FMO DATABASE

FMODB ID: KGZM3

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	OptHSide
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	-4179744.740957
FMO2-HF: Nuclear repulsion	4064981.501783
FMO2-HF: Total energy	-114763.239173
FMO2-MP2: Total energy	-115094.360498

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.
-14.692	-16.085	19.068	-7.518	-10.156	-0.032

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 : 0.011 / q_NPA : 0.014

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	0.855	0.924	2.071	-1.539	-3.408	10.571	-3.540	-5.162	0.014
4	A	4	SER	0	0.022	0.005	5.269	-0.538	-0.485	-0.001	-0.004	-0.048	0.000
5	A	5	PHE	0	0.002	-0.009	8.485	0.329	0.329	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.005	0.012	12.044	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.047	-0.010	15.340	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.015	0.005	18.385	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.036	0.001	21.716	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.072	0.031	25.209	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.036	-0.017	26.613	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.043	-0.036	27.605	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.000	0.050	20.888	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.035	-0.022	22.930	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.005	-0.003	24.154	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.809	0.862	25.826	0.071	0.071	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.025	0.037	28.097	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.011	0.009	29.167	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.051	0.004	26.944	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.044	-0.009	28.948	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.938	-0.976	31.220	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.039	-0.020	26.257	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.007	0.023	25.726	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.015	0.006	21.873	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.010	0.013	17.771	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.032	-0.026	18.228	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.004	-0.024	12.743	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.846	-0.925	11.089	-0.840	-0.840	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.814	0.891	7.473	1.666	1.666	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.031	0.004	9.115	-0.297	-0.297	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.016	-0.018	8.943	0.117	0.117	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.064	-0.004	12.124	0.089	0.089	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.032	0.025	12.442	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.808	0.900	14.896	0.283	0.283	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.025	-0.040	17.295	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.080	0.046	16.246	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.971	1.007	12.809	0.209	0.209	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.006	0.006	8.433	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.001	-0.006	11.814	0.068	0.068	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.012	0.017	13.551	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.042	0.001	14.247	0.132	0.132	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.030	-0.003	16.085	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.819	-0.907	19.793	-0.216	-0.216	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.007	-0.005	22.379	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.036	0.019	17.570	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.009	-0.004	20.660	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.006	0.001	22.388	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.681	-0.799	25.363	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.771	0.839	27.333	0.050	0.050	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.005	0.010	29.735	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.014	-0.019	31.893	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.061	-0.023	26.339	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.005	-0.007	27.465	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.096	-0.039	24.294	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.011	0.003	21.336	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.002	19.811	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.017	-0.011	16.812	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.027	0.021	16.632	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.008	-0.034	17.478	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.048	0.001	12.695	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.044	0.013	13.024	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.822	-0.916	13.222	-0.621	-0.621	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.032	-0.017	15.349	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.018	0.008	5.390	0.044	0.044	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.041	-0.018	10.527	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.036	0.014	11.604	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.879	0.959	13.023	0.275	0.275	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.035	-0.017	7.666	0.296	0.296	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	-0.023	8.601	-0.389	-0.389	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.957	-0.961	5.637	-0.870	-0.870	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.808	-0.877	1.949	-16.336	-16.720	8.477	-3.810	-4.283	-0.046
72	A	72	ILE	0	-0.018	-0.006	4.038	2.151	2.525	-0.001	-0.077	-0.296	0.000
73	A	73	ILE	0	-0.021	0.010	5.612	-0.320	-0.320	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.015	0.001	8.118	0.048	0.048	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.035	-0.036	9.829	0.266	0.266	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.049	0.004	11.762	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.058	-0.031	15.258	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.001	0.012	19.056	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.010	0.012	21.219	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.745	-0.834	23.965	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.002	0.001	27.651	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.066	-0.040	30.371	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.012	0.014	29.118	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.012	-0.046	31.726	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.011	-0.015	29.078	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.850	-0.919	31.464	0.046	0.046	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.861	-0.900	31.825	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.065	-0.049	23.335	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.003	0.015	28.081	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.020	0.003	27.038	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.925	-0.961	27.947	0.063	0.063	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.072	0.044	30.047	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.023	-0.033	28.497	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.034	0.013	26.299	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.031	0.040	23.761	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.853	0.896	23.220	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.075	-0.020	21.907	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.080	0.032	20.350	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.032	-0.007	18.586	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.029	-0.016	17.865	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.889	-0.939	17.315	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.008	-0.013	14.290	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.850	0.902	13.083	-0.177	-0.177	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.004	0.005	13.321	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.008	0.006	11.102	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.047	0.013	8.697	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.974	-0.964	8.983	0.327	0.327	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.067	-0.049	7.526	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.098	-0.070	4.532	-0.483	-0.459	-0.001	-0.017	-0.006	0.000
110	A	110	GLU	-1	-0.854	-0.925	4.357	2.079	2.488	0.023	-0.070	-0.361	0.000
111	A	111	LEU	0	-0.011	0.005	6.156	-0.270	-0.270	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.019	-0.026	7.004	0.342	0.342	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.026	-0.003	9.154	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.039	-0.011	12.826	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.017	-0.004	15.117	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.037	0.019	18.287	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.047	-0.032	21.949	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.031	0.014	25.087	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.053	0.033	28.341	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.776	-0.876	31.012	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.078	-0.039	33.692	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.753	-0.871	33.699	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.083	-0.046	35.647	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.000	0.000	38.081	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.013	0.003	41.433	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.011	0.002	42.696	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.048	-0.028	38.551	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.099	0.045	37.070	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.873	0.928	37.427	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.020	-0.016	37.385	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.029	0.012	29.744	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.025	0.003	30.932	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.949	0.966	31.120	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.789	0.879	31.973	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.052	0.025	25.947	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.027	0.000	26.895	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.008	0.001	26.818	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.002	0.014	24.484	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.024	-0.003	21.430	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.902	-0.934	22.001	0.175	0.175	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.028	-0.025	22.822	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.020	0.015	19.312	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.836	0.940	16.955	-0.286	-0.286	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.851	0.915	18.075	-0.151	-0.151	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.883	-0.931	19.572	0.208	0.208	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.072	-0.041	15.208	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.029	-0.009	13.390	0.036	0.036	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.016	0.012	11.919	0.077	0.077	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.006	-0.027	14.599	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.910	-0.953	13.785	0.547	0.547	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.005	0.031	11.198	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.055	-0.014	12.687	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.014	0.004	15.513	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.060	-0.030	16.485	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.004	-0.011	19.959	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.012	0.015	23.411	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.030	-0.015	25.540	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.022	-0.010	29.141	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.063	0.021	31.805	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.810	-0.904	33.541	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.043	-0.004	32.845	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.006	0.007	34.157	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.010	0.010	38.481	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.802	0.891	40.508	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.851	-0.937	42.307	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.862	0.919	42.136	0.037	0.037	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.018	0.017	39.277	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.070	0.062	39.094	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.795	0.886	39.838	0.022	0.022	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.031	0.011	42.379	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.043	-0.004	37.774	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.045	0.003	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.912	-0.965	40.653	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.010	-0.014	35.689	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.014	0.014	36.077	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.055	-0.043	37.393	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.060	0.041	32.681	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.030	0.033	32.464	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.882	0.950	32.674	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.849	-0.909	33.517	0.052	0.052	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.001	0.002	27.872	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.055	-0.034	28.856	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.805	0.897	29.661	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.031	0.004	24.657	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.012	-0.002	25.444	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.072	-0.044	25.884	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.863	-0.910	27.907	0.081	0.081	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.046	-0.022	24.932	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.842	-0.915	21.879	0.189	0.189	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.051	-0.016	17.866	0.029	0.029	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.012	0.012	19.317	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.024	0.006	18.222	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.046	0.017	22.756	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.008	-0.005	22.074	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.014	0.008	25.453	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.056	0.022	27.919	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.042	0.014	30.003	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.040	-0.019	31.676	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.068	-0.016	27.867	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.057	-0.054	32.172	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.028	-0.018	33.011	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.043	0.019	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.042	0.003	36.089	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.785	-0.879	35.994	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.002	-0.008	38.691	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.022	-0.026	34.787	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.034	-0.021	31.254	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.004	0.007	28.184	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.759	-0.831	30.332	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.061	0.012	28.131	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.017	0.009	27.506	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.020	-0.020	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.002	-0.013	24.353	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.823	0.894	22.718	0.224	0.224	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.911	0.978	23.284	0.079	0.079	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.013	-0.007	24.223	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.055	0.032	20.593	0.015	0.015	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.025	-0.014	19.462	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.737	0.842	20.400	0.067	0.067	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.024	-0.001	18.525	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.007	0.007	12.595	0.033	0.033	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.860	-0.917	17.148	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.001	0.000	19.795	0.022	0.022	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.006	-0.016	10.416	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.044	-0.022	12.731	0.050	0.050	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.072	-0.041	15.499	0.029	0.029	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.830	0.918	13.911	-0.412	-0.412	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.866	0.926	18.995	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.047	0.025	22.542	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.050	-0.016	23.097	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.018	0.003	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.917	-0.960	29.180	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.048	-0.022	28.454	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.027	0.011	22.781	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.042	0.012	27.470	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.040	-0.017	25.263	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.717	-0.843	26.102	-0.087	-0.087	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.022	-0.008	26.492	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.851	-0.921	27.820	-0.156	-0.156	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.029	-0.008	21.511	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.025	-0.011	22.661	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.035	-0.033	23.963	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.024	-0.007	22.681	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.006	0.003	18.703	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.034	-0.022	20.862	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.025	-0.003	23.490	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.795	0.893	15.878	0.564	0.564	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.021	-0.010	20.927	0.012	0.012	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.017	0.002	18.702	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.009	-0.016	14.528	0.074	0.074	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.951	0.970	17.664	0.284	0.284	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.032	0.003	15.384	0.035	0.035	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.668	-0.780	15.056	-0.629	-0.629	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.917	0.958	18.044	0.305	0.305	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.021	0.008	20.461	0.034	0.034	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.020	0.000	18.585	0.025	0.025	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.002	-0.007	20.785	0.026	0.026	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.929	0.975	23.409	0.214	0.214	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.031	-0.034	22.811	0.023	0.023	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.045	-0.010	23.468	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.834	-0.916	25.346	-0.174	-0.174	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.009	-0.006	28.341	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.016	0.004	26.743	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.064	-0.033	27.451	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.025	-0.010	30.626	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.795	0.893	28.464	0.182	0.182	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.027	0.002	30.040	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.019	0.002	34.229	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.064	0.024	31.261	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.900	-0.948	33.489	-0.101	-0.101	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.898	-0.949	34.014	-0.120	-0.120	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.006	-0.002	26.199	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.005	-0.008	29.886	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.041	-0.022	30.985	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.809	-0.901	29.229	-0.166	-0.166	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.020	0.011	25.371	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.029	-0.012	27.083	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.810	0.888	29.628	0.155	0.155	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.010	0.004	23.247	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.080	-0.043	25.214	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.025	-0.029	26.251	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.947	-0.960	26.170	-0.203	-0.203	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.041	-0.005	26.861	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.951	-0.971	22.420	-0.264	-0.264	0.000	0.000	0.000	0.000

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