FMO DATABASE

FMODB ID: 4354N

Calculation Name: 3LMA-A-Xray372

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: 2023-06-19

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4461555.269552
FMO2-HF: Nuclear repulsion	4343601.565789
FMO2-HF: Total energy	-117953.703764
FMO2-MP2: Total energy	-118292.140737

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.
-22.368	-21.587	10.768	-6.319	-5.23	-0.07

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 : -0.065 / q_NPA : -0.056

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	-0.067	-0.007	3.788	-0.934	1.381	-0.004	-1.095	-1.216	-0.001
4	A	4	THR	0	-0.025	-0.014	5.875	-0.807	-0.807	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.013	0.004	7.528	0.461	0.461	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.761	0.856	9.754	0.395	0.395	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.048	-0.035	12.567	0.157	0.157	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.029	-0.018	11.340	0.164	0.164	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.021	-0.005	8.132	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.764	-0.880	7.358	-1.653	-1.653	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.060	-0.033	6.371	-0.330	-0.330	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.810	-0.891	1.848	-18.505	-20.039	10.772	-5.224	-4.014	-0.069
13	A	13	ASN	0	-0.108	-0.053	6.689	0.161	0.161	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.015	-0.017	9.884	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.005	0.007	11.424	0.113	0.113	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.020	-0.006	14.587	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.025	0.015	18.234	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.077	-0.023	21.062	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.027	-0.040	23.577	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.018	0.015	25.332	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.007	0.002	27.540	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.040	-0.033	30.372	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.030	-0.008	32.976	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.005	0.003	36.078	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.047	0.017	38.582	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.006	0.008	42.058	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.976	0.990	41.455	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.763	-0.886	38.437	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.779	0.876	41.081	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.958	-0.981	43.103	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.003	0.021	41.803	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.031	-0.029	39.717	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.005	34.763	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.036	0.034	38.351	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.041	-0.027	40.444	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.046	-0.019	35.394	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.034	0.012	34.294	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.822	-0.878	33.186	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.854	0.926	36.471	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.030	0.011	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.074	-0.053	40.490	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.822	-0.902	44.311	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.786	-0.879	47.027	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.023	0.058	43.872	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.837	0.897	44.749	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.030	0.002	41.294	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.007	-0.005	44.734	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.034	-0.013	43.607	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.941	0.951	46.814	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.020	0.017	45.359	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.105	0.045	43.366	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.791	-0.874	41.011	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.028	-0.015	40.391	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.007	0.011	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.753	-0.853	35.489	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.819	0.899	36.720	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.856	0.943	36.974	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.007	0.006	36.674	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.049	0.029	30.297	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.872	-0.938	33.180	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.796	-0.883	35.069	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.017	0.026	31.444	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.048	0.015	29.044	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.004	0.006	30.790	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.037	-0.032	33.434	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.029	0.026	27.760	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	0.012	27.838	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.035	-0.045	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.781	0.876	30.221	0.072	0.072	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.001	-0.002	26.362	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.030	-0.008	29.725	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.026	0.033	25.863	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.797	0.892	29.954	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.917	0.961	29.251	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.804	-0.916	28.350	0.071	0.071	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.850	-0.896	26.496	0.030	0.030	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.050	-0.014	22.809	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.788	-0.872	20.021	0.161	0.161	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.004	-0.007	18.173	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.006	-0.012	21.622	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.004	0.003	18.285	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.009	-0.009	22.734	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.048	0.016	25.892	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.800	-0.899	28.424	0.039	0.039	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.060	-0.028	28.414	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.021	0.008	31.165	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.019	-0.002	34.294	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.023	0.001	33.525	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.048	-0.052	28.510	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.004	0.009	32.824	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.034	-0.047	33.534	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.038	0.016	29.499	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.072	0.025	31.070	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.111	-0.067	32.662	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.022	-0.005	31.408	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.037	0.028	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.919	0.966	30.875	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.048	-0.018	33.877	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.017	-0.011	28.978	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.802	0.887	31.060	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.011	0.018	24.705	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.008	0.008	23.267	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	-0.007	24.054	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.010	0.001	19.110	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.046	-0.007	23.418	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.021	0.028	20.699	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.035	0.019	24.762	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.033	0.028	26.909	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.012	0.010	27.620	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.045	-0.025	28.193	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.078	0.047	24.033	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.001	-0.027	23.661	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.041	-0.027	23.428	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.001	0.004	20.316	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.844	-0.902	19.045	0.107	0.107	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.011	-0.022	18.482	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.011	0.021	17.612	0.029	0.029	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.052	0.044	14.983	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.014	0.001	13.787	0.046	0.046	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.027	-0.041	14.409	0.079	0.079	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.031	-0.021	12.856	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.042	0.020	9.876	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.050	-0.023	10.200	0.209	0.209	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.023	-0.008	12.478	0.050	0.050	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.731	-0.849	6.815	-0.745	-0.745	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.000	0.001	7.794	0.092	0.092	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.032	-0.006	9.078	0.067	0.067	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.046	-0.021	9.972	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.033	-0.017	14.560	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.833	0.908	15.857	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.824	0.880	18.279	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.022	0.015	18.226	0.041	0.041	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.042	-0.013	20.242	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.038	0.036	21.037	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.025	-0.028	23.105	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.019	0.015	26.038	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.056	-0.041	28.852	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.042	0.028	32.622	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.009	-0.008	35.553	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.011	-0.013	39.369	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.015	0.012	41.507	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.086	-0.049	40.246	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.052	0.026	39.455	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.872	-0.938	40.454	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.763	0.870	40.478	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.018	-0.003	34.571	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.033	-0.004	39.749	0.001	0.001	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.021	-0.012	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.003	0.009	35.330	0.000	0.000	0.000	0.000	0.000	0.000
150	A	166	THR	0	-0.030	-0.022	37.462	0.008	0.008	0.000	0.000	0.000	0.000
151	A	167	GLY	0	-0.002	-0.018	36.058	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	168	SER	0	-0.071	-0.044	31.684	0.009	0.009	0.000	0.000	0.000	0.000
153	A	169	GLY	0	0.026	0.004	29.760	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.021	-0.014	26.728	0.012	0.012	0.000	0.000	0.000	0.000
155	A	171	VAL	0	0.027	0.003	22.008	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	172	VAL	0	-0.010	0.006	22.904	0.026	0.026	0.000	0.000	0.000	0.000
157	A	173	LEU	0	0.007	0.008	17.808	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	174	SER	0	0.000	-0.039	17.279	0.045	0.045	0.000	0.000	0.000	0.000
159	A	175	GLN	0	0.061	0.027	12.132	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	176	GLN	0	-0.045	-0.007	16.245	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	177	PRO	0	0.015	-0.002	19.966	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	178	GLY	0	0.011	0.009	21.172	0.039	0.039	0.000	0.000	0.000	0.000
163	A	179	GLY	0	0.005	0.012	22.513	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.030	-0.008	20.724	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	181	LYS	1	0.856	0.925	16.534	0.576	0.576	0.000	0.000	0.000	0.000
166	A	182	ILE	0	-0.018	-0.017	14.184	0.032	0.032	0.000	0.000	0.000	0.000
167	A	183	THR	0	-0.018	-0.017	12.631	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	184	SER	0	0.044	0.019	11.235	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	185	ALA	0	-0.029	-0.021	12.220	0.141	0.141	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.008	0.002	12.740	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	187	VAL	0	-0.001	0.014	13.660	0.047	0.047	0.000	0.000	0.000	0.000
172	A	188	GLY	0	0.068	0.027	16.149	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	189	ARG	1	0.764	0.851	18.914	0.136	0.136	0.000	0.000	0.000	0.000
174	A	190	VAL	0	0.002	-0.008	20.691	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	191	ILE	0	-0.029	-0.007	23.642	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	192	ASP	-1	-0.736	-0.868	26.835	0.007	0.007	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.047	-0.019	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	194	GLY	0	-0.011	-0.003	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.028	-0.004	34.635	0.003	0.003	0.000	0.000	0.000	0.000
180	A	196	THR	0	0.052	0.023	37.095	0.003	0.003	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.887	-0.936	39.835	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.041	0.004	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	199	GLN	0	-0.084	-0.034	39.744	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.855	-0.906	39.381	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	201	MET	0	0.004	-0.007	35.073	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	202	GLY	0	-0.005	0.004	34.275	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	203	SER	0	-0.023	-0.050	34.093	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	204	ALA	0	-0.022	0.000	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	205	MET	0	-0.014	-0.007	30.115	0.001	0.001	0.000	0.000	0.000	0.000
190	A	206	ALA	0	-0.002	0.006	29.045	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	207	PRO	0	0.040	0.008	28.869	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	208	ALA	0	0.008	0.018	25.630	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.002	-0.009	24.300	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.012	-0.002	24.435	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	211	ASP	-1	-0.826	-0.885	21.409	-0.158	-0.158	0.000	0.000	0.000	0.000
196	A	212	THR	0	-0.015	-0.029	18.949	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.036	-0.020	19.496	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	214	LYS	1	0.885	0.943	20.654	0.205	0.205	0.000	0.000	0.000	0.000
199	A	215	GLN	0	-0.073	-0.055	15.413	0.016	0.016	0.000	0.000	0.000	0.000
200	A	216	HIS	0	0.038	0.037	15.378	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.013	-0.011	15.724	-0.094	-0.094	0.000	0.000	0.000	0.000
202	A	218	GLU	-1	-0.813	-0.881	16.481	-0.390	-0.390	0.000	0.000	0.000	0.000
203	A	219	ASP	-1	-0.773	-0.849	11.978	-0.624	-0.624	0.000	0.000	0.000	0.000
204	A	220	LEU	0	-0.055	-0.025	10.982	-0.204	-0.204	0.000	0.000	0.000	0.000
205	A	221	GLY	0	-0.042	0.003	13.079	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.781	0.891	12.135	1.076	1.076	0.000	0.000	0.000	0.000
207	A	223	THR	0	0.007	-0.020	18.305	0.065	0.065	0.000	0.000	0.000	0.000
208	A	224	PRO	0	0.019	-0.018	22.001	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.885	-0.941	24.360	-0.275	-0.275	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.846	-0.885	19.396	-0.557	-0.557	0.000	0.000	0.000	0.000
211	A	227	TYR	0	-0.053	-0.066	17.066	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.809	-0.901	22.916	-0.299	-0.299	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.054	-0.030	25.258	0.027	0.027	0.000	0.000	0.000	0.000
214	A	230	ILE	0	0.021	0.018	23.667	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.025	-0.022	25.289	0.023	0.023	0.000	0.000	0.000	0.000
216	A	232	THR	0	0.026	-0.001	25.828	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	233	GLY	0	0.012	-0.007	27.698	0.004	0.004	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.725	-0.873	29.390	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	235	LEU	0	0.031	0.028	29.259	0.009	0.009	0.000	0.000	0.000	0.000
220	A	236	SER	0	-0.018	-0.020	32.956	0.006	0.006	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.002	0.006	35.929	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.002	0.001	38.301	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	239	GLY	0	0.083	0.030	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	240	SER	0	-0.054	-0.033	32.884	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	241	PRO	0	-0.032	-0.021	33.560	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	242	ILE	0	0.054	0.033	33.524	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.009	0.020	27.136	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.802	0.890	30.337	0.142	0.142	0.000	0.000	0.000	0.000
229	A	245	ASP	-1	-0.871	-0.923	31.808	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	246	LEU	0	0.025	0.014	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.028	-0.018	25.161	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	248	LYS	1	0.805	0.889	28.153	0.124	0.124	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.973	-0.976	30.890	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.899	-0.950	25.436	-0.190	-0.190	0.000	0.000	0.000	0.000
235	A	251	GLY	0	-0.026	-0.007	25.988	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	252	ILE	0	-0.017	0.004	22.520	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	253	ASN	0	-0.028	-0.036	26.442	0.029	0.029	0.000	0.000	0.000	0.000
238	A	254	VAL	0	0.030	0.014	26.454	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	255	GLY	0	0.016	0.017	28.932	0.001	0.001	0.000	0.000	0.000	0.000
240	A	256	THR	0	-0.026	-0.035	32.624	0.005	0.005	0.000	0.000	0.000	0.000
241	A	257	LYS	1	0.829	0.942	26.656	0.303	0.303	0.000	0.000	0.000	0.000
242	A	258	HIS	0	0.013	0.005	28.161	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	259	ASN	0	0.040	0.017	30.130	0.020	0.020	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.708	-0.828	30.307	-0.107	-0.107	0.000	0.000	0.000	0.000
245	A	261	CYS	0	-0.003	-0.011	29.410	0.005	0.005	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.013	-0.013	32.353	0.007	0.007	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.085	-0.026	35.261	0.007	0.007	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.049	-0.019	31.605	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	265	ILE	0	-0.008	0.000	35.334	0.002	0.002	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.039	-0.049	37.686	0.006	0.006	0.000	0.000	0.000	0.000
251	A	267	THR	0	0.049	0.022	41.347	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	268	PRO	0	-0.015	0.003	44.434	0.004	0.004	0.000	0.000	0.000	0.000
253	A	278	GLY	0	0.053	0.032	33.729	0.000	0.000	0.000	0.000	0.000	0.000
254	A	279	CYS	0	-0.119	-0.076	34.818	0.004	0.004	0.000	0.000	0.000	0.000
255	A	280	ALA	0	0.064	0.015	32.316	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	281	CYS	0	-0.111	-0.045	32.401	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	282	SER	0	0.076	0.033	27.013	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	283	ALA	0	0.006	0.029	27.153	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	284	VAL	0	0.008	-0.002	28.202	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	285	VAL	0	0.033	0.021	31.099	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	286	THR	0	0.009	-0.010	24.617	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	287	PHE	0	-0.016	-0.015	24.114	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	288	ALA	0	0.004	0.026	28.189	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	289	HIS	0	0.017	0.002	31.279	0.001	0.001	0.000	0.000	0.000	0.000
265	A	290	ILE	0	0.026	0.010	26.717	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	291	PHE	0	0.042	0.006	23.129	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	292	LYS	1	0.895	0.952	27.474	0.090	0.090	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.806	-0.861	29.840	-0.155	-0.155	0.000	0.000	0.000	0.000
269	A	294	ILE	0	0.003	0.013	23.395	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.926	-0.966	26.460	-0.177	-0.177	0.000	0.000	0.000	0.000
271	A	296	ALA	0	-0.061	-0.035	28.034	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	297	GLY	0	-0.040	-0.019	28.404	0.002	0.002	0.000	0.000	0.000	0.000
273	A	298	ARG	1	0.760	0.841	29.478	0.150	0.150	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.018	0.000	26.676	0.001	0.001	0.000	0.000	0.000	0.000
275	A	300	ASN	0	-0.055	-0.045	24.018	0.005	0.005	0.000	0.000	0.000	0.000
276	A	301	ARG	1	0.824	0.905	17.209	0.591	0.591	0.000	0.000	0.000	0.000
277	A	302	VAL	0	-0.012	-0.007	21.607	0.023	0.023	0.000	0.000	0.000	0.000
278	A	303	LEU	0	0.023	0.028	18.864	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	304	VAL	0	-0.023	-0.009	21.166	0.033	0.033	0.000	0.000	0.000	0.000
280	A	305	VAL	0	0.026	0.000	21.156	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	306	ALA	0	-0.031	0.003	23.241	0.013	0.013	0.000	0.000	0.000	0.000
282	A	307	THR	0	0.007	-0.009	24.343	0.002	0.002	0.000	0.000	0.000	0.000
283	A	308	GLY	0	-0.014	-0.017	26.898	0.004	0.004	0.000	0.000	0.000	0.000
284	A	309	ALA	0	0.060	0.021	28.707	0.000	0.000	0.000	0.000	0.000	0.000
285	A	310	LEU	0	-0.077	-0.037	26.094	0.007	0.007	0.000	0.000	0.000	0.000
286	A	311	LEU	0	0.011	0.009	30.653	0.005	0.005	0.000	0.000	0.000	0.000
287	A	312	SER	0	-0.008	-0.018	34.375	0.003	0.003	0.000	0.000	0.000	0.000
288	A	313	PRO	0	0.050	0.019	36.962	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	314	THR	0	-0.027	-0.009	38.170	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	315	ILE	0	0.057	0.043	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	316	ILE	0	0.001	0.007	38.417	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	317	GLN	0	-0.040	-0.021	41.257	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	318	GLN	0	-0.112	-0.071	39.704	0.000	0.000	0.000	0.000	0.000	0.000
294	A	319	LYS	1	0.804	0.900	42.524	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	320	GLU	-1	-0.841	-0.905	37.400	0.046	0.046	0.000	0.000	0.000	0.000
296	A	321	SER	0	-0.072	-0.056	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	322	ILE	0	-0.010	-0.008	33.681	0.007	0.007	0.000	0.000	0.000	0.000
298	A	323	PRO	0	0.025	0.021	29.268	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	324	CYS	0	-0.049	-0.003	28.662	0.002	0.002	0.000	0.000	0.000	0.000
300	A	325	ILE	0	-0.011	-0.007	21.182	0.003	0.003	0.000	0.000	0.000	0.000
301	A	326	ALA	0	0.037	0.013	23.166	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	327	HIS	0	0.009	0.021	19.463	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.010	-0.003	18.457	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	329	VAL	0	-0.023	-0.019	16.450	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.031	0.001	15.879	0.028	0.028	0.000	0.000	0.000	0.000
306	A	331	PHE	0	0.032	0.009	16.898	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.752	-0.863	16.686	-0.709	-0.709	0.000	0.000	0.000	0.000
308	A	333	ARG	1	0.879	0.954	20.274	0.268	0.268	0.000	0.000	0.000	0.000
309	A	334	ALA	0	-0.050	-0.015	20.803	-0.044	-0.044	0.000	0.000	0.000	0.000

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