FMO DATABASE

FMODB ID: 2K1ZR

Calculation Name: 3CMN-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CMN

Chain ID: A

ChEMBL ID:

UniProt ID: A9WCA2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4800261.092721
FMO2-HF: Nuclear repulsion	4677270.271067
FMO2-HF: Total energy	-122990.821654
FMO2-MP2: Total energy	-123352.75606

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:42:ACE )

Summations of interaction energy for fragment #1(A:42:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.918	-0.163	0.111	-1.607	-1.258	-0.008

Interaction energy analysis for fragmet #1(A:42:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.008

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	44	ILE	0	-0.019	-0.016	3.862	0.905	1.714	-0.003	-0.403	-0.403	0.000
4	A	45	ASP	-1	-0.884	-0.931	5.276	1.035	1.035	0.000	0.000	0.000	0.000
5	A	46	TRP	0	0.062	-0.001	6.044	-0.270	-0.270	0.000	0.000	0.000	0.000
6	A	47	GLU	-1	-0.900	-0.945	9.255	0.440	0.440	0.000	0.000	0.000	0.000
7	A	48	GLN	0	-0.121	-0.048	10.824	-0.076	-0.076	0.000	0.000	0.000	0.000
8	A	49	ALA	0	-0.001	-0.001	11.286	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.897	0.919	13.139	-0.220	-0.220	0.000	0.000	0.000	0.000
10	A	51	GLN	0	-0.031	-0.015	15.154	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	52	ALA	0	-0.019	-0.009	16.231	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	53	ALA	0	0.023	0.018	17.070	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	54	LEU	0	-0.002	-0.012	18.816	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	55	ARG	1	0.901	0.957	20.938	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	56	LEU	0	-0.021	0.010	21.527	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	57	SER	0	-0.033	-0.015	22.971	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	58	GLN	0	-0.047	-0.026	24.647	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	59	TRP	0	0.016	0.010	24.798	0.000	0.000	0.000	0.000	0.000	0.000
19	A	60	GLU	-1	-0.898	-0.951	27.187	0.045	0.045	0.000	0.000	0.000	0.000
20	A	61	GLN	0	-0.052	-0.028	30.566	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	62	ALA	0	-0.103	-0.053	31.206	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	63	PRO	0	0.027	0.033	32.248	0.003	0.003	0.000	0.000	0.000	0.000
23	A	64	VAL	0	0.006	-0.005	32.603	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	65	ASP	-1	-0.907	-0.945	35.164	0.027	0.027	0.000	0.000	0.000	0.000
25	A	66	ASN	0	-0.062	-0.044	38.925	0.001	0.001	0.000	0.000	0.000	0.000
26	A	67	ARG	1	0.964	0.983	31.747	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	68	ALA	0	-0.013	-0.012	38.068	0.000	0.000	0.000	0.000	0.000	0.000
28	A	69	PHE	0	0.094	0.032	40.877	0.000	0.000	0.000	0.000	0.000	0.000
29	A	70	ARG	1	0.870	0.936	38.244	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	71	ARG	1	0.890	0.947	34.532	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	72	GLU	-1	-0.926	-0.951	38.907	0.028	0.028	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.044	-0.014	41.412	0.000	0.000	0.000	0.000	0.000	0.000
33	A	74	TYR	0	0.066	0.015	36.614	0.000	0.000	0.000	0.000	0.000	0.000
34	A	75	ALA	0	0.008	0.013	39.481	0.000	0.000	0.000	0.000	0.000	0.000
35	A	76	ARG	1	0.872	0.921	40.386	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	77	MET	0	-0.084	-0.015	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	78	VAL	0	0.034	0.006	37.011	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	79	ALA	0	-0.018	0.001	40.145	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	80	LEU	0	-0.034	-0.007	42.999	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	81	SER	0	0.000	-0.017	40.392	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	82	GLU	-1	-0.787	-0.899	38.847	0.026	0.026	0.000	0.000	0.000	0.000
42	A	83	PRO	0	-0.036	-0.021	41.089	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	84	LEU	0	-0.009	-0.010	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	85	ILE	0	-0.025	-0.003	38.944	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	86	ALA	0	0.009	-0.006	42.152	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	87	ASP	-1	-1.012	-0.999	42.969	0.008	0.008	0.000	0.000	0.000	0.000
47	A	88	TYR	0	-0.025	-0.015	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	89	LEU	0	-0.054	-0.031	39.325	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	90	GLY	0	-0.011	0.016	43.405	0.000	0.000	0.000	0.000	0.000	0.000
50	A	91	VAL	0	-0.041	-0.011	39.408	0.001	0.001	0.000	0.000	0.000	0.000
51	A	92	ARG	1	0.956	0.958	40.626	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	93	LEU	0	0.034	0.028	34.619	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	94	PRO	0	-0.040	-0.017	33.669	0.000	0.000	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.934	-0.975	31.845	0.055	0.055	0.000	0.000	0.000	0.000
55	A	96	PRO	0	-0.033	-0.008	35.359	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	97	VAL	0	-0.014	-0.002	34.273	0.004	0.004	0.000	0.000	0.000	0.000
57	A	98	SER	0	-0.029	-0.002	35.488	0.000	0.000	0.000	0.000	0.000	0.000
58	A	99	ARG	1	0.888	0.939	30.734	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	100	ILE	0	0.020	0.021	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	101	PHE	0	-0.041	-0.046	28.975	0.003	0.003	0.000	0.000	0.000	0.000
61	A	102	VAL	0	0.000	0.020	31.802	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	103	PHE	0	-0.003	-0.025	25.359	0.004	0.004	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.734	-0.890	28.231	0.053	0.053	0.000	0.000	0.000	0.000
64	A	105	ARG	1	0.860	0.920	25.766	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	106	ARG	1	0.947	0.977	23.517	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	107	GLU	-1	-0.885	-0.952	23.221	0.076	0.076	0.000	0.000	0.000	0.000
67	A	108	TRP	0	0.017	0.022	20.941	0.009	0.009	0.000	0.000	0.000	0.000
68	A	109	LEU	0	-0.007	0.002	18.914	0.004	0.004	0.000	0.000	0.000	0.000
69	A	110	GLU	-1	-0.881	-0.920	18.982	0.172	0.172	0.000	0.000	0.000	0.000
70	A	111	ALA	0	-0.033	-0.004	19.379	0.019	0.019	0.000	0.000	0.000	0.000
71	A	112	ASN	0	-0.029	-0.027	18.937	0.000	0.000	0.000	0.000	0.000	0.000
72	A	113	ILE	0	-0.012	-0.001	13.495	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	114	VAL	0	0.031	0.023	12.831	0.009	0.009	0.000	0.000	0.000	0.000
74	A	115	SER	0	0.055	0.026	12.991	0.017	0.017	0.000	0.000	0.000	0.000
75	A	116	PHE	0	0.015	0.007	13.298	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.011	-0.019	9.044	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	118	GLN	0	0.005	-0.022	9.713	0.020	0.020	0.000	0.000	0.000	0.000
78	A	119	LEU	0	-0.018	0.009	11.250	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	120	PHE	0	0.013	-0.033	8.298	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	121	ARG	1	0.939	0.992	7.517	-0.511	-0.511	0.000	0.000	0.000	0.000
81	A	122	PRO	0	0.039	0.023	8.253	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	123	ILE	0	0.006	0.001	8.054	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	124	GLU	-1	-0.887	-0.973	3.514	-0.847	-0.201	0.030	-0.375	-0.301	-0.002
84	A	125	GLU	-1	-0.950	-0.966	4.722	-0.331	-0.298	0.000	-0.006	-0.027	0.000
85	A	126	MET	0	-0.064	-0.035	7.116	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	127	TYR	0	-0.047	-0.011	3.917	0.431	0.682	0.002	-0.098	-0.154	0.000
87	A	128	GLU	-1	-0.891	-0.939	3.338	-3.939	-2.923	0.082	-0.725	-0.373	-0.006
88	A	129	LYS	1	0.825	0.917	6.226	0.392	0.392	0.000	0.000	0.000	0.000
89	A	130	NME	0	-0.014	0.001	9.002	0.117	0.117	0.000	0.000	0.000	0.000
90	A	144	ACE	0	0.012	-0.009	12.328	0.016	0.016	0.000	0.000	0.000	0.000
91	A	145	SER	0	0.017	-0.004	10.103	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	146	SER	0	0.142	0.087	5.934	0.038	0.038	0.000	0.000	0.000	0.000
93	A	147	LYS	1	0.959	0.970	7.913	0.047	0.047	0.000	0.000	0.000	0.000
94	A	148	LEU	0	0.016	0.007	10.731	0.041	0.041	0.000	0.000	0.000	0.000
95	A	149	LEU	0	0.034	0.050	8.287	0.064	0.064	0.000	0.000	0.000	0.000
96	A	150	GLY	0	0.050	0.031	10.417	0.058	0.058	0.000	0.000	0.000	0.000
97	A	151	VAL	0	-0.040	-0.031	11.378	0.043	0.043	0.000	0.000	0.000	0.000
98	A	152	GLN	0	-0.051	-0.041	14.575	0.033	0.033	0.000	0.000	0.000	0.000
99	A	153	ILE	0	0.033	0.032	10.120	0.024	0.024	0.000	0.000	0.000	0.000
100	A	154	GLY	0	0.030	0.008	14.163	0.031	0.031	0.000	0.000	0.000	0.000
101	A	155	GLY	0	-0.001	-0.004	15.515	0.012	0.012	0.000	0.000	0.000	0.000
102	A	156	LEU	0	0.002	-0.007	16.799	0.012	0.012	0.000	0.000	0.000	0.000
103	A	157	LEU	0	0.022	0.020	15.552	0.009	0.009	0.000	0.000	0.000	0.000
104	A	158	GLY	0	0.040	0.002	18.628	0.010	0.010	0.000	0.000	0.000	0.000
105	A	159	TYR	0	-0.035	-0.015	21.075	0.001	0.001	0.000	0.000	0.000	0.000
106	A	160	LEU	0	0.015	0.000	19.584	0.002	0.002	0.000	0.000	0.000	0.000
107	A	161	ALA	0	0.049	0.034	22.403	0.003	0.003	0.000	0.000	0.000	0.000
108	A	162	GLN	0	-0.117	-0.048	24.135	0.000	0.000	0.000	0.000	0.000	0.000
109	A	163	ARG	1	0.785	0.886	26.658	0.014	0.014	0.000	0.000	0.000	0.000
110	A	164	VAL	0	-0.007	0.019	24.974	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	165	LEU	0	-0.026	-0.034	27.436	0.003	0.003	0.000	0.000	0.000	0.000
112	A	166	GLY	0	0.046	0.016	29.273	0.004	0.004	0.000	0.000	0.000	0.000
113	A	167	GLN	0	-0.015	0.003	26.980	0.003	0.003	0.000	0.000	0.000	0.000
114	A	168	TYR	0	0.007	0.015	26.150	0.002	0.002	0.000	0.000	0.000	0.000
115	A	169	ASP	-1	-0.824	-0.900	26.596	0.003	0.003	0.000	0.000	0.000	0.000
116	A	170	LEU	0	-0.055	-0.037	21.032	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	171	SER	0	0.053	-0.018	23.419	0.009	0.009	0.000	0.000	0.000	0.000
118	A	172	LEU	0	-0.019	-0.013	17.356	0.007	0.007	0.000	0.000	0.000	0.000
119	A	173	LEU	0	-0.061	-0.031	17.905	0.010	0.010	0.000	0.000	0.000	0.000
120	A	174	SER	0	-0.014	0.002	20.782	0.009	0.009	0.000	0.000	0.000	0.000
121	A	175	ALA	0	0.075	0.059	20.789	0.000	0.000	0.000	0.000	0.000	0.000
122	A	176	GLU	-1	-1.013	-1.027	22.656	0.052	0.052	0.000	0.000	0.000	0.000
123	A	177	ALA	0	0.003	-0.010	21.443	0.013	0.013	0.000	0.000	0.000	0.000
124	A	178	THR	0	-0.058	-0.037	23.128	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	179	GLY	0	0.120	0.069	26.306	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	180	GLY	0	0.032	0.033	29.800	0.004	0.004	0.000	0.000	0.000	0.000
127	A	181	SER	0	-0.135	-0.089	29.645	0.002	0.002	0.000	0.000	0.000	0.000
128	A	182	LEU	0	0.064	0.035	30.608	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	183	TYR	0	0.015	0.002	24.123	0.000	0.000	0.000	0.000	0.000	0.000
130	A	184	PHE	0	0.055	0.027	30.425	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	185	VAL	0	-0.023	-0.005	27.364	0.004	0.004	0.000	0.000	0.000	0.000
132	A	186	GLU	-1	-0.772	-0.880	30.599	0.018	0.018	0.000	0.000	0.000	0.000
133	A	187	PRO	0	0.024	0.022	31.551	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	188	ASN	0	-0.021	-0.024	28.144	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	189	ILE	0	-0.009	0.017	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	190	ALA	0	0.021	-0.005	35.218	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	191	ARG	1	0.868	0.932	33.664	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	192	VAL	0	-0.022	0.003	34.515	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	193	GLN	0	0.059	0.039	37.376	0.000	0.000	0.000	0.000	0.000	0.000
140	A	194	GLN	0	-0.015	-0.014	40.403	0.000	0.000	0.000	0.000	0.000	0.000
141	A	195	GLN	0	-0.036	-0.017	35.918	0.001	0.001	0.000	0.000	0.000	0.000
142	A	196	LEU	0	-0.040	-0.015	38.969	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	197	GLY	0	-0.012	0.016	42.625	0.000	0.000	0.000	0.000	0.000	0.000
144	A	198	LEU	0	-0.039	-0.019	41.630	0.000	0.000	0.000	0.000	0.000	0.000
145	A	199	SER	0	0.007	-0.002	45.153	0.001	0.001	0.000	0.000	0.000	0.000
146	A	200	ASP	-1	-0.836	-0.918	43.563	0.016	0.016	0.000	0.000	0.000	0.000
147	A	201	GLU	-1	-0.750	-0.887	43.246	0.016	0.016	0.000	0.000	0.000	0.000
148	A	202	ASP	-1	-0.787	-0.877	44.241	0.007	0.007	0.000	0.000	0.000	0.000
149	A	203	PHE	0	-0.007	-0.002	36.876	0.000	0.000	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.785	0.870	38.798	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	205	LEU	0	0.041	0.029	39.666	0.002	0.002	0.000	0.000	0.000	0.000
152	A	206	TRP	0	-0.033	-0.034	36.499	0.001	0.001	0.000	0.000	0.000	0.000
153	A	207	ILE	0	0.008	-0.010	34.784	0.000	0.000	0.000	0.000	0.000	0.000
154	A	208	THR	0	-0.018	-0.011	36.111	0.002	0.002	0.000	0.000	0.000	0.000
155	A	209	LEU	0	-0.016	0.004	37.337	0.001	0.001	0.000	0.000	0.000	0.000
156	A	210	HIS	0	0.028	0.022	32.613	0.000	0.000	0.000	0.000	0.000	0.000
157	A	211	GLU	-1	-0.869	-0.952	31.630	0.021	0.021	0.000	0.000	0.000	0.000
158	A	212	MET	0	-0.056	-0.011	33.503	0.002	0.002	0.000	0.000	0.000	0.000
159	A	213	THR	0	-0.054	-0.024	35.855	0.000	0.000	0.000	0.000	0.000	0.000
160	A	214	HIS	1	0.871	0.925	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	215	ALA	0	0.068	0.036	31.431	0.000	0.000	0.000	0.000	0.000	0.000
162	A	216	PHE	0	-0.013	-0.003	32.507	0.001	0.001	0.000	0.000	0.000	0.000
163	A	217	GLU	-1	-0.860	-0.954	32.966	0.001	0.001	0.000	0.000	0.000	0.000
164	A	218	PHE	0	-0.044	-0.035	26.504	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	219	GLU	-1	-0.886	-0.952	29.614	0.039	0.039	0.000	0.000	0.000	0.000
166	A	220	ALA	0	-0.046	-0.024	31.910	0.001	0.001	0.000	0.000	0.000	0.000
167	A	221	TYR	0	-0.024	-0.002	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	222	PRO	0	0.018	-0.006	31.757	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	223	TRP	0	-0.014	-0.006	30.287	0.001	0.001	0.000	0.000	0.000	0.000
170	A	224	VAL	0	0.011	0.020	28.822	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	225	ARG	1	0.868	0.938	25.222	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	226	THR	0	-0.024	0.007	24.803	0.001	0.001	0.000	0.000	0.000	0.000
173	A	227	TYR	0	0.101	0.048	25.400	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	228	PHE	0	-0.047	-0.031	22.631	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	229	ARG	0	0.060	0.017	20.285	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	230	GLU	-1	-0.922	-0.960	21.207	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	231	LEU	0	-0.079	-0.044	22.760	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	232	LEU	0	-0.035	-0.016	18.289	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.911	-0.954	17.561	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	234	GLN	0	-0.063	-0.027	19.284	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	235	ASN	0	-0.026	-0.017	17.725	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	236	PHE	0	0.009	-0.005	14.538	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	237	ALA	0	-0.051	0.006	16.693	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	238	LEU	0	-0.055	-0.047	18.670	0.001	0.001	0.000	0.000	0.000	0.000
185	A	239	NME	0	-0.004	0.018	17.034	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	275	ACE	0	0.014	-0.006	25.336	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	276	THR	0	0.041	0.008	25.427	0.003	0.003	0.000	0.000	0.000	0.000
188	A	277	PRO	0	-0.039	-0.025	27.979	0.000	0.000	0.000	0.000	0.000	0.000
189	A	278	GLU	-1	-0.865	-0.930	26.676	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	279	GLN	0	0.051	0.029	21.149	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	280	ARG	1	0.911	0.946	25.201	0.086	0.086	0.000	0.000	0.000	0.000
192	A	281	ALA	0	0.049	0.044	28.034	0.006	0.006	0.000	0.000	0.000	0.000
193	A	282	VAL	0	0.015	0.010	23.015	0.007	0.007	0.000	0.000	0.000	0.000
194	A	283	PHE	0	-0.013	-0.015	21.684	0.007	0.007	0.000	0.000	0.000	0.000
195	A	284	ASP	-1	-0.925	-0.961	26.259	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	285	ARG	1	0.973	0.977	28.214	0.038	0.038	0.000	0.000	0.000	0.000
197	A	286	ILE	0	0.025	0.023	22.630	0.005	0.005	0.000	0.000	0.000	0.000
198	A	287	GLN	0	-0.014	-0.026	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	288	ALA	0	-0.022	-0.018	29.084	0.004	0.004	0.000	0.000	0.000	0.000
200	A	289	LEU	0	0.020	0.020	27.200	0.004	0.004	0.000	0.000	0.000	0.000
201	A	290	MET	0	0.023	0.007	26.569	0.002	0.002	0.000	0.000	0.000	0.000
202	A	291	SER	0	-0.050	-0.025	29.677	0.004	0.004	0.000	0.000	0.000	0.000
203	A	292	LEU	0	0.018	0.006	33.103	0.002	0.002	0.000	0.000	0.000	0.000
204	A	293	ILE	0	0.014	0.022	29.377	0.002	0.002	0.000	0.000	0.000	0.000
205	A	294	GLU	-1	-0.878	-0.925	31.213	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	295	GLY	0	-0.047	-0.023	34.247	0.002	0.002	0.000	0.000	0.000	0.000
207	A	296	TYR	0	0.017	-0.015	37.021	0.001	0.001	0.000	0.000	0.000	0.000
208	A	297	GLY	0	0.058	0.029	36.374	0.002	0.002	0.000	0.000	0.000	0.000
209	A	298	ASN	0	-0.045	-0.038	36.524	0.003	0.003	0.000	0.000	0.000	0.000
210	A	299	HIS	0	-0.029	-0.004	39.416	0.001	0.001	0.000	0.000	0.000	0.000
211	A	300	VAL	0	0.031	0.011	39.925	0.001	0.001	0.000	0.000	0.000	0.000
212	A	301	MET	0	0.008	0.030	39.350	0.002	0.002	0.000	0.000	0.000	0.000
213	A	302	ASN	0	-0.093	-0.059	42.228	0.001	0.001	0.000	0.000	0.000	0.000
214	A	303	ALA	0	-0.009	0.002	45.354	0.000	0.000	0.000	0.000	0.000	0.000
215	A	304	VAL	0	-0.009	-0.005	44.121	0.001	0.001	0.000	0.000	0.000	0.000
216	A	305	GLY	0	0.040	-0.002	44.654	0.001	0.001	0.000	0.000	0.000	0.000
217	A	306	ARG	1	0.905	0.965	45.486	0.003	0.003	0.000	0.000	0.000	0.000
218	A	307	ARG	1	0.905	0.959	48.618	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	308	LEU	0	-0.047	-0.023	47.040	0.001	0.001	0.000	0.000	0.000	0.000
220	A	309	LEU	0	-0.002	0.025	43.750	0.001	0.001	0.000	0.000	0.000	0.000
221	A	310	PRO	0	0.034	0.022	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	311	SER	0	-0.066	-0.065	47.672	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	312	PHE	0	0.029	0.006	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	313	ASN	0	-0.013	-0.018	46.105	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	314	GLN	0	0.044	0.016	47.102	0.000	0.000	0.000	0.000	0.000	0.000
226	A	315	ILE	0	0.021	0.006	41.665	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	316	GLU	-1	-0.831	-0.906	41.632	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	317	GLN	0	-0.083	-0.042	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	318	GLN	0	-0.038	-0.025	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	319	ILE	0	-0.030	-0.001	36.514	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	320	ALA	0	0.084	0.051	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	321	GLN	0	-0.066	-0.059	36.244	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	322	ARG	1	0.943	0.977	31.384	0.000	0.000	0.000	0.000	0.000	0.000
234	A	323	GLN	0	0.053	0.024	33.104	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	324	ARG	1	0.929	0.976	32.837	0.019	0.019	0.000	0.000	0.000	0.000
236	A	325	GLN	0	-0.026	-0.042	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	326	ARG	1	0.943	0.992	27.753	0.011	0.011	0.000	0.000	0.000	0.000
238	A	327	THR	0	0.028	0.019	27.765	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	328	MET	0	-0.050	-0.011	27.544	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	329	LEU	0	-0.005	-0.013	24.555	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	330	ASP	-1	-0.717	-0.826	23.121	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	331	GLN	0	0.026	0.027	22.889	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	332	MET	0	-0.074	-0.022	19.914	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	333	VAL	0	0.047	0.010	17.886	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	334	PHE	0	0.021	0.008	17.732	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	335	ARG	1	0.818	0.924	18.021	0.087	0.087	0.000	0.000	0.000	0.000
247	A	336	LEU	0	-0.070	-0.016	14.417	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	337	THR	0	-0.028	-0.026	13.290	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	338	GLY	0	0.033	0.031	13.938	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	339	LEU	0	-0.019	-0.006	15.907	0.012	0.012	0.000	0.000	0.000	0.000
251	A	340	ASP	-1	-0.915	-0.974	19.433	-0.125	-0.125	0.000	0.000	0.000	0.000
252	A	341	LEU	0	-0.026	0.011	21.746	0.008	0.008	0.000	0.000	0.000	0.000
253	A	342	LYS	1	0.873	0.913	24.766	0.058	0.058	0.000	0.000	0.000	0.000
254	A	343	LEU	0	0.007	0.009	26.027	0.004	0.004	0.000	0.000	0.000	0.000
255	A	344	ALA	0	-0.010	-0.016	29.102	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	345	GLN	0	-0.056	-0.032	32.896	0.004	0.004	0.000	0.000	0.000	0.000
257	A	346	TYR	0	0.122	0.049	34.569	0.000	0.000	0.000	0.000	0.000	0.000
258	A	347	GLN	0	0.012	0.044	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	348	GLN	0	-0.002	-0.031	35.727	0.000	0.000	0.000	0.000	0.000	0.000
260	A	349	GLY	0	0.101	0.050	36.795	0.000	0.000	0.000	0.000	0.000	0.000
261	A	350	GLU	-1	-0.898	-0.959	37.772	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	351	ALA	0	-0.037	-0.028	40.416	0.001	0.001	0.000	0.000	0.000	0.000
263	A	352	PHE	0	-0.006	0.017	40.310	0.001	0.001	0.000	0.000	0.000	0.000
264	A	353	VAL	0	0.056	0.018	39.880	0.001	0.001	0.000	0.000	0.000	0.000
265	A	354	ASN	0	0.004	-0.001	42.864	0.002	0.002	0.000	0.000	0.000	0.000
266	A	355	ALA	0	-0.026	-0.003	45.652	0.001	0.001	0.000	0.000	0.000	0.000
267	A	356	VAL	0	0.013	0.001	44.339	0.001	0.001	0.000	0.000	0.000	0.000
268	A	357	VAL	0	-0.010	0.012	45.478	0.001	0.001	0.000	0.000	0.000	0.000
269	A	358	ALA	0	-0.046	-0.014	48.092	0.001	0.001	0.000	0.000	0.000	0.000
270	A	359	ALA	0	-0.070	-0.040	50.282	0.000	0.000	0.000	0.000	0.000	0.000
271	A	360	ARG	1	0.782	0.881	49.778	0.008	0.008	0.000	0.000	0.000	0.000
272	A	361	GLY	0	0.014	0.023	50.550	0.001	0.001	0.000	0.000	0.000	0.000
273	A	362	ILE	0	0.054	0.006	44.510	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	363	GLN	0	0.022	0.020	46.115	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	364	PHE	0	-0.023	0.024	46.643	0.000	0.000	0.000	0.000	0.000	0.000
276	A	365	ALA	0	0.049	0.002	44.001	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	366	SER	0	-0.043	-0.033	42.269	0.000	0.000	0.000	0.000	0.000	0.000
278	A	367	ARG	1	0.995	0.988	41.678	0.005	0.005	0.000	0.000	0.000	0.000
279	A	368	VAL	0	-0.056	-0.007	37.394	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	369	TRP	0	-0.005	-0.012	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	370	GLU	-1	-0.938	-0.963	37.715	0.001	0.001	0.000	0.000	0.000	0.000
282	A	371	ARG	1	0.909	0.953	35.881	0.004	0.004	0.000	0.000	0.000	0.000
283	A	372	PRO	0	0.062	0.032	31.834	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	373	GLU	-1	-0.925	-0.972	33.866	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	374	ASN	0	-0.014	0.009	36.580	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	375	LEU	0	0.009	0.018	32.207	0.000	0.000	0.000	0.000	0.000	0.000
287	A	376	PRO	0	-0.070	-0.022	36.450	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	377	SER	0	0.075	0.030	35.291	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	378	MET	0	0.021	-0.009	32.972	0.002	0.002	0.000	0.000	0.000	0.000
290	A	379	ASP	-1	-0.887	-0.946	35.819	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	380	GLU	-1	-0.778	-0.850	39.224	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	381	ILE	0	-0.040	-0.016	35.453	0.002	0.002	0.000	0.000	0.000	0.000
293	A	382	ARG	1	0.797	0.895	36.314	0.036	0.036	0.000	0.000	0.000	0.000
294	A	383	ASN	0	-0.037	-0.014	41.439	0.000	0.000	0.000	0.000	0.000	0.000
295	A	384	PRO	0	0.086	0.040	43.548	0.000	0.000	0.000	0.000	0.000	0.000
296	A	385	GLY	0	-0.009	0.009	44.716	0.001	0.001	0.000	0.000	0.000	0.000
297	A	386	GLN	0	-0.014	-0.022	42.156	0.000	0.000	0.000	0.000	0.000	0.000
298	A	387	TRP	0	0.030	0.002	40.225	0.000	0.000	0.000	0.000	0.000	0.000
299	A	388	ILE	0	-0.027	-0.010	43.986	0.001	0.001	0.000	0.000	0.000	0.000
300	A	389	VAL	0	-0.018	-0.009	47.214	0.001	0.001	0.000	0.000	0.000	0.000
301	A	390	ARG	1	0.771	0.841	38.850	0.019	0.019	0.000	0.000	0.000	0.000
302	A	391	MET	0	-0.009	0.016	42.464	0.000	0.000	0.000	0.000	0.000	0.000
303	A	392	ASP	-1	-0.875	-0.928	45.922	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	393	ARG	1	0.820	0.916	47.728	0.015	0.015	0.000	0.000	0.000	0.000
305	A	394	GLU	-1	-0.867	-0.934	42.762	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	395	GLY	0	-0.029	-0.001	47.091	0.001	0.001	0.000	0.000	0.000	0.000
307	A	396	NME	0	-0.052	-0.025	48.992	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ACE )