27

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2804986.944039
FMO2-HF: Nuclear repulsion	2700223.370168
FMO2-HF: Total energy	-104763.573872
FMO2-MP2: Total energy	-105064.659553

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-11.728	-14.336	13.011	-4.484	-5.918	0.029

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.096 / q_NPA : 0.057

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	5	LYS	1	0.933	0.959	3.645	-3.019	-1.238	0.000	-0.688	-1.092	0.002
4	A	6	ILE	0	0.038	0.006	6.200	0.402	0.402	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.075	-0.026	8.857	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.923	0.970	11.769	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.987	0.982	14.521	0.055	0.055	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.010	0.013	16.786	0.018	0.018	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.932	0.951	19.886	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.788	-0.892	23.230	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.045	-0.016	26.362	0.008	0.008	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.008	0.007	29.054	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.029	-0.019	32.774	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.026	0.026	34.899	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.892	-0.960	37.307	0.005	0.005	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.041	-0.034	38.154	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.015	0.015	35.222	0.003	0.003	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.006	-0.014	30.897	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.014	0.006	28.886	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.029	-0.032	24.686	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.002	0.031	21.794	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.935	-0.994	18.619	0.140	0.140	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.012	-0.007	13.634	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.012	-0.001	13.735	0.021	0.021	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.042	0.016	8.364	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.006	-0.038	5.021	-0.364	-0.364	0.000	0.000	0.000	0.000
27	A	29	HIS	0	-0.037	-0.013	2.362	-7.199	-11.588	13.011	-3.796	-4.826	0.027
28	A	30	ASP	-1	-0.800	-0.906	6.891	0.107	0.107	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.016	-0.026	7.729	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.039	0.003	6.860	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.014	-0.003	9.411	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.021	-0.019	12.095	0.011	0.011	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.945	0.985	14.587	0.062	0.062	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.040	0.014	17.169	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.005	0.009	17.806	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	HIS	0	0.009	0.000	22.167	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.935	0.972	25.555	0.022	0.022	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.002	-0.005	24.297	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.004	0.020	25.255	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.937	-0.970	21.204	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.043	-0.034	23.028	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.966	0.984	23.680	0.024	0.024	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.017	-0.021	24.613	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.013	-0.007	27.182	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.834	-0.916	30.861	0.012	0.012	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.793	0.901	31.377	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	HIS	0	0.006	0.011	26.906	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.898	0.929	25.337	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.006	-0.004	21.040	0.004	0.004	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.009	-0.001	20.852	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.002	0.005	15.595	0.011	0.011	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.802	-0.883	16.858	0.233	0.233	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.889	0.931	13.201	-0.268	-0.268	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.884	0.960	9.484	-1.083	-1.083	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.002	0.004	12.387	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	58	HIS	1	0.874	0.927	11.713	-0.222	-0.222	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.969	0.983	16.814	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.014	0.029	20.474	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.046	-0.035	23.008	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.035	0.017	26.487	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.051	0.039	29.568	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.018	0.027	32.799	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.033	-0.009	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.058	0.027	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.110	0.038	35.581	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.086	-0.034	35.726	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.761	-0.868	31.499	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.018	0.031	30.694	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.003	0.000	29.655	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.952	-0.990	23.442	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.032	-0.038	22.898	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.020	-0.013	17.527	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.000	0.006	15.831	0.009	0.009	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.022	0.004	13.158	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.016	-0.021	8.458	0.049	0.049	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.012	0.006	8.105	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.018	-0.005	8.313	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.043	-0.003	6.040	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.887	-0.942	10.168	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	82	CYS	0	-0.117	-0.053	13.775	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.934	0.960	16.150	0.103	0.103	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.020	0.004	19.907	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.958	0.976	22.962	0.031	0.031	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.016	0.008	26.629	0.007	0.007	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.031	-0.021	29.354	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.011	-0.006	32.826	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.878	-0.917	35.632	0.009	0.009	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.032	0.001	38.789	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.025	-0.012	41.948	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	HIS	0	0.003	-0.016	43.646	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.005	-0.011	47.740	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.030	-0.028	48.371	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.816	0.901	51.083	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.012	-0.001	54.873	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.002	0.015	57.400	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.929	0.960	60.791	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.064	0.037	64.155	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.064	-0.024	67.041	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.898	-0.948	70.028	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.040	-0.031	72.396	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.023	0.010	75.315	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.753	-0.884	78.239	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.068	-0.049	79.261	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.870	0.951	76.733	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.002	-0.008	71.072	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.004	0.017	70.339	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.048	-0.025	66.110	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.021	0.020	62.821	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.890	-0.968	59.978	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.032	-0.003	56.051	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.866	-0.910	52.937	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.018	0.007	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.005	-0.017	45.094	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.038	-0.016	41.027	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	PHE	0	-0.004	-0.017	45.739	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.040	-0.028	45.732	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.037	0.041	47.796	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.004	0.000	49.301	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.024	-0.036	52.333	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	MET	0	0.019	0.032	55.055	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	TRP	0	0.031	0.011	56.853	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.013	0.008	58.426	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.927	0.960	62.093	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.005	-0.020	65.669	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.021	0.012	62.021	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.014	0.003	62.294	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.922	-0.967	58.769	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.056	-0.020	62.452	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.925	-0.956	62.865	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.075	-0.046	62.346	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.005	0.000	65.236	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.902	-0.960	68.923	0.009	0.009	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.763	0.897	71.510	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.023	0.007	66.548	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.997	1.005	64.465	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.016	-0.002	59.925	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.028	-0.020	59.968	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.007	0.003	53.748	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.021	-0.020	56.284	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.018	-0.003	51.866	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.939	0.977	46.534	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.005	0.024	51.686	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	HIS	1	0.866	0.943	52.274	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.033	0.010	57.198	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.006	0.019	60.973	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.019	-0.024	63.712	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.006	0.009	67.199	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.015	0.006	70.138	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.005	-0.012	73.345	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.027	-0.011	73.497	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.049	0.008	76.192	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.032	0.002	76.721	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.855	-0.920	76.062	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.830	-0.894	72.534	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.003	0.014	71.736	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.049	-0.021	69.000	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.931	-0.961	63.870	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.064	-0.051	63.964	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.004	-0.020	57.986	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.015	-0.010	53.004	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.017	-0.003	52.489	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	CYS	0	-0.053	-0.019	49.735	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.022	0.006	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.036	-0.021	44.759	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.809	-0.894	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.050	-0.033	50.447	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.017	0.004	54.180	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.072	0.037	56.899	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.031	0.001	60.652	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.009	0.004	63.896	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.022	-0.004	67.583	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.003	-0.001	70.345	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.005	-0.004	73.888	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.001	-0.002	76.513	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.039	-0.017	79.580	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.017	-0.005	83.224	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.063	-0.038	85.298	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.003	-0.001	88.389	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.044	-0.031	89.903	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.011	0.005	92.809	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	MET	0	0.010	-0.008	95.854	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.026	-0.004	97.571	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.961	0.984	99.787	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.805	-0.911	103.468	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.090	-0.043	103.766	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.038	-0.026	107.854	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.007	0.001	110.175	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.916	-0.951	112.266	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.894	-0.965	113.460	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.874	0.925	112.539	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.810	-0.873	110.443	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.101	-0.070	105.003	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.008	0.017	103.535	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.014	-0.038	99.878	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.017	0.029	99.666	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.964	-1.006	97.181	0.003	0.003	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.012	0.024	93.026	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.043	-0.025	91.225	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.002	0.002	87.327	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.063	0.020	84.819	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.000	0.008	80.985	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.888	-0.956	81.713	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.026	-0.027	80.785	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.018	0.009	81.028	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.010	0.002	81.773	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.037	-0.028	84.295	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.958	0.991	87.926	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	210	TRP	0	0.060	0.015	90.849	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.056	-0.020	93.427	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.926	0.965	96.939	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.035	0.005	100.627	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.020	0.010	97.892	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.026	-0.007	96.774	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.961	-0.978	90.655	0.005	0.005	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.025	-0.011	94.957	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.979	0.995	94.311	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.002	-0.003	92.819	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.034	-0.028	94.795	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.866	-0.935	97.684	0.006	0.006	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.775	0.889	99.890	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.006	0.006	99.090	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.023	-0.009	96.480	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	MET	0	0.004	0.017	93.115	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.909	0.967	91.753	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	227	THR	0	0.043	0.010	87.161	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.908	0.951	90.018	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.883	0.939	85.179	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.045	0.034	85.198	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.032	0.019	88.700	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	HIS	0	0.026	0.035	87.346	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.004	-0.003	92.630	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.013	0.007	95.444	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.010	-0.005	97.981	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	ILE	0	0.028	0.011	100.615	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.936	0.968	101.370	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.018	-0.008	105.783	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.023	-0.001	107.271	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.075	0.035	108.665	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	PHE	0	0.115	0.054	111.059	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.005	-0.003	109.783	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.859	-0.938	106.327	0.004	0.004	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.030	0.039	106.979	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.046	-0.020	105.006	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.817	-0.885	103.251	0.003	0.003	0.000	0.000	0.000	0.000
245	A	247	TYR	0	-0.087	-0.085	100.138	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.023	-0.032	95.217	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.015	0.004	89.708	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.006	-0.017	89.191	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.027	0.004	86.838	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.037	0.032	84.575	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.898	0.946	83.190	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.027	0.011	87.216	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.013	-0.021	89.754	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	SER	0	0.043	0.017	93.210	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.016	0.001	96.464	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.019	0.017	99.741	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.019	-0.001	103.042	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.092	-0.034	105.977	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	TYR	0	0.002	-0.005	107.595	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.018	-0.017	110.633	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.013	-0.006	113.231	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.942	-0.976	116.830	0.003	0.003	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.051	-0.012	118.647	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)