FMO DATABASE

FMODB ID: 142JZ

Calculation Name: 3LMA-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LMA

Chain ID: A

ChEMBL ID:

UniProt ID: Q65HU8

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4482268.585537
FMO2-HF: Nuclear repulsion	4363955.955861
FMO2-HF: Total energy	-118312.629675
FMO2-MP2: Total energy	-118652.323063

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.
-17.096	-11.941	0.367	-2.816	-2.705	-0.027

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 : -0.068 / q_NPA : -0.059

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	LEU	0	-0.080	-0.012	3.689	-0.690	1.045	0.011	-0.567	-1.178	0.000
4	A	4	THR	0	-0.001	-0.027	5.438	-1.546	-1.546	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.009	0.000	7.702	0.547	0.547	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.881	0.924	9.424	0.352	0.352	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.073	-0.055	12.003	0.148	0.148	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.032	0.002	11.176	0.224	0.224	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.055	-0.012	8.211	-0.171	-0.171	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.822	-0.911	6.771	-2.082	-2.082	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.090	-0.047	6.135	-0.173	-0.173	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.887	-0.955	2.703	-13.284	-9.864	0.356	-2.249	-1.527	-0.027
13	A	13	ASN	0	-0.104	-0.037	6.947	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.034	-0.024	9.963	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.034	0.019	12.687	0.120	0.120	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.023	-0.012	14.721	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.036	0.023	18.345	0.052	0.052	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.074	-0.001	21.268	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.025	-0.033	23.755	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.029	0.018	25.609	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.011	0.007	27.826	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.032	-0.014	30.697	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.023	-0.003	33.222	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.011	0.000	36.302	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.049	0.014	38.619	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.008	0.006	42.036	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.986	1.002	42.566	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.745	-0.878	38.105	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.844	0.933	40.950	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.977	-0.986	42.928	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.007	0.020	41.953	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.021	-0.022	39.986	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.007	-0.009	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.032	0.042	38.484	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.055	-0.038	39.978	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.074	-0.036	35.094	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.001	-0.006	34.325	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.822	-0.887	33.608	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.914	0.954	36.946	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.042	0.013	38.925	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.134	-0.094	40.626	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.828	-0.923	44.558	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.798	-0.886	47.233	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.034	0.037	43.904	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.813	0.894	44.799	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.026	-0.001	42.740	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.008	-0.004	44.935	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.058	-0.022	43.585	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.940	0.954	46.915	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.009	0.006	45.594	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.112	0.040	43.708	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.831	-0.896	41.372	0.055	0.055	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.046	-0.031	40.811	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.016	0.003	41.713	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.768	-0.873	35.666	0.058	0.058	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.850	0.919	37.065	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.894	0.967	37.298	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	0.009	36.690	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.045	0.023	30.715	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.973	-0.990	33.248	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.798	-0.878	35.091	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.032	-0.005	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.062	0.018	29.414	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.011	0.011	31.166	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.051	-0.023	33.193	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.021	0.011	27.918	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.010	28.164	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.014	-0.020	30.436	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.761	0.876	30.498	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.031	-0.012	26.521	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.085	-0.035	29.971	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.003	0.013	26.237	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.931	0.952	30.569	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.904	0.956	29.780	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.915	-0.976	28.768	0.145	0.145	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.898	-0.922	27.149	0.136	0.136	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.061	-0.035	23.530	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.769	-0.859	20.791	0.331	0.331	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.039	-0.022	18.714	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.014	-0.014	22.124	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.012	0.005	18.672	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.019	-0.006	23.044	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.016	0.012	26.038	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.824	-0.933	28.334	0.084	0.084	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.059	0.041	28.322	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.001	0.006	31.254	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.030	0.022	34.338	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.001	-0.023	33.382	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.040	-0.058	28.534	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.030	-0.004	32.847	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.046	-0.019	34.221	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.062	0.026	29.778	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.086	0.030	31.304	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.031	-0.017	32.880	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.059	0.011	31.804	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.029	0.023	29.815	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.900	0.962	31.315	-0.109	-0.109	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.065	-0.035	34.231	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.016	-0.015	29.664	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.897	0.945	31.642	-0.135	-0.135	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.012	0.036	25.235	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.012	-0.003	23.774	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	-0.018	24.628	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.005	0.009	19.247	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.042	0.016	23.441	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.028	0.020	21.224	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.007	0.010	25.031	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.022	-0.029	26.690	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.050	0.014	27.140	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.003	-0.012	28.414	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.010	0.002	23.953	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.070	0.025	23.686	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.027	-0.016	23.606	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.009	0.004	20.423	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.893	-0.937	19.309	0.213	0.213	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.037	-0.028	18.778	0.048	0.048	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.030	0.017	17.533	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.045	0.034	15.134	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.016	0.004	14.137	0.096	0.096	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.030	-0.026	14.774	0.111	0.111	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.014	-0.018	12.969	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.027	0.023	10.287	0.057	0.057	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.046	-0.023	10.642	0.272	0.272	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.038	-0.010	13.196	0.053	0.053	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.743	-0.864	7.196	0.488	0.488	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.050	-0.031	8.425	0.245	0.245	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.025	-0.001	9.426	0.067	0.067	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.054	-0.034	10.430	-0.091	-0.091	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.039	-0.014	14.938	-0.097	-0.097	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.831	0.900	16.224	-0.307	-0.307	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.925	0.953	18.572	-0.172	-0.172	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.020	0.018	18.696	0.034	0.034	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.028	-0.001	20.670	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.021	0.019	21.545	0.027	0.027	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.017	-0.023	23.647	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.011	0.021	26.319	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.079	-0.079	29.032	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.052	0.026	32.721	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.023	0.000	35.447	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.001	-0.014	39.243	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.002	0.002	41.459	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.091	-0.049	40.785	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.055	0.028	39.366	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.875	-0.938	40.245	0.022	0.022	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.794	0.922	40.648	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.013	-0.046	35.143	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.015	0.007	39.917	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	NME	0	-0.001	0.010	42.855	0.003	0.003	0.000	0.000	0.000	0.000
149	A	163	ACE	0	0.032	0.008	40.729	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	164	THR	0	-0.040	-0.035	36.763	0.004	0.004	0.000	0.000	0.000	0.000
151	A	165	VAL	0	0.019	0.034	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.036	-0.019	37.512	0.009	0.009	0.000	0.000	0.000	0.000
153	A	167	GLY	0	0.017	-0.018	36.055	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	168	SER	0	-0.054	-0.016	31.677	0.008	0.008	0.000	0.000	0.000	0.000
155	A	169	GLY	0	0.027	0.010	29.566	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	170	ALA	0	-0.034	-0.019	27.197	0.014	0.014	0.000	0.000	0.000	0.000
157	A	171	VAL	0	0.026	0.002	22.288	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	172	VAL	0	0.011	0.009	23.229	0.030	0.030	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.015	-0.004	17.653	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	174	SER	0	0.017	-0.052	17.905	0.042	0.042	0.000	0.000	0.000	0.000
161	A	175	GLN	0	0.046	0.026	12.707	0.006	0.006	0.000	0.000	0.000	0.000
162	A	176	GLN	0	-0.047	-0.013	16.631	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	177	PRO	0	-0.003	-0.014	20.164	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	178	GLY	0	0.020	0.016	21.188	0.027	0.027	0.000	0.000	0.000	0.000
165	A	179	GLY	0	0.004	0.009	22.519	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	180	ILE	0	-0.013	0.002	20.617	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.934	0.969	16.365	0.477	0.477	0.000	0.000	0.000	0.000
168	A	182	ILE	0	-0.010	-0.001	14.023	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	183	THR	0	-0.058	-0.051	12.645	0.007	0.007	0.000	0.000	0.000	0.000
170	A	184	SER	0	0.047	0.024	11.214	-0.152	-0.152	0.000	0.000	0.000	0.000
171	A	185	ALA	0	0.000	-0.005	12.158	0.126	0.126	0.000	0.000	0.000	0.000
172	A	186	THR	0	-0.007	0.004	12.855	-0.082	-0.082	0.000	0.000	0.000	0.000
173	A	187	VAL	0	-0.011	0.009	13.893	0.061	0.061	0.000	0.000	0.000	0.000
174	A	188	GLY	0	0.058	0.021	16.100	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	189	ARG	1	0.817	0.905	19.049	0.194	0.194	0.000	0.000	0.000	0.000
176	A	190	VAL	0	-0.010	-0.017	20.566	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	191	ILE	0	-0.032	-0.012	23.711	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.790	-0.874	26.698	0.013	0.013	0.000	0.000	0.000	0.000
179	A	193	LEU	0	-0.023	-0.015	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	GLY	0	0.007	0.011	32.874	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	195	ILE	0	-0.008	0.002	34.773	0.006	0.006	0.000	0.000	0.000	0.000
182	A	196	THR	0	0.034	0.019	36.706	0.004	0.004	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.905	-0.946	39.326	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	198	SER	0	0.017	0.004	39.165	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	199	GLN	0	-0.069	-0.030	39.772	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.887	-0.947	39.548	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	201	MET	0	-0.020	-0.017	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	202	GLY	0	-0.004	0.002	34.444	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	203	SER	0	0.001	-0.016	34.208	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	204	ALA	0	-0.024	0.003	33.592	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	205	MET	0	0.011	0.002	30.173	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	ALA	0	-0.003	0.005	29.047	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	207	PRO	0	0.045	0.005	28.769	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.003	0.013	25.466	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	209	ALA	0	-0.004	-0.011	24.313	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	210	ALA	0	0.008	-0.004	24.345	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	211	ASP	-1	-0.859	-0.914	21.453	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	212	THR	0	-0.026	-0.041	18.987	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	213	ILE	0	-0.037	-0.019	19.464	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	214	LYS	1	0.945	0.976	20.551	0.246	0.246	0.000	0.000	0.000	0.000
201	A	215	GLN	0	-0.084	-0.044	15.151	0.018	0.018	0.000	0.000	0.000	0.000
202	A	216	HIS	0	0.048	0.065	15.436	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	217	LEU	0	-0.038	-0.022	15.825	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	218	GLU	-1	-0.911	-0.952	16.105	-0.556	-0.556	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.774	-0.860	12.016	-0.819	-0.819	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.054	-0.032	11.507	-0.222	-0.222	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.016	0.010	13.598	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.851	0.936	14.687	0.854	0.854	0.000	0.000	0.000	0.000
209	A	223	THR	0	0.025	-0.001	18.702	0.061	0.061	0.000	0.000	0.000	0.000
210	A	224	PRO	0	0.020	-0.015	22.342	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	225	ASP	-1	-0.937	-0.959	24.843	-0.285	-0.285	0.000	0.000	0.000	0.000
212	A	226	ASP	-1	-0.905	-0.935	20.335	-0.544	-0.544	0.000	0.000	0.000	0.000
213	A	227	TYR	0	-0.079	-0.096	17.623	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	228	ASP	-1	-0.818	-0.906	23.502	-0.261	-0.261	0.000	0.000	0.000	0.000
215	A	229	LEU	0	-0.071	-0.039	25.310	0.026	0.026	0.000	0.000	0.000	0.000
216	A	230	ILE	0	0.010	0.010	23.741	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	231	LEU	0	-0.023	-0.024	25.289	0.020	0.020	0.000	0.000	0.000	0.000
218	A	232	THR	0	0.030	0.008	25.793	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	233	GLY	0	-0.013	-0.019	27.864	0.007	0.007	0.000	0.000	0.000	0.000
220	A	234	ASP	-1	-0.801	-0.914	29.364	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	235	LEU	0	0.046	0.031	29.549	0.005	0.005	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.041	-0.032	33.095	0.005	0.005	0.000	0.000	0.000	0.000
223	A	237	GLY	0	-0.006	-0.001	36.062	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	238	VAL	0	0.015	0.003	38.478	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	239	GLY	0	0.083	0.032	34.446	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	240	SER	0	-0.025	-0.020	33.117	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	241	PRO	0	-0.040	-0.029	33.680	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.079	0.054	33.515	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	243	LEU	0	0.006	0.015	27.344	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	244	LYS	1	0.899	0.944	30.376	0.119	0.119	0.000	0.000	0.000	0.000
231	A	245	ASP	-1	-0.919	-0.953	31.838	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	246	LEU	0	0.012	0.002	29.759	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	247	LEU	0	-0.006	0.003	25.415	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.895	0.953	28.265	0.145	0.145	0.000	0.000	0.000	0.000
235	A	249	GLU	-1	-0.984	-0.975	30.694	-0.138	-0.138	0.000	0.000	0.000	0.000
236	A	250	GLU	-1	-0.923	-0.955	25.272	-0.221	-0.221	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.064	-0.028	25.998	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	252	ILE	0	-0.043	-0.016	22.883	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	253	ASN	0	-0.026	-0.036	26.936	0.039	0.039	0.000	0.000	0.000	0.000
240	A	254	VAL	0	0.056	0.030	27.020	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	255	GLY	0	0.025	0.017	29.289	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	THR	0	-0.075	-0.058	32.821	0.005	0.005	0.000	0.000	0.000	0.000
243	A	257	LYS	1	0.932	0.985	27.175	0.284	0.284	0.000	0.000	0.000	0.000
244	A	258	HIS	0	-0.028	-0.013	28.629	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	259	ASN	0	0.034	0.012	29.978	0.017	0.017	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.724	-0.841	30.296	-0.079	-0.079	0.000	0.000	0.000	0.000
247	A	261	CYS	0	0.000	0.000	29.462	0.006	0.006	0.000	0.000	0.000	0.000
248	A	262	GLY	0	-0.012	-0.014	32.470	0.007	0.007	0.000	0.000	0.000	0.000
249	A	263	LEU	0	-0.081	-0.041	35.209	0.006	0.006	0.000	0.000	0.000	0.000
250	A	264	MET	0	-0.040	-0.017	31.485	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	265	ILE	0	-0.017	-0.001	35.540	0.003	0.003	0.000	0.000	0.000	0.000
252	A	266	TYR	0	-0.039	-0.045	37.849	0.006	0.006	0.000	0.000	0.000	0.000
253	A	267	THR	0	0.045	0.009	41.333	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	268	PRO	0	-0.012	0.014	44.299	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	NME	0	-0.002	-0.004	46.141	0.003	0.003	0.000	0.000	0.000	0.000
256	A	277	ACE	0	-0.014	-0.020	36.937	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	GLY	0	0.085	0.025	34.060	0.001	0.001	0.000	0.000	0.000	0.000
258	A	279	CYS	0	-0.093	-0.043	34.896	0.007	0.007	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.108	0.046	31.686	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	281	CYS	0	-0.111	-0.031	32.494	0.001	0.001	0.000	0.000	0.000	0.000
261	A	282	SER	0	0.094	0.027	27.118	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	283	ALA	0	0.007	0.029	27.278	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	284	VAL	0	0.015	0.008	28.274	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	285	VAL	0	0.040	0.023	31.090	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	286	THR	0	0.019	-0.017	24.539	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	287	PHE	0	-0.048	-0.029	24.209	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	288	ALA	0	-0.010	0.005	28.355	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	289	HIS	0	0.000	-0.008	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	290	ILE	0	0.031	0.014	26.210	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	291	PHE	0	0.036	0.003	22.959	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	292	LYS	1	0.968	0.997	27.305	0.042	0.042	0.000	0.000	0.000	0.000
272	A	293	GLU	-1	-0.797	-0.862	29.694	-0.118	-0.118	0.000	0.000	0.000	0.000
273	A	294	ILE	0	-0.003	0.012	23.403	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	295	GLU	-1	-0.942	-0.973	26.589	-0.097	-0.097	0.000	0.000	0.000	0.000
275	A	296	ALA	0	-0.106	-0.053	28.101	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	297	GLY	0	-0.057	-0.033	28.561	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	ARG	1	0.756	0.844	29.633	0.107	0.107	0.000	0.000	0.000	0.000
278	A	299	LEU	0	-0.024	-0.006	26.781	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	300	ASN	0	-0.019	-0.027	23.875	0.013	0.013	0.000	0.000	0.000	0.000
280	A	301	ARG	1	0.841	0.931	17.651	0.531	0.531	0.000	0.000	0.000	0.000
281	A	302	VAL	0	-0.008	-0.003	21.585	0.011	0.011	0.000	0.000	0.000	0.000
282	A	303	LEU	0	0.012	0.025	18.782	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	304	VAL	0	-0.025	-0.015	21.053	0.025	0.025	0.000	0.000	0.000	0.000
284	A	305	VAL	0	0.021	-0.001	21.510	0.002	0.002	0.000	0.000	0.000	0.000
285	A	306	ALA	0	-0.041	-0.005	23.251	0.008	0.008	0.000	0.000	0.000	0.000
286	A	307	THR	0	0.020	-0.015	24.443	0.000	0.000	0.000	0.000	0.000	0.000
287	A	308	GLY	0	-0.024	-0.009	26.864	0.006	0.006	0.000	0.000	0.000	0.000
288	A	309	ALA	0	0.076	0.022	28.522	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	310	LEU	0	-0.070	-0.038	26.047	0.010	0.010	0.000	0.000	0.000	0.000
290	A	311	LEU	0	0.044	0.023	30.537	0.000	0.000	0.000	0.000	0.000	0.000
291	A	312	SER	0	-0.001	-0.027	34.151	0.006	0.006	0.000	0.000	0.000	0.000
292	A	313	PRO	0	0.056	0.023	36.857	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	314	THR	0	-0.010	0.002	37.938	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	315	ILE	0	0.096	0.059	34.347	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	316	ILE	0	0.024	0.011	37.992	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	317	GLN	0	-0.096	-0.054	40.771	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	318	GLN	0	-0.054	-0.029	39.956	0.003	0.003	0.000	0.000	0.000	0.000
298	A	319	LYS	1	0.849	0.933	42.135	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	320	GLU	-1	-0.914	-0.946	36.755	0.051	0.051	0.000	0.000	0.000	0.000
300	A	321	SER	0	-0.083	-0.085	33.937	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	322	ILE	0	-0.038	-0.026	32.970	0.008	0.008	0.000	0.000	0.000	0.000
302	A	323	PRO	0	0.012	0.023	28.815	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	324	CYS	0	-0.034	-0.004	28.392	0.005	0.005	0.000	0.000	0.000	0.000
304	A	325	ILE	0	-0.023	-0.008	20.883	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.045	0.026	23.070	0.004	0.004	0.000	0.000	0.000	0.000
306	A	327	HIS	0	0.065	0.069	19.230	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	328	GLY	0	-0.003	-0.006	18.471	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	329	VAL	0	-0.005	-0.002	16.490	0.005	0.005	0.000	0.000	0.000	0.000
309	A	330	VAL	0	-0.025	0.002	15.842	0.003	0.003	0.000	0.000	0.000	0.000
310	A	331	PHE	0	0.011	-0.002	16.913	0.008	0.008	0.000	0.000	0.000	0.000
311	A	332	GLU	-1	-0.807	-0.912	16.780	-0.585	-0.585	0.000	0.000	0.000	0.000
312	A	333	ARG	1	0.933	0.983	20.340	0.210	0.210	0.000	0.000	0.000	0.000
313	A	334	ALA	0	-0.053	-0.020	20.545	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	335	NME	0	-0.030	-0.009	20.836	0.017	0.017	0.000	0.000	0.000	0.000

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