FMO DATABASE

FMODB ID: 7M61K

Calculation Name: 2Z0M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0M

Chain ID: A

ChEMBL ID:

UniProt ID: Q96XQ7

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	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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5013911.793597
FMO2-HF: Nuclear repulsion	4882140.049759
FMO2-HF: Total energy	-131771.743838
FMO2-MP2: Total energy	-132157.475743

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.
-21.692	-21.167	15.148	-7.575	-8.094	-0.074

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 : -0.016 / q_NPA : -0.009

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	GLU	-1	-0.793	-0.898	3.882	-4.745	-3.028	-0.007	-0.650	-1.059	0.003
4	A	4	LYS	1	0.805	0.898	5.908	3.064	3.064	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.004	-0.001	4.069	0.829	1.016	-0.001	-0.021	-0.164	0.000
6	A	6	GLU	-1	-0.889	-0.947	2.518	-6.946	-4.543	1.932	-1.650	-2.685	-0.020
7	A	7	GLN	0	-0.025	-0.020	5.853	0.814	0.814	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.018	0.021	8.876	0.455	0.455	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.016	-0.018	6.221	0.419	0.419	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.792	0.876	5.275	3.564	3.564	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.801	-0.857	11.172	-0.880	-0.880	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.100	-0.029	11.094	0.159	0.159	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.014	0.018	14.401	0.110	0.110	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.023	-0.005	8.858	0.080	0.080	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.823	0.893	12.860	0.144	0.144	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.019	0.010	12.034	0.175	0.175	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.051	0.037	5.669	-0.249	-0.249	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.008	-0.019	11.864	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.712	-0.826	14.004	0.696	0.696	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.034	0.008	15.435	0.089	0.089	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.008	0.014	10.519	0.108	0.108	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.015	-0.006	10.952	0.291	0.291	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.793	0.889	11.944	-0.488	-0.488	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.035	12.764	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.013	0.019	6.185	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.035	0.014	8.181	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	-0.010	9.187	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.015	0.003	10.581	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.007	0.014	4.417	-0.291	-0.165	-0.001	-0.011	-0.113	0.000
30	A	30	GLN	0	-0.088	-0.033	8.399	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.024	0.010	11.407	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.838	0.923	13.259	-0.877	-0.877	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.041	0.011	15.237	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.026	-0.014	15.170	0.054	0.054	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.002	18.356	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.024	-0.015	17.044	0.040	0.040	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.823	0.878	20.416	-0.333	-0.333	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.015	-0.016	19.879	0.030	0.030	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.997	1.007	21.808	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.052	0.015	21.695	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.007	0.007	21.244	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.026	-0.029	19.351	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.028	0.017	15.611	0.072	0.072	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.769	0.862	14.389	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.037	0.021	14.910	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.037	0.011	10.469	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.047	-0.020	10.007	0.093	0.093	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.027	-0.014	11.178	0.113	0.113	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.031	-0.011	11.041	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.031	0.018	4.583	-0.242	-0.186	-0.001	-0.003	-0.051	0.000
51	A	51	PRO	0	-0.006	-0.012	6.619	-0.415	-0.415	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.021	-0.008	7.979	-0.246	-0.246	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.035	-0.012	7.842	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.817	-0.910	1.917	-15.760	-19.724	13.226	-5.240	-4.022	-0.057
55	A	55	LEU	0	-0.033	-0.020	5.455	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.004	0.010	8.300	0.071	0.071	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.020	0.004	10.817	0.130	0.130	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.906	0.979	13.762	0.261	0.261	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.005	-0.017	14.271	0.086	0.086	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.059	-0.019	16.736	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.003	-0.006	16.572	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.016	0.011	19.743	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.015	-0.012	21.862	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.062	0.026	24.428	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.033	0.005	26.972	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.869	0.915	26.837	0.071	0.071	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.843	-0.906	27.005	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.030	0.019	21.820	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.020	-0.018	22.263	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.924	0.960	22.152	0.139	0.139	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.001	0.006	21.380	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.033	0.017	17.053	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.017	0.007	17.185	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.021	-0.019	17.817	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.011	-0.005	13.898	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.014	0.000	12.860	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.792	0.869	13.007	0.241	0.241	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.826	-0.885	14.487	-0.708	-0.708	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.015	-0.019	8.354	-0.094	-0.094	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.030	0.011	9.326	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.799	0.884	11.272	0.782	0.782	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.054	-0.046	11.012	0.118	0.118	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.052	-0.020	8.379	-0.372	-0.372	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.963	-0.962	11.369	-0.825	-0.825	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.005	-0.025	13.068	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.788	0.889	16.001	0.377	0.377	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.034	0.025	15.657	0.052	0.052	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.023	-0.013	18.470	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.751	-0.843	21.613	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.006	0.006	24.327	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.019	-0.022	26.243	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.041	0.016	29.816	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.019	0.006	33.442	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.069	0.010	28.058	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.050	0.020	33.576	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.073	0.031	34.350	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.992	0.986	34.281	0.115	0.115	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.038	0.025	31.661	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.010	-0.026	27.979	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.028	0.013	29.502	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.010	-0.006	29.579	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.817	0.900	26.068	0.191	0.191	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.062	0.028	25.015	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.904	0.953	25.532	0.222	0.222	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.022	0.013	23.700	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.005	0.013	21.470	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.766	-0.844	16.397	-0.563	-0.563	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.024	0.005	13.194	0.043	0.043	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.035	-0.012	17.666	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.030	0.024	18.566	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.022	-0.034	21.227	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.010	0.014	24.788	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.044	0.015	27.797	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.104	0.051	29.173	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.750	0.871	30.193	0.088	0.088	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.038	0.010	25.576	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.037	0.033	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.777	-0.848	32.001	-0.076	-0.076	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.042	-0.029	29.764	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.006	0.007	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.010	-0.019	31.882	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.769	0.877	34.987	0.080	0.080	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.020	0.018	33.616	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.087	-0.039	30.124	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.038	-0.029	26.159	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.752	-0.855	27.055	-0.108	-0.108	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.018	-0.011	25.587	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.007	-0.006	24.604	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.043	-0.024	23.212	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.062	-0.031	19.535	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.767	-0.885	16.713	-0.202	-0.202	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.003	0.004	12.022	0.060	0.060	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.018	-0.013	16.379	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.028	-0.009	15.078	0.060	0.060	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.001	0.001	19.025	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.724	-0.854	19.751	0.132	0.132	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.798	-0.902	21.735	0.035	0.035	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.024	0.008	24.658	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.756	-0.858	26.425	0.118	0.118	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.053	0.034	28.260	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.055	-0.026	24.871	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.045	-0.024	30.072	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.943	-0.963	32.627	0.064	0.064	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.095	-0.044	32.038	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.025	0.024	34.716	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.028	-0.024	30.888	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.017	0.004	31.669	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.793	-0.898	32.265	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.836	-0.922	31.248	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.021	-0.019	26.824	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.797	0.896	28.558	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.008	0.012	30.624	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.002	-0.007	25.326	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.014	0.009	23.853	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.006	0.013	26.729	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.011	-0.013	29.019	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.058	-0.041	23.229	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.031	24.187	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.004	0.008	22.685	0.031	0.031	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.767	0.870	19.663	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.822	0.912	16.480	0.203	0.203	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.022	0.012	12.293	0.050	0.050	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.006	0.008	16.531	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.010	-0.003	17.500	0.069	0.069	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.027	-0.003	18.391	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.004	-0.002	15.054	0.039	0.039	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.006	-0.016	21.055	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.032	-0.010	24.229	0.030	0.030	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.052	-0.039	26.234	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.005	-0.008	25.686	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.067	0.057	29.760	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.821	-0.908	32.402	0.146	0.146	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.841	-0.929	34.013	0.090	0.090	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.015	0.004	28.056	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.783	0.873	29.557	-0.153	-0.153	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.834	0.893	30.528	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.025	0.017	28.312	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.014	-0.017	25.357	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.847	0.918	27.063	-0.191	-0.191	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.831	-0.888	29.573	0.092	0.092	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.005	0.005	26.611	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.006	0.004	21.849	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.041	0.014	23.013	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.054	-0.029	22.061	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.024	-0.017	20.569	0.022	0.022	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.796	-0.886	17.134	0.652	0.652	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.821	-0.875	20.151	0.260	0.260	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.007	0.009	15.936	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.732	-0.818	20.137	0.292	0.292	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.023	-0.008	20.144	0.069	0.069	0.000	0.000	0.000	0.000
191	A	191	CYS	0	0.010	-0.027	21.599	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.000	-0.001	23.097	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.002	0.002	24.964	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.003	-0.001	27.269	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.017	0.020	27.621	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.067	-0.028	29.660	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.003	-0.001	32.390	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.854	-0.907	34.350	0.140	0.140	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.002	0.006	32.156	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.818	0.897	36.854	-0.129	-0.129	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.040	0.003	34.771	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.002	-0.002	40.767	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.013	-0.022	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.006	44.583	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.926	0.936	46.700	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.789	-0.876	48.936	0.113	0.113	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.741	-0.818	44.987	0.151	0.151	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.003	-0.007	47.728	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.937	0.971	50.607	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.008	-0.025	50.410	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.832	0.928	43.101	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	-0.014	49.234	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.085	-0.054	52.309	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.045	0.015	48.566	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.044	-0.022	47.980	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.818	0.901	50.751	-0.087	-0.087	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.883	-0.910	51.928	0.096	0.096	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.051	-0.032	49.243	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.939	0.967	50.796	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.873	-0.904	48.380	0.091	0.091	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.883	0.912	50.226	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.038	0.037	48.565	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.027	-0.018	44.884	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.006	0.004	41.282	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.000	-0.006	43.314	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.024	0.010	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.026	-0.021	42.380	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.810	0.868	40.400	-0.168	-0.168	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.013	-0.009	42.220	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.954	0.963	44.905	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.023	47.595	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.776	0.865	45.715	-0.142	-0.142	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.049	0.025	46.268	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.031	0.006	49.194	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.840	0.910	52.374	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.030	0.021	48.892	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.060	0.029	52.470	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.900	0.957	53.954	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.070	-0.018	54.845	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.004	-0.013	53.535	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.864	-0.920	56.489	0.069	0.069	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.001	0.001	54.610	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.032	-0.021	52.140	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.033	0.031	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.869	-0.942	49.611	0.091	0.091	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.024	0.024	44.683	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.769	0.834	46.620	-0.083	-0.083	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.001	-0.015	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.782	-0.873	45.893	0.094	0.094	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.022	0.035	49.312	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.063	0.039	48.503	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.081	0.033	43.050	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.023	0.018	47.736	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.040	-0.012	50.805	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.857	0.913	43.279	-0.103	-0.103	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.061	0.012	45.977	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.959	0.987	48.202	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.022	-0.020	50.087	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.040	-0.022	44.669	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.834	-0.909	48.322	0.065	0.065	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.022	0.013	50.584	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.049	-0.029	45.449	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.746	0.852	45.808	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.937	-0.964	49.637	0.052	0.052	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.038	-0.008	52.515	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.953	-0.972	53.619	0.055	0.055	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.059	-0.036	52.594	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.792	-0.861	52.021	0.074	0.074	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.052	-0.027	48.963	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.033	0.035	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.001	0.002	46.027	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.032	-0.007	42.232	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.009	0.016	41.756	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.723	-0.830	36.536	0.178	0.178	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.051	-0.023	37.830	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.055	-0.015	40.079	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.039	0.017	39.941	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.890	0.937	35.658	-0.172	-0.172	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.014	-0.001	36.952	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.026	0.012	37.898	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.797	-0.892	39.725	0.091	0.091	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.019	-0.034	41.029	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.005	0.025	41.063	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.021	0.010	37.056	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.002	0.000	40.566	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.797	-0.870	40.524	0.093	0.093	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.807	0.890	40.577	-0.102	-0.102	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.003	0.002	38.185	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.009	0.002	41.595	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ASN	0	0.012	0.009	37.144	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.047	0.018	41.175	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.769	-0.851	41.591	0.147	0.147	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.044	0.029	37.162	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.058	-0.014	34.197	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.026	-0.041	32.571	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.797	-0.867	28.927	0.313	0.313	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.083	0.017	25.612	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.832	0.894	22.901	-0.407	-0.407	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.023	-0.035	28.205	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.055	-0.046	31.307	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.008	-0.005	26.187	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.088	-0.057	27.738	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.745	0.832	32.038	-0.199	-0.199	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.025	0.011	31.023	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.019	0.018	32.970	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.813	0.912	33.584	-0.138	-0.138	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.058	-0.032	35.757	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.051	0.027	36.247	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.801	0.862	37.236	-0.092	-0.092	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.004	-0.014	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.003	0.021	36.285	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.872	0.937	37.197	-0.077	-0.077	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.930	0.955	35.326	-0.137	-0.137	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.036	0.020	36.456	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.830	-0.907	38.082	0.125	0.125	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.021	0.002	36.930	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.011	0.020	38.967	0.006	0.006	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.012	-0.014	37.693	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.002	0.003	40.709	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.024	-0.002	37.469	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.012	0.009	41.263	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.004	-0.021	39.189	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.814	-0.904	36.614	0.198	0.198	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.023	-0.007	35.805	0.011	0.011	0.000	0.000	0.000	0.000
325	A	325	TRP	0	0.000	0.017	30.553	0.012	0.012	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.004	0.010	31.256	0.017	0.017	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.780	-0.866	32.338	0.204	0.204	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.867	0.918	26.739	-0.401	-0.401	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.880	-0.929	25.001	0.459	0.459	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.065	-0.021	27.863	0.013	0.013	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.770	0.879	29.216	-0.208	-0.208	0.000	0.000	0.000	0.000

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