FMO DATABASE

FMODB ID: 4JK8N

Calculation Name: 1ZMB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZMB

Chain ID: A

ChEMBL ID:

UniProt ID: Q97LM8

Base Structure: X-ray

Registration Date: 2023-09-23

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4185087.260615
FMO2-HF: Nuclear repulsion	4070323.179325
FMO2-HF: Total energy	-114764.08129
FMO2-MP2: Total energy	-115095.194844

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.
-13.857	-12.696	17.894	-7.799	-11.257	-0.02

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 : 0.024 / 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	LYS	1	0.819	0.907	2.277	-0.616	-1.442	10.474	-3.867	-5.782	0.023
4	A	4	SER	0	0.010	-0.011	4.941	-0.370	-0.306	-0.001	-0.006	-0.056	0.000
5	A	5	PHE	0	0.006	-0.006	8.465	0.303	0.303	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.001	0.015	11.880	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.040	-0.006	15.202	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.019	0.010	18.245	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.035	0.001	21.655	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.076	0.016	25.327	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.031	-0.017	26.549	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.035	-0.028	27.558	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.001	0.046	20.805	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.049	-0.019	22.786	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.017	0.000	23.845	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.803	0.858	25.752	0.109	0.109	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.044	0.061	28.433	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.006	-0.005	29.176	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.025	-0.004	26.765	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.033	-0.009	28.632	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.924	-0.971	31.043	-0.116	-0.116	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.023	-0.014	26.288	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.003	0.021	25.279	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.014	0.010	21.724	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.009	0.013	17.500	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.032	-0.022	18.124	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.009	-0.027	12.405	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.850	-0.929	10.889	-0.820	-0.820	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.789	0.884	6.857	1.905	1.905	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.002	0.018	8.851	-0.358	-0.358	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.051	-0.033	9.204	0.180	0.180	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.055	-0.006	12.065	0.062	0.062	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.031	0.031	12.652	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.786	0.882	15.099	0.310	0.310	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.020	-0.027	17.529	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.088	0.056	16.400	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.905	0.957	13.238	0.241	0.241	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.000	0.008	8.229	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.015	0.001	12.058	0.115	0.115	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.011	0.021	13.542	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.038	0.001	14.218	0.134	0.134	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.038	0.004	16.024	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.788	-0.895	19.752	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.013	-0.006	22.253	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.025	0.014	17.630	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.019	-0.017	20.594	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.010	0.015	22.530	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.679	-0.809	25.623	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.755	0.836	27.464	0.076	0.076	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.000	0.005	29.810	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.023	-0.016	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.045	-0.026	26.313	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.017	-0.015	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.057	-0.017	24.508	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.007	-0.015	21.269	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.008	0.008	19.738	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.031	0.003	16.765	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.030	0.021	16.570	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.018	-0.044	17.454	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.034	0.007	12.749	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.040	0.009	12.795	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.794	-0.871	12.982	-0.745	-0.745	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.016	0.001	14.637	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.027	0.002	5.578	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.037	-0.029	10.050	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.002	0.000	11.085	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.877	0.954	12.903	0.392	0.392	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.054	-0.014	7.396	0.299	0.299	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	-0.017	7.999	-0.502	-0.502	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.940	-0.957	5.403	-0.623	-0.623	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.811	-0.886	2.043	-16.904	-15.944	7.392	-3.744	-4.608	-0.043
72	A	72	ILE	0	-0.017	-0.004	3.593	2.661	3.200	0.004	-0.092	-0.451	0.000
73	A	73	ILE	0	-0.028	0.006	5.497	-0.551	-0.551	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.029	0.004	8.067	0.165	0.165	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.020	-0.026	9.712	0.274	0.274	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.034	0.002	11.819	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.064	-0.029	15.153	0.041	0.041	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.006	0.014	18.832	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.003	0.015	21.340	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.772	-0.858	23.841	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.019	0.002	27.543	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.062	-0.039	30.411	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.011	0.023	29.124	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.010	-0.028	31.224	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.029	-0.040	28.983	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.864	-0.933	31.419	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.835	-0.883	31.939	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.051	-0.036	23.378	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.005	0.012	28.279	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.007	-0.005	27.178	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.910	-0.951	28.351	0.047	0.047	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.053	0.037	30.558	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.037	-0.034	28.665	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.047	0.021	26.612	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.033	0.037	24.160	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.872	0.912	23.606	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.077	-0.025	21.998	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.067	0.021	20.676	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.018	-0.005	19.017	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.065	-0.033	18.511	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.849	-0.928	17.396	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.001	-0.010	14.722	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.810	0.900	13.638	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.014	-0.007	13.758	0.041	0.041	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.013	0.004	11.146	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.039	0.017	9.228	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.953	-0.962	9.189	0.378	0.378	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.070	-0.039	7.855	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.097	-0.064	4.786	-0.555	-0.535	-0.001	-0.011	-0.009	0.000
110	A	110	GLU	-1	-0.830	-0.910	4.292	2.235	2.650	0.027	-0.078	-0.365	0.000
111	A	111	LEU	0	-0.010	0.007	6.040	-0.645	-0.656	-0.001	-0.001	0.014	0.000
112	A	112	THR	0	-0.031	-0.032	6.816	0.129	0.129	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.023	-0.006	9.147	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.042	-0.012	12.779	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.004	15.012	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.037	0.008	18.344	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.045	-0.028	22.073	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.020	0.004	25.181	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.048	0.042	28.275	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.815	-0.895	31.026	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.024	-0.025	33.826	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.745	-0.859	33.395	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.049	35.471	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.024	-0.009	37.893	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.016	0.012	41.404	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.015	-0.007	43.016	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.037	-0.018	38.580	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.127	0.032	36.843	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.885	0.942	37.177	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.041	-0.015	37.730	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.005	-0.003	29.806	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.024	0.005	31.600	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.891	0.938	31.469	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.807	0.912	31.902	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.053	0.018	25.883	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.007	0.012	27.016	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.019	0.006	26.859	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.002	0.014	24.666	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.030	0.009	21.409	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.870	-0.914	22.118	0.148	0.148	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.026	-0.010	23.566	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.005	-0.001	19.551	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.816	0.906	17.273	-0.216	-0.216	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.792	0.891	18.188	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.845	-0.931	19.490	0.204	0.204	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.035	-0.017	15.138	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.042	-0.014	13.340	0.020	0.020	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.026	0.015	12.121	0.076	0.076	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.010	-0.018	14.853	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.885	-0.947	14.346	0.493	0.493	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.025	0.039	11.568	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.030	-0.003	13.121	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.007	0.003	15.772	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.049	-0.019	16.091	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.001	-0.014	19.989	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.016	0.015	23.438	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.038	-0.017	25.715	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.015	0.010	29.260	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.065	0.029	31.779	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.837	-0.907	33.487	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.018	0.010	32.626	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.003	0.008	34.188	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.014	0.004	38.533	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.802	0.897	40.356	0.039	0.039	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.807	-0.904	42.209	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.859	0.915	41.936	0.052	0.052	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.002	0.010	39.206	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.076	0.057	38.982	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.733	0.847	39.648	0.038	0.038	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.042	0.018	42.632	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.032	0.008	37.777	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.044	-0.010	39.872	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.900	-0.953	40.852	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.005	-0.022	35.694	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.015	0.008	36.017	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.062	-0.035	37.584	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.062	0.041	32.453	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.003	0.011	32.497	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.888	0.947	32.695	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.881	-0.926	33.630	0.026	0.026	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.022	0.009	27.635	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.050	-0.025	28.837	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.838	0.916	30.020	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.026	0.000	25.006	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.004	-0.004	25.633	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.087	-0.046	26.405	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.863	-0.905	29.092	0.051	0.051	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.059	-0.030	25.539	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.800	-0.904	22.683	0.166	0.166	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.043	-0.006	18.303	0.032	0.032	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.035	0.001	19.547	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.006	-0.003	18.457	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.030	0.008	22.714	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.009	0.003	22.166	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.010	0.006	25.452	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.057	0.027	28.113	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.017	0.001	30.274	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.026	-0.022	32.138	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.061	0.010	28.152	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.055	-0.053	32.496	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.021	-0.021	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.042	0.010	32.570	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.007	-0.001	35.882	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.750	-0.866	35.735	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.019	0.001	38.219	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.037	-0.037	34.618	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.030	-0.018	31.089	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.003	0.001	27.840	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.735	-0.806	30.266	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.046	0.009	28.488	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.004	0.001	27.645	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.037	-0.049	28.143	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.021	-0.003	24.573	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.795	0.878	22.662	0.270	0.270	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.869	0.934	23.410	0.109	0.109	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.008	-0.001	24.303	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.055	0.027	20.581	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.008	-0.007	19.550	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.740	0.844	20.855	0.110	0.110	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.023	-0.022	18.699	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.010	0.007	12.988	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.839	-0.909	17.385	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.006	0.008	20.156	0.023	0.023	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.004	-0.010	10.451	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.026	-0.015	12.852	0.046	0.046	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.064	-0.043	15.566	0.026	0.026	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.808	0.895	14.088	-0.293	-0.293	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.834	0.915	18.994	0.051	0.051	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.052	0.031	22.393	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.045	-0.023	23.300	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.023	0.008	26.321	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.898	-0.952	29.773	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.039	-0.021	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.033	0.015	23.105	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.005	-0.010	27.739	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.005	0.002	25.004	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.739	-0.836	26.310	-0.132	-0.132	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.009	-0.004	26.445	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.834	-0.899	27.566	-0.182	-0.182	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.027	-0.009	20.909	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.016	-0.009	22.653	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.059	-0.041	23.799	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.005	-0.008	21.926	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.038	-0.034	17.664	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.001	-0.012	20.400	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.035	-0.006	22.858	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.783	0.878	15.308	0.616	0.616	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.010	-0.013	20.164	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.017	0.015	18.197	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.009	-0.021	14.225	0.088	0.088	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.876	0.935	17.376	0.237	0.237	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.036	0.014	15.331	0.031	0.031	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.684	-0.793	14.741	-0.653	-0.653	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.891	0.936	17.906	0.305	0.305	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.014	0.010	20.450	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.024	-0.004	18.347	0.023	0.023	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.025	0.007	20.497	0.026	0.026	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.934	0.973	23.130	0.214	0.214	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.037	-0.029	22.726	0.024	0.024	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.026	-0.005	23.481	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.847	-0.930	25.256	-0.186	-0.186	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.007	-0.005	28.266	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.020	-0.006	26.768	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.068	-0.033	27.500	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.020	-0.006	30.649	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.794	0.889	28.159	0.197	0.197	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.021	0.008	29.871	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.003	-0.022	34.267	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.036	0.017	31.250	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.864	-0.918	33.273	-0.101	-0.101	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.887	-0.937	33.845	-0.123	-0.123	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.018	0.007	26.064	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.001	-0.014	29.725	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.047	-0.019	30.961	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.792	-0.887	29.056	-0.167	-0.167	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.023	0.009	25.260	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.035	-0.013	27.073	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.805	0.883	29.472	0.151	0.151	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.008	0.005	23.426	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.077	-0.038	24.905	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.022	-0.029	25.978	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.876	-0.918	25.337	-0.200	-0.200	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.066	-0.018	26.192	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.962	-0.974	22.106	-0.240	-0.240	0.000	0.000	0.000	0.000

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