FMO DATABASE

FMODB ID: 14G9Z

Calculation Name: 4W8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1S5

Base Structure: X-ray

Registration Date: 2023-06-20

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5344152.214664
FMO2-HF: Nuclear repulsion	5214228.764048
FMO2-HF: Total energy	-129923.450617
FMO2-MP2: Total energy	-130312.967555

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.
-2.427	0.246	0.054	-1.187	-1.541	0.003

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 : -0.046 / q_NPA : -0.036

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	0.020	-0.010	3.804	-0.497	1.086	-0.013	-0.654	-0.916	0.003
4	A	4	GLU	-1	-0.769	-0.835	6.321	-0.489	-0.489	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.951	-0.973	10.128	0.125	0.125	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.024	-0.005	12.469	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.837	-0.922	16.226	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.015	-0.005	19.421	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.854	-0.950	22.232	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.040	-0.037	25.848	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.025	0.021	28.833	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.043	-0.039	31.609	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.006	-0.012	32.409	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.035	0.022	28.308	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.019	0.001	31.760	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.021	0.011	26.042	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.005	-0.018	29.928	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.902	-0.962	25.767	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.018	0.020	30.385	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.001	-0.008	32.618	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.028	-0.014	32.558	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.949	0.980	34.687	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.910	-0.947	35.973	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.011	-0.013	38.459	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.045	0.018	37.045	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.831	-0.901	36.955	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	-0.004	35.100	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.964	0.978	30.840	0.050	0.050	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.020	-0.001	29.335	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.030	-0.011	26.866	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.115	0.069	22.910	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.079	0.028	18.950	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.983	0.994	16.611	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.010	-0.002	19.311	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.019	-0.017	22.442	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.018	0.019	14.719	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.842	0.924	19.138	0.108	0.108	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.074	-0.038	20.534	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.038	-0.010	22.124	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.064	0.044	17.654	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.888	0.952	20.866	0.112	0.112	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.024	0.008	23.955	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.028	0.015	20.391	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.078	0.037	21.101	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.002	-0.007	23.037	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.081	-0.052	26.221	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.166	-0.162	24.064	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.007	0.006	21.955	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.032	0.023	27.759	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.917	-0.909	31.064	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.799	-0.891	29.061	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.039	-0.043	28.630	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.027	-0.011	28.062	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LYS	1	1.055	1.033	23.704	0.137	0.137	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.025	-0.013	23.480	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.848	0.921	22.926	0.086	0.086	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.923	-0.954	22.333	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.036	0.020	17.878	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.812	-0.909	17.973	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.035	-0.025	18.275	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.013	0.033	15.462	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.017	-0.001	13.103	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.011	-0.036	13.529	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.013	0.011	16.011	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.044	-0.020	17.221	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.002	-0.001	20.720	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.964	0.994	22.792	0.040	0.040	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.891	-0.953	17.080	-0.125	-0.125	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.938	0.974	10.711	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.037	-0.023	12.584	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.949	0.979	9.708	0.310	0.310	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.024	0.025	8.552	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.870	0.947	8.621	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.028	0.011	10.103	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.038	-0.029	11.869	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.002	-0.009	14.416	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.007	0.015	17.357	0.022	0.022	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.015	-0.009	19.547	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.038	0.017	19.802	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.022	0.001	23.744	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.050	0.022	27.445	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.006	-0.007	29.632	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.916	0.972	32.091	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.958	0.979	35.754	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.014	0.006	39.315	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.083	0.044	40.671	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.064	0.024	43.839	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.831	0.882	46.012	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.894	-0.936	40.478	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.007	-0.007	41.915	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.875	0.926	46.084	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.815	-0.884	47.190	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.923	0.971	42.863	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.021	0.001	45.605	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.055	0.016	41.226	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.037	-0.022	44.038	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.025	-0.016	46.421	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.007	0.002	40.580	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.010	-0.016	37.251	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.016	0.019	41.801	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.029	-0.005	41.140	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.001	0.013	37.535	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.007	0.000	41.018	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.043	-0.009	44.424	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.025	0.002	39.134	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.017	0.007	42.970	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.902	0.945	43.725	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.915	0.968	43.595	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.035	44.526	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.053	-0.020	39.908	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.002	0.002	37.413	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.013	0.000	38.576	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.033	0.002	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.055	-0.017	33.968	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.035	0.014	27.664	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.013	0.022	31.889	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.001	-0.008	31.917	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.062	0.045	30.196	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.095	-0.061	28.176	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.912	0.969	23.549	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.051	-0.028	21.350	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.937	0.971	14.768	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.054	-0.037	14.895	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.061	0.032	9.611	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.053	-0.031	9.951	0.093	0.093	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.809	-0.903	5.266	0.051	0.051	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.030	-0.041	4.529	0.499	0.585	-0.001	-0.010	-0.075	0.000
128	A	128	PRO	0	0.028	0.025	3.265	-1.846	-0.959	0.069	-0.490	-0.466	0.000
129	A	129	SER	0	-0.044	-0.016	4.141	-0.627	-0.510	-0.001	-0.033	-0.084	0.000
130	A	130	GLU	-1	-0.811	-0.911	6.573	-0.882	-0.882	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.986	0.978	7.587	0.510	0.510	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.046	-0.023	9.172	0.097	0.097	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.022	0.015	6.767	0.190	0.190	0.000	0.000	0.000	0.000
134	A	134	LYS	1	1.031	1.023	9.480	0.669	0.669	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.003	0.008	12.155	0.100	0.100	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.044	-0.013	11.688	0.081	0.081	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.052	0.014	12.548	0.076	0.076	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.034	0.032	14.526	0.068	0.068	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.028	17.088	0.060	0.060	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.054	-0.025	15.970	0.045	0.045	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.103	0.049	18.413	0.037	0.037	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.007	0.001	20.264	0.029	0.029	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.090	-0.049	20.964	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.044	-0.019	21.566	0.020	0.020	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.010	0.017	23.947	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.050	-0.041	26.225	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.092	-0.021	26.639	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.031	-0.031	27.231	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.020	-0.003	24.122	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.044	0.024	27.537	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.033	0.025	29.997	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.813	0.881	33.639	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.059	0.017	30.660	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.850	0.944	32.705	0.046	0.046	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.823	0.905	34.468	0.033	0.033	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.105	0.047	35.413	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.060	-0.026	33.718	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.058	0.022	30.033	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.013	-0.007	28.597	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.047	-0.003	24.988	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.947	0.975	25.895	0.048	0.048	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.050	0.020	19.679	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.077	-0.017	22.240	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.953	0.970	19.016	0.024	0.024	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.019	-0.020	16.318	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.037	0.034	11.830	0.058	0.058	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.084	-0.090	12.340	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.782	-0.883	9.203	-0.625	-0.625	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.059	-0.017	10.314	0.048	0.048	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.078	-0.058	12.776	0.065	0.065	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.914	-0.943	15.118	-0.226	-0.226	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.915	-0.954	13.668	-0.398	-0.398	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.111	-0.052	15.716	0.037	0.037	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.009	0.013	18.096	0.034	0.034	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.094	-0.046	19.159	0.024	0.024	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.026	0.009	21.015	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.046	-0.055	19.581	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.911	-0.950	22.434	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.013	0.020	26.215	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.073	0.024	29.301	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.003	-0.007	31.858	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.009	-0.019	32.596	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.881	-0.946	33.445	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.781	-0.873	28.937	-0.104	-0.104	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.066	-0.024	28.672	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.914	0.940	29.398	0.067	0.067	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.888	-0.938	28.814	-0.108	-0.108	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.010	-0.012	24.980	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.052	-0.021	25.051	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.940	0.980	26.509	0.110	0.110	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.933	0.981	21.598	0.184	0.184	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.047	0.016	21.285	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.042	0.002	22.204	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.834	-0.858	23.912	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.052	0.033	17.911	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.057	-0.071	19.117	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.000	-0.009	20.002	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.897	-0.944	19.736	-0.225	-0.225	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.072	-0.027	14.505	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.110	-0.069	16.784	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.023	0.011	19.364	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.002	0.003	21.626	0.009	0.009	0.000	0.000	0.000	0.000
203	A	210	SER	0	0.019	0.003	35.154	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.066	-0.023	35.453	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	212	PRO	0	0.120	0.079	31.962	0.004	0.004	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.004	-0.007	34.338	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.068	-0.096	28.637	0.002	0.002	0.000	0.000	0.000	0.000
208	A	215	ALA	0	-0.033	-0.013	30.810	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	216	THR	0	0.016	0.005	28.781	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.027	0.008	25.812	0.007	0.007	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.985	1.012	28.897	0.123	0.123	0.000	0.000	0.000	0.000
212	A	219	PHE	0	0.014	0.008	30.568	0.006	0.006	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.049	-0.047	31.797	0.004	0.004	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.835	-0.920	34.363	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.001	0.002	31.591	0.002	0.002	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.851	-0.932	35.008	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.036	0.017	35.031	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	225	PHE	0	0.005	-0.001	38.003	0.002	0.002	0.000	0.000	0.000	0.000
219	A	226	GLY	0	-0.009	0.024	40.054	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.019	0.009	39.566	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.021	0.005	40.681	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.941	0.961	41.765	0.019	0.019	0.000	0.000	0.000	0.000
223	A	230	ASN	0	-0.005	-0.012	40.076	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.074	0.022	35.729	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	TRP	0	0.021	-0.003	38.722	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.873	-0.920	41.504	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	234	VAL	0	0.036	0.028	38.561	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.024	-0.023	37.454	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.019	0.013	41.172	0.000	0.000	0.000	0.000	0.000	0.000
230	A	237	GLN	0	0.031	0.025	43.976	0.001	0.001	0.000	0.000	0.000	0.000
231	A	238	PHE	0	0.044	0.027	38.301	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	ASN	0	0.004	0.002	43.482	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	ASN	0	0.013	0.007	45.646	0.002	0.002	0.000	0.000	0.000	0.000
234	A	241	SER	0	-0.010	-0.022	45.925	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	TYR	0	0.011	-0.007	44.669	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	LYS	1	0.960	0.995	46.802	0.018	0.018	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.723	-0.821	49.983	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	245	TYR	0	-0.050	-0.023	45.538	0.001	0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.003	-0.008	48.316	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.838	0.894	50.248	0.021	0.021	0.000	0.000	0.000	0.000
241	A	248	ARG	1	0.853	0.908	53.439	0.025	0.025	0.000	0.000	0.000	0.000
242	A	249	ARG	1	0.823	0.922	44.811	0.032	0.032	0.000	0.000	0.000	0.000
243	A	250	ILE	0	0.041	0.014	52.417	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.971	0.984	54.424	0.018	0.018	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.887	0.950	51.069	0.029	0.029	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.057	-0.080	49.765	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.042	0.030	55.349	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	ARG	1	0.935	0.977	58.434	0.020	0.020	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.067	-0.034	54.748	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.045	-0.019	53.254	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	PHE	0	0.020	0.008	56.527	0.000	0.000	0.000	0.000	0.000	0.000
252	A	259	GLY	0	0.008	0.030	60.956	0.001	0.001	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.018	0.006	63.400	0.000	0.000	0.000	0.000	0.000	0.000
254	A	261	PRO	0	0.025	0.008	63.325	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.978	0.998	62.684	0.018	0.018	0.000	0.000	0.000	0.000
256	A	263	PHE	0	0.074	0.037	61.822	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.850	0.923	56.655	0.022	0.022	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.104	0.061	59.459	0.000	0.000	0.000	0.000	0.000	0.000
259	A	266	ARG	1	0.978	0.973	54.207	0.029	0.029	0.000	0.000	0.000	0.000
260	A	267	GLY	0	-0.011	-0.001	54.159	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	VAL	0	0.113	0.047	55.227	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.950	0.982	48.533	0.040	0.040	0.000	0.000	0.000	0.000
263	A	270	LYS	1	0.953	0.962	48.528	0.037	0.037	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.796	-0.886	44.953	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.038	-0.007	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	273	ARG	1	0.858	0.914	49.364	0.029	0.029	0.000	0.000	0.000	0.000
267	A	274	ARG	1	0.891	0.954	41.561	0.054	0.054	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.009	0.003	44.426	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	276	SER	0	0.015	0.013	39.159	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	277	PRO	0	-0.033	-0.026	36.279	0.003	0.003	0.000	0.000	0.000	0.000
271	A	278	LEU	0	-0.005	0.019	37.616	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	279	TRP	0	-0.068	-0.028	29.161	0.005	0.005	0.000	0.000	0.000	0.000
273	A	280	PHE	0	0.006	-0.006	35.717	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	GLY	0	-0.021	-0.011	33.574	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.043	-0.016	33.277	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.025	0.018	30.056	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.870	-0.939	30.562	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	285	ILE	0	0.007	0.001	31.077	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.046	0.016	32.653	0.006	0.006	0.000	0.000	0.000	0.000
280	A	287	GLY	0	-0.022	0.002	32.970	0.005	0.005	0.000	0.000	0.000	0.000
281	A	288	LYS	1	0.919	0.957	34.101	0.044	0.044	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.018	0.007	35.649	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	290	TYR	0	0.067	0.017	35.792	0.003	0.003	0.000	0.000	0.000	0.000
284	A	291	GLY	0	-0.026	-0.016	36.192	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.927	0.973	29.401	0.084	0.084	0.000	0.000	0.000	0.000
286	A	293	ILE	0	-0.015	-0.029	35.578	0.003	0.003	0.000	0.000	0.000	0.000
287	A	294	ILE	0	0.032	0.028	30.846	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	295	LYS	1	0.821	0.903	34.911	0.060	0.060	0.000	0.000	0.000	0.000
289	A	296	PHE	0	0.035	0.014	30.284	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	297	PHE	0	-0.008	-0.012	35.396	0.006	0.006	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.041	-0.020	35.086	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	299	SER	0	-0.008	-0.016	37.102	0.005	0.005	0.000	0.000	0.000	0.000
293	A	300	THR	0	-0.014	-0.001	36.627	0.005	0.005	0.000	0.000	0.000	0.000
294	A	301	PHE	0	-0.020	-0.009	39.342	0.000	0.000	0.000	0.000	0.000	0.000
295	A	302	HIS	0	0.012	-0.003	36.359	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	PRO	0	-0.028	0.004	41.629	0.001	0.001	0.000	0.000	0.000	0.000
297	A	304	GLU	-1	-0.804	-0.884	43.838	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.032	-0.004	46.112	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.971	0.974	41.250	0.028	0.028	0.000	0.000	0.000	0.000
300	A	307	SER	0	0.018	0.005	46.343	0.001	0.001	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.893	0.956	40.920	0.031	0.031	0.000	0.000	0.000	0.000
302	A	309	HIS	0	0.127	0.058	47.247	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.032	0.017	47.017	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	311	VAL	0	-0.016	-0.011	45.999	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.860	-0.941	42.967	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	313	TRP	0	-0.109	-0.039	42.438	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	314	ASN	0	0.021	-0.003	38.873	0.000	0.000	0.000	0.000	0.000	0.000
308	A	315	VAL	0	0.022	0.020	40.589	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	LEU	0	-0.003	0.003	40.587	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	317	SER	0	0.109	0.028	41.479	0.001	0.001	0.000	0.000	0.000	0.000
311	A	318	ASN	0	-0.012	0.017	42.802	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	319	PHE	0	-0.027	-0.034	41.987	0.003	0.003	0.000	0.000	0.000	0.000
313	A	320	ASP	-1	-0.796	-0.900	43.159	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	321	TRP	0	0.053	0.042	44.847	0.001	0.001	0.000	0.000	0.000	0.000
315	A	322	PHE	0	-0.057	-0.039	47.686	0.002	0.002	0.000	0.000	0.000	0.000
316	A	323	ILE	0	-0.021	0.013	43.135	0.002	0.002	0.000	0.000	0.000	0.000
317	A	324	SER	0	0.019	-0.009	45.763	0.001	0.001	0.000	0.000	0.000	0.000
318	A	325	SER	0	-0.062	-0.011	47.234	0.001	0.001	0.000	0.000	0.000	0.000
319	A	326	ARG	1	0.847	0.906	48.474	0.029	0.029	0.000	0.000	0.000	0.000
320	A	327	LEU	0	-0.018	0.000	44.759	0.001	0.001	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.040	0.027	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	VAL	0	-0.028	-0.011	41.427	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	330	THR	0	0.009	0.010	38.764	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.833	0.918	38.152	0.059	0.059	0.000	0.000	0.000	0.000
325	A	332	VAL	0	-0.018	-0.012	32.605	0.000	0.000	0.000	0.000	0.000	0.000
326	A	333	TRP	0	0.013	0.001	30.328	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	334	GLY	0	0.010	-0.003	34.451	0.004	0.004	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.024	0.035	35.338	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	336	TRP	0	-0.089	-0.043	35.904	0.002	0.002	0.000	0.000	0.000	0.000

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