FMO DATABASE

FMODB ID: MNJ4Z

Calculation Name: 3M70-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M70

Chain ID: A

ChEMBL ID:

UniProt ID: P45134

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3949824.78828
FMO2-HF: Nuclear repulsion	3832481.181665
FMO2-HF: Total energy	-117343.606615
FMO2-MP2: Total energy	-117680.932785

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.
-19.408	-14.172	9.252	-5.883	-8.605	-0.036

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 : 0.057 / q_NPA : 0.013

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	ASN	0	-0.032	-0.031	3.688	-2.255	-0.358	-0.010	-0.905	-0.982	0.001
4	A	4	GLU	-1	-0.857	-0.905	2.162	-14.788	-13.580	8.502	-4.442	-5.267	-0.036
5	A	5	LEU	0	-0.014	0.004	2.404	-1.188	-0.222	0.716	-0.278	-1.404	0.000
6	A	6	ILE	0	-0.021	-0.012	6.486	0.276	0.276	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.041	-0.012	10.031	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.044	0.024	11.324	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.950	0.966	14.153	0.177	0.177	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.003	-0.003	15.182	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.039	-0.001	16.805	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.017	0.005	19.217	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.002	-0.008	21.378	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.019	-0.015	18.360	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.056	0.013	23.875	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.867	0.913	26.425	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.913	-0.946	28.073	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.036	-0.022	26.659	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.000	0.022	20.823	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.012	0.002	22.293	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.022	-0.004	23.475	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.004	-0.002	20.428	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.036	-0.034	17.862	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.038	0.015	20.382	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.864	-0.906	23.076	-0.140	-0.140	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.825	0.919	20.818	0.269	0.269	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.011	0.007	16.853	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.014	0.001	14.308	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.009	0.012	10.276	0.075	0.075	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.986	0.990	13.322	0.382	0.382	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.110	0.043	11.378	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.053	0.034	8.435	0.106	0.106	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.073	-0.034	9.457	0.087	0.087	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.003	0.001	3.431	-0.331	0.402	0.045	-0.190	-0.587	-0.001
35	A	35	GLY	0	0.012	-0.004	7.323	0.250	0.250	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.940	0.989	9.137	-0.628	-0.628	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.060	0.028	10.317	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.045	-0.039	13.282	0.115	0.115	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.008	0.012	16.002	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.030	-0.018	19.637	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.810	0.892	22.492	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.071	0.053	24.680	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.935	0.949	23.788	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.014	0.019	18.093	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.806	0.899	21.684	0.074	0.074	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.010	-0.003	13.291	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.030	-0.051	18.984	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.846	-0.907	14.829	-0.325	-0.325	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.055	-0.030	17.464	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.016	-0.008	18.620	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.877	-0.926	20.233	-0.393	-0.393	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.061	-0.054	21.517	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.008	-0.002	23.328	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.836	-0.872	24.287	-0.180	-0.180	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.014	-0.023	22.380	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.018	0.007	17.924	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.008	-0.008	18.139	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.829	-0.889	19.645	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.754	0.851	15.289	0.136	0.136	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.025	0.011	19.815	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.029	-0.013	15.176	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.002	-0.035	19.944	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.034	0.018	19.956	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.871	-0.906	20.352	0.220	0.220	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.063	-0.024	17.370	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	HIS	0	0.003	0.000	10.018	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.033	-0.012	12.202	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.029	-0.012	8.446	0.107	0.107	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.019	-0.011	4.461	-0.414	-0.185	-0.001	-0.018	-0.211	0.000
70	A	70	VAL	0	-0.010	-0.002	7.162	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.805	-0.912	4.143	-4.203	-4.000	0.000	-0.050	-0.154	0.000
72	A	72	PRO	0	-0.044	-0.025	6.249	0.350	0.350	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.049	-0.037	9.294	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	0.016	10.804	0.101	0.101	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.036	-0.032	12.730	0.072	0.072	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.836	0.919	15.013	0.345	0.345	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.811	0.901	17.161	0.125	0.125	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.044	-0.036	17.005	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.712	-0.808	20.079	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.013	0.005	23.245	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.057	-0.020	25.313	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.065	-0.064	26.983	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.784	-0.902	28.509	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.843	-0.895	29.533	0.064	0.064	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.057	-0.016	22.390	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.817	-0.893	24.615	0.079	0.079	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.046	-0.018	19.443	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.043	0.023	16.941	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.001	12.985	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.003	0.016	13.273	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.041	-0.027	11.299	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.027	-0.008	7.380	0.168	0.168	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.087	-0.019	8.036	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.955	0.984	4.945	3.856	3.856	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.931	0.952	8.529	0.207	0.207	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.876	-0.948	9.297	-1.224	-1.224	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.871	-0.940	9.798	-1.031	-1.031	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.030	-0.044	13.066	0.084	0.084	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.062	0.018	14.433	0.040	0.040	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.019	-0.016	16.681	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.776	0.870	11.607	0.806	0.806	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.774	0.878	16.067	0.096	0.096	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.041	-0.056	18.319	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.063	-0.017	20.423	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.059	0.040	20.442	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.040	-0.015	21.101	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.024	0.014	18.079	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.030	-0.010	16.186	0.038	0.038	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.039	0.036	18.522	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.046	0.018	16.677	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.764	-0.894	16.940	-0.395	-0.395	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.021	-0.019	17.906	0.030	0.030	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.029	-0.005	12.218	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.837	-0.916	13.707	-0.760	-0.760	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.001	-0.004	15.369	0.044	0.044	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.002	-0.008	14.028	0.044	0.044	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.778	0.886	9.870	1.032	1.032	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.051	-0.012	13.129	0.059	0.059	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.034	-0.002	16.615	0.053	0.053	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.045	0.038	16.012	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.013	-0.018	15.199	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.076	-0.024	18.162	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.872	0.935	21.943	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.017	-0.023	21.327	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.009	-0.001	24.787	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.756	-0.855	24.933	-0.193	-0.193	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.017	-0.001	26.887	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.015	0.006	30.403	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.042	-0.020	26.915	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.036	0.024	27.274	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.036	-0.036	26.219	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.053	0.037	25.426	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.851	0.923	21.244	0.283	0.283	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.030	-0.037	20.227	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.003	-0.026	20.106	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.008	0.005	20.284	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.000	0.003	11.604	0.045	0.045	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.027	0.008	16.052	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.034	0.024	17.456	0.034	0.034	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.023	0.000	14.066	0.034	0.034	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.062	-0.038	11.759	0.029	0.029	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.025	-0.002	14.295	0.041	0.041	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.056	-0.046	15.124	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.892	-0.931	19.721	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.052	-0.031	21.782	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.015	-0.009	24.808	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.008	-0.029	26.039	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.017	-0.009	28.786	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.754	-0.890	31.587	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.034	0.019	33.641	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.004	0.008	33.692	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.873	-0.952	35.214	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.018	-0.024	34.356	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.077	-0.035	31.211	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.035	0.014	30.525	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.004	0.012	31.783	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.040	0.015	24.709	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.009	0.010	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.018	0.011	27.278	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.794	-0.880	28.958	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.057	-0.045	22.992	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.813	0.900	24.026	0.045	0.045	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.955	-0.961	24.786	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.822	0.900	24.070	0.096	0.096	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.807	-0.841	19.287	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.064	-0.025	21.066	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.030	-0.002	18.964	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.009	0.001	22.969	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.010	0.010	22.629	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.002	0.016	26.386	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.014	-0.042	29.185	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.001	0.001	31.563	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.010	0.006	34.432	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.003	-0.002	35.631	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.811	-0.890	37.237	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.027	0.001	33.841	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.022	-0.016	37.289	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.020	0.018	40.578	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.081	-0.025	38.872	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.034	-0.029	39.137	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.033	0.021	33.226	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.064	-0.029	36.675	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.823	-0.893	32.860	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.002	0.007	32.850	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.008	-0.023	27.847	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.774	-0.871	24.763	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.005	-0.008	20.266	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.018	0.002	25.110	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.005	-0.001	22.878	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.020	-0.019	25.919	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.023	0.012	23.767	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.053	-0.023	26.271	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.044	0.013	28.807	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.048	0.020	31.695	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.014	0.016	30.673	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.030	-0.020	33.309	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.023	0.017	35.097	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.024	0.012	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.925	0.951	40.988	0.109	0.109	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.858	-0.921	43.126	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.830	0.908	42.212	0.067	0.067	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	0.016	37.677	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.015	0.004	39.157	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.018	-0.006	40.671	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.009	0.001	35.728	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.036	0.020	34.969	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.818	0.905	36.172	0.050	0.050	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.006	0.013	37.465	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.009	0.004	30.689	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.825	0.903	33.345	0.084	0.084	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.843	-0.909	34.547	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	212	HIS	1	0.846	0.923	34.366	0.046	0.046	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.021	0.021	28.881	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.019	-0.025	29.058	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.001	-0.011	30.214	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.008	0.000	28.216	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.032	0.033	25.938	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.016	-0.016	22.037	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.040	-0.026	26.033	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.012	21.325	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.010	-0.003	25.394	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.005	-0.001	24.192	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.020	-0.009	27.626	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.027	0.020	31.112	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.052	-0.012	33.254	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.008	-0.009	35.937	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.046	-0.023	38.122	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.896	-0.951	40.727	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.915	-0.950	39.861	-0.130	-0.130	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.090	-0.054	35.241	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.022	0.033	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.037	-0.021	37.354	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.012	0.001	35.791	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.027	-0.031	35.039	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.019	0.026	39.047	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.039	-0.031	34.018	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.008	-0.016	39.620	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.060	-0.034	36.311	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.019	0.004	36.751	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.003	0.014	32.993	0.009	0.009	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.069	0.028	37.451	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.835	-0.931	37.646	-0.146	-0.146	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.065	-0.040	36.112	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.833	-0.896	37.186	-0.105	-0.105	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.005	-0.008	30.428	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.923	0.974	31.274	0.149	0.149	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.790	-0.888	34.833	-0.075	-0.075	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.051	-0.031	36.063	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.020	-0.032	31.694	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.828	0.914	34.017	0.076	0.076	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.824	-0.885	36.195	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.029	-0.008	29.465	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.893	-0.935	26.494	-0.081	-0.081	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.002	-0.013	27.897	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.016	-0.008	21.589	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.834	-0.906	22.665	-0.299	-0.299	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.083	-0.089	24.768	0.023	0.023	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.039	-0.023	25.008	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.708	-0.833	28.868	-0.152	-0.152	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.012	0.010	26.667	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.003	0.012	29.532	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.017	0.009	26.631	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.826	-0.906	25.500	-0.304	-0.304	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.016	0.009	26.447	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.011	-0.020	21.553	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.930	0.989	26.557	0.162	0.162	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.000	-0.003	29.084	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.785	-0.890	31.415	-0.179	-0.179	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.907	-0.984	33.996	-0.160	-0.160	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.127	-0.075	34.684	0.013	0.013	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.001	0.036	32.254	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.087	-0.045	29.251	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.855	0.919	23.014	0.364	0.364	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.015	0.004	28.987	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.886	0.930	28.586	0.262	0.262	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.005	31.102	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.897	0.930	31.178	0.151	0.151	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.064	-0.039	28.674	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.022	0.016	30.100	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.009	24.077	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.041	-0.019	26.719	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	0.008	20.521	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.014	0.006	24.744	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.838	0.910	24.805	0.063	0.063	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.826	0.928	27.871	0.051	0.051	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.839	0.903	30.953	0.084	0.084	0.000	0.000	0.000	0.000

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