FMO DATABASE

FMODB ID: K3J63

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	OptHSide
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	-4452717.035069
FMO2-HF: Nuclear repulsion	4334763.996611
FMO2-HF: Total energy	-117953.038459
FMO2-MP2: Total energy	-118291.524119

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.
-19.091	-13.681	0.772	-2.939	-3.243	-0.032

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 : -0.062 / q_NPA : -0.052

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	-0.079	-0.020	3.676	-0.643	0.901	-0.003	-0.428	-1.113	0.000
4	A	4	THR	0	-0.009	-0.011	5.574	-1.350	-1.388	-0.001	-0.010	0.049	0.000
5	A	5	GLY	0	-0.008	-0.004	7.807	0.461	0.461	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.811	0.871	9.900	0.335	0.335	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.066	-0.049	12.159	0.159	0.159	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.017	0.001	11.305	0.176	0.176	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.049	-0.007	8.208	-0.150	-0.150	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.792	-0.915	7.284	-1.740	-1.740	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.061	-0.035	6.287	-0.403	-0.403	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.839	-0.921	2.541	-14.849	-10.945	0.776	-2.501	-2.179	-0.032
13	A	13	ASN	0	-0.106	-0.040	7.172	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.027	-0.023	10.066	0.050	0.050	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.015	0.014	11.729	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.016	-0.006	14.749	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.026	0.019	18.377	0.048	0.048	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.083	-0.028	21.254	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.020	-0.033	23.723	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.018	0.016	25.521	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.009	0.006	27.744	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.040	-0.020	30.568	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.032	-0.007	33.107	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.015	-0.006	36.149	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.059	0.021	38.486	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.000	0.005	41.894	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.973	1.000	41.720	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.767	-0.894	38.086	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.779	0.881	40.881	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.971	-0.982	42.871	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.002	0.022	41.946	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.014	-0.019	40.081	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	-0.015	34.851	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.035	0.041	38.493	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.042	-0.034	40.222	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.071	-0.035	35.208	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.005	-0.003	34.379	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.808	-0.876	33.543	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.904	0.955	36.871	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.041	0.010	38.815	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.090	-0.061	40.577	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.802	-0.893	44.420	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.776	-0.865	47.071	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.033	0.025	43.854	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.817	0.884	44.720	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.040	-0.010	41.316	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.010	-0.004	44.710	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.041	-0.013	43.463	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.951	0.959	46.646	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.010	0.006	45.447	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.111	0.044	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.793	-0.872	41.109	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.040	-0.030	40.519	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.008	0.009	41.531	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.759	-0.859	35.448	0.034	0.034	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.823	0.907	36.758	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.856	0.935	37.010	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	0.000	36.546	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.050	0.030	30.103	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.929	-0.975	33.022	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.781	-0.873	34.851	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.024	0.012	31.501	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.060	0.014	29.097	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.002	0.002	30.959	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.055	-0.018	33.141	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.026	0.018	27.778	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.011	0.017	27.987	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.039	-0.045	30.258	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.766	0.868	30.463	0.049	0.049	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.019	-0.007	26.543	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.038	-0.014	29.877	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.009	0.005	26.087	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.863	0.929	30.374	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.916	0.960	29.506	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.827	-0.928	28.435	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.866	-0.907	26.738	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.046	-0.024	23.252	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.785	-0.863	20.400	0.193	0.193	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.021	-0.014	18.342	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.006	-0.011	21.798	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.003	0.007	18.284	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.024	-0.006	22.761	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.031	0.015	25.767	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.826	-0.932	28.106	0.057	0.057	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.055	0.043	28.295	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.005	0.006	31.026	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.023	0.000	34.183	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.016	-0.016	33.228	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.030	-0.031	28.167	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.024	-0.001	32.582	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.051	-0.037	33.690	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.055	0.024	29.543	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.083	0.028	31.006	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.047	-0.017	32.627	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.045	0.003	31.748	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.029	0.023	29.567	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.897	0.958	31.033	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.041	-0.023	33.972	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.028	-0.017	29.308	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.823	0.901	31.322	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.006	0.026	24.939	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.001	0.004	23.494	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	-0.025	24.363	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.002	0.012	18.969	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.062	-0.003	23.157	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.020	0.015	20.744	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.014	0.008	24.795	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.027	-0.027	26.617	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.046	0.011	27.207	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.014	-0.018	28.266	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.037	0.022	23.846	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.014	-0.005	23.487	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.022	-0.012	23.363	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.014	0.006	20.307	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.849	-0.909	19.132	0.150	0.150	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.025	-0.028	18.534	0.033	0.033	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.009	0.020	17.520	0.029	0.029	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.051	0.044	14.957	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.011	-0.004	13.879	0.064	0.064	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.012	-0.030	14.482	0.084	0.084	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.035	-0.029	12.879	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.039	0.023	9.988	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.037	-0.016	10.307	0.191	0.191	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.041	-0.017	12.839	0.033	0.033	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.747	-0.870	6.987	-0.412	-0.412	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.026	-0.012	8.084	0.039	0.039	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.028	-0.005	9.088	0.092	0.092	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.054	-0.031	10.049	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.040	-0.017	14.665	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.842	0.904	15.913	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.850	0.905	18.352	-0.078	-0.078	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.015	0.017	18.371	0.037	0.037	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.030	-0.004	20.384	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.023	0.021	21.260	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.014	-0.021	23.386	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.011	0.016	25.968	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.052	-0.039	28.779	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.027	0.020	32.479	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.027	-0.003	35.216	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.012	-0.026	39.015	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.017	0.012	41.257	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.072	-0.034	40.347	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.029	0.009	39.195	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.864	-0.930	40.161	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.763	0.899	40.583	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.029	-0.043	34.714	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.004	0.019	40.051	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.012	-0.007	36.855	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.008	0.014	34.912	0.000	0.000	0.000	0.000	0.000	0.000
150	A	166	THR	0	0.006	0.020	37.340	0.009	0.009	0.000	0.000	0.000	0.000
151	A	167	GLY	0	-0.008	-0.025	35.909	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	168	SER	0	-0.066	-0.039	31.486	0.008	0.008	0.000	0.000	0.000	0.000
153	A	169	GLY	0	0.029	0.010	29.426	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.033	-0.020	26.992	0.013	0.013	0.000	0.000	0.000	0.000
155	A	171	VAL	0	0.032	0.003	22.066	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	172	VAL	0	0.005	0.007	23.147	0.027	0.027	0.000	0.000	0.000	0.000
157	A	173	LEU	0	-0.005	0.005	17.569	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	174	SER	0	0.029	-0.023	17.733	0.042	0.042	0.000	0.000	0.000	0.000
159	A	175	GLN	0	0.058	0.029	12.598	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	176	GLN	0	-0.052	-0.016	16.583	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	177	PRO	0	0.005	-0.007	20.058	0.002	0.002	0.000	0.000	0.000	0.000
162	A	178	GLY	0	0.018	0.018	21.289	0.034	0.034	0.000	0.000	0.000	0.000
163	A	179	GLY	0	0.002	0.007	22.665	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.019	-0.003	20.718	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	181	LYS	1	0.873	0.933	16.579	0.562	0.562	0.000	0.000	0.000	0.000
166	A	182	ILE	0	-0.014	-0.008	14.154	0.014	0.014	0.000	0.000	0.000	0.000
167	A	183	THR	0	-0.033	-0.025	12.839	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	184	SER	0	0.040	0.016	11.413	-0.170	-0.170	0.000	0.000	0.000	0.000
169	A	185	ALA	0	-0.021	-0.011	12.179	0.127	0.127	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.005	0.000	12.852	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	187	VAL	0	-0.015	0.005	13.724	0.047	0.047	0.000	0.000	0.000	0.000
172	A	188	GLY	0	0.068	0.030	16.167	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	189	ARG	1	0.779	0.863	19.084	0.136	0.136	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.011	-0.014	20.613	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	191	ILE	0	-0.037	-0.015	23.621	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	192	ASP	-1	-0.767	-0.879	26.720	0.019	0.019	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.038	-0.018	29.798	0.000	0.000	0.000	0.000	0.000	0.000
178	A	194	GLY	0	0.007	0.008	32.865	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.025	-0.006	34.780	0.005	0.005	0.000	0.000	0.000	0.000
180	A	196	THR	0	0.039	0.018	36.761	0.004	0.004	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.882	-0.939	39.390	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.030	0.011	39.270	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	199	GLN	0	-0.085	-0.038	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.864	-0.912	39.621	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	201	MET	0	-0.001	-0.016	35.197	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	202	GLY	0	-0.016	0.001	34.447	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	203	SER	0	-0.036	-0.061	34.189	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	204	ALA	0	-0.030	0.000	33.692	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	205	MET	0	0.019	0.006	30.206	0.002	0.002	0.000	0.000	0.000	0.000
190	A	206	ALA	0	-0.002	0.005	29.023	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	207	PRO	0	0.046	0.008	28.746	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	208	ALA	0	0.006	0.016	25.560	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.004	-0.011	24.290	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.005	-0.006	24.325	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	211	ASP	-1	-0.815	-0.877	21.427	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	212	THR	0	-0.024	-0.033	18.927	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.039	-0.021	19.444	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	214	LYS	1	0.882	0.950	20.541	0.213	0.213	0.000	0.000	0.000	0.000
199	A	215	GLN	0	-0.043	-0.026	15.485	0.026	0.026	0.000	0.000	0.000	0.000
200	A	216	HIS	0	0.041	0.045	15.587	-0.097	-0.097	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.026	-0.017	15.822	-0.097	-0.097	0.000	0.000	0.000	0.000
202	A	218	GLU	-1	-0.845	-0.907	16.499	-0.434	-0.434	0.000	0.000	0.000	0.000
203	A	219	ASP	-1	-0.776	-0.852	12.094	-0.669	-0.669	0.000	0.000	0.000	0.000
204	A	220	LEU	0	-0.066	-0.032	11.434	-0.203	-0.203	0.000	0.000	0.000	0.000
205	A	221	GLY	0	-0.019	0.009	13.519	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.814	0.926	12.749	1.007	1.007	0.000	0.000	0.000	0.000
207	A	223	THR	0	0.014	-0.006	18.581	0.060	0.060	0.000	0.000	0.000	0.000
208	A	224	PRO	0	0.033	-0.010	22.239	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.903	-0.950	24.721	-0.271	-0.271	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.877	-0.919	20.081	-0.534	-0.534	0.000	0.000	0.000	0.000
211	A	227	TYR	0	-0.078	-0.081	17.484	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.812	-0.904	23.508	-0.284	-0.284	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.067	-0.038	25.548	0.028	0.028	0.000	0.000	0.000	0.000
214	A	230	ILE	0	0.008	0.013	23.981	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.019	-0.024	25.418	0.021	0.021	0.000	0.000	0.000	0.000
216	A	232	THR	0	0.024	0.003	25.856	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	233	GLY	0	0.007	-0.004	27.842	0.004	0.004	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.814	-0.923	29.333	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	235	LEU	0	0.036	0.022	29.231	0.007	0.007	0.000	0.000	0.000	0.000
220	A	236	SER	0	-0.026	-0.020	33.086	0.006	0.006	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.001	0.007	36.054	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.018	0.002	38.472	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	239	GLY	0	0.084	0.035	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	240	SER	0	-0.031	-0.024	33.105	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	241	PRO	0	-0.030	-0.020	33.664	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	242	ILE	0	0.053	0.033	33.637	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.006	0.023	27.261	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.850	0.923	30.354	0.132	0.132	0.000	0.000	0.000	0.000
229	A	245	ASP	-1	-0.860	-0.915	31.891	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	246	LEU	0	0.019	0.010	29.791	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.023	-0.006	25.346	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	248	LYS	1	0.832	0.906	28.347	0.121	0.121	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.965	-0.970	30.784	-0.115	-0.115	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.915	-0.957	25.414	-0.188	-0.188	0.000	0.000	0.000	0.000
235	A	251	GLY	0	-0.063	-0.027	26.105	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	252	ILE	0	-0.052	-0.022	22.933	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	253	ASN	0	-0.015	-0.026	26.960	0.033	0.033	0.000	0.000	0.000	0.000
238	A	254	VAL	0	0.058	0.025	26.878	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	255	GLY	0	0.037	0.028	29.227	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	256	THR	0	-0.052	-0.050	32.737	0.005	0.005	0.000	0.000	0.000	0.000
241	A	257	LYS	1	0.885	0.963	26.941	0.292	0.292	0.000	0.000	0.000	0.000
242	A	258	HIS	0	-0.049	-0.022	28.616	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	259	ASN	0	0.042	0.013	30.118	0.017	0.017	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.714	-0.835	30.398	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	261	CYS	0	-0.010	-0.003	29.554	0.004	0.004	0.000	0.000	0.000	0.000
246	A	262	GLY	0	-0.012	-0.014	32.492	0.006	0.006	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.077	-0.041	35.241	0.006	0.006	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.045	-0.016	31.521	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	265	ILE	0	-0.028	-0.006	35.413	0.002	0.002	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.032	-0.050	37.854	0.006	0.006	0.000	0.000	0.000	0.000
251	A	267	THR	0	0.046	0.018	41.333	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	268	PRO	0	-0.007	0.008	44.331	0.003	0.003	0.000	0.000	0.000	0.000
253	A	278	GLY	0	0.091	0.042	34.043	0.000	0.000	0.000	0.000	0.000	0.000
254	A	279	CYS	0	-0.144	-0.082	35.039	0.006	0.006	0.000	0.000	0.000	0.000
255	A	280	ALA	0	0.133	0.060	31.522	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	281	CYS	0	-0.112	-0.040	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	282	SER	0	0.104	0.038	27.054	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	283	ALA	0	0.006	0.020	27.181	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	284	VAL	0	0.009	0.002	28.177	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	285	VAL	0	0.038	0.026	31.089	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	286	THR	0	0.014	-0.011	24.541	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	287	PHE	0	-0.044	-0.030	24.184	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	288	ALA	0	-0.007	0.007	28.335	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	289	HIS	0	0.022	-0.001	31.255	0.000	0.000	0.000	0.000	0.000	0.000
265	A	290	ILE	0	0.026	0.012	26.406	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	291	PHE	0	0.030	0.000	23.070	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	292	LYS	1	0.959	0.996	27.395	0.077	0.077	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.790	-0.856	29.947	-0.144	-0.144	0.000	0.000	0.000	0.000
269	A	294	ILE	0	-0.003	0.008	23.594	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.908	-0.956	26.662	-0.158	-0.158	0.000	0.000	0.000	0.000
271	A	296	ALA	0	-0.091	-0.039	28.286	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	297	GLY	0	-0.061	-0.037	28.845	0.002	0.002	0.000	0.000	0.000	0.000
273	A	298	ARG	1	0.768	0.849	29.911	0.137	0.137	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.018	-0.001	27.041	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	300	ASN	0	-0.029	-0.027	24.204	0.004	0.004	0.000	0.000	0.000	0.000
276	A	301	ARG	1	0.843	0.920	17.700	0.558	0.558	0.000	0.000	0.000	0.000
277	A	302	VAL	0	-0.018	-0.009	21.798	0.018	0.018	0.000	0.000	0.000	0.000
278	A	303	LEU	0	0.014	0.027	18.893	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	304	VAL	0	-0.027	-0.014	21.136	0.029	0.029	0.000	0.000	0.000	0.000
280	A	305	VAL	0	0.029	-0.001	21.332	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	306	ALA	0	-0.042	-0.004	23.184	0.009	0.009	0.000	0.000	0.000	0.000
282	A	307	THR	0	0.021	-0.013	24.436	0.002	0.002	0.000	0.000	0.000	0.000
283	A	308	GLY	0	-0.023	-0.007	26.891	0.003	0.003	0.000	0.000	0.000	0.000
284	A	309	ALA	0	0.066	0.020	28.585	0.000	0.000	0.000	0.000	0.000	0.000
285	A	310	LEU	0	-0.062	-0.033	26.073	0.007	0.007	0.000	0.000	0.000	0.000
286	A	311	LEU	0	0.036	0.020	30.678	0.002	0.002	0.000	0.000	0.000	0.000
287	A	312	SER	0	0.005	-0.019	34.297	0.003	0.003	0.000	0.000	0.000	0.000
288	A	313	PRO	0	0.056	0.021	37.026	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	314	THR	0	-0.015	0.001	38.097	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	315	ILE	0	0.075	0.046	34.571	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	316	ILE	0	0.033	0.014	38.120	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	317	GLN	0	-0.088	-0.043	40.896	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	318	GLN	0	-0.100	-0.054	39.733	0.001	0.001	0.000	0.000	0.000	0.000
294	A	319	LYS	1	0.847	0.931	42.170	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	320	GLU	-1	-0.868	-0.922	37.135	0.056	0.056	0.000	0.000	0.000	0.000
296	A	321	SER	0	-0.074	-0.060	34.159	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	322	ILE	0	-0.027	-0.021	33.198	0.007	0.007	0.000	0.000	0.000	0.000
298	A	323	PRO	0	0.008	0.019	29.082	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	324	CYS	0	-0.044	-0.006	28.477	0.001	0.001	0.000	0.000	0.000	0.000
300	A	325	ILE	0	-0.002	0.000	21.072	0.002	0.002	0.000	0.000	0.000	0.000
301	A	326	ALA	0	0.042	0.023	23.129	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	327	HIS	0	0.021	0.034	19.226	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.000	-0.008	18.466	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	329	VAL	0	-0.013	-0.008	16.331	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.027	0.001	16.031	0.018	0.018	0.000	0.000	0.000	0.000
306	A	331	PHE	0	0.021	0.003	17.043	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.755	-0.878	17.160	-0.657	-0.657	0.000	0.000	0.000	0.000
308	A	333	ARG	1	0.884	0.951	20.578	0.241	0.241	0.000	0.000	0.000	0.000
309	A	334	ALA	0	-0.067	-0.023	20.808	-0.035	-0.035	0.000	0.000	0.000	0.000

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