FMO DATABASE

FMODB ID: Q1Z3Y

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	OptH
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	-4450725.199893
FMO2-HF: Nuclear repulsion	4332773.507704
FMO2-HF: Total energy	-117951.692189
FMO2-MP2: Total energy	-118290.201321

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.
-18.102	-12.838	0.382	-2.825	-2.821	-0.028

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	-0.079	-0.012	3.676	-0.625	1.031	0.002	-0.472	-1.186	0.000
4	A	4	THR	0	-0.005	-0.027	5.463	-1.485	-1.485	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.006	0.000	7.677	0.527	0.527	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.880	0.924	9.662	0.353	0.353	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.072	-0.054	12.253	0.146	0.146	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.030	0.002	11.150	0.224	0.224	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.051	-0.010	8.206	-0.171	-0.171	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.825	-0.912	6.766	-2.161	-2.161	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.089	-0.047	6.112	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.886	-0.955	2.700	-14.065	-10.457	0.380	-2.353	-1.635	-0.028
13	A	13	ASN	0	-0.105	-0.037	6.919	-0.203	-0.203	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.029	-0.023	9.928	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.031	0.018	12.649	0.120	0.120	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.021	-0.010	14.683	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.036	0.024	18.307	0.051	0.051	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.072	-0.001	21.230	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.026	-0.034	23.715	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.024	0.017	25.568	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.004	0.008	27.787	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.031	-0.014	30.658	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.026	-0.005	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.015	-0.001	36.264	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.056	0.017	38.583	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.014	0.010	42.000	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.981	0.999	42.539	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.742	-0.879	38.072	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.839	0.931	40.918	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.980	-0.987	42.894	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.004	0.022	41.924	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.017	-0.021	39.960	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.011	34.768	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.036	0.042	38.453	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.054	-0.038	39.950	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.076	-0.037	35.064	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.000	-0.004	34.292	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.821	-0.888	33.569	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.911	0.953	36.908	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.042	0.013	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.137	-0.095	40.585	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.826	-0.923	44.520	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.799	-0.886	47.194	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.038	0.023	43.949	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.803	0.890	44.759	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.028	-0.003	42.701	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.009	-0.005	44.895	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.057	-0.022	43.543	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.945	0.956	46.874	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.008	0.006	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.114	0.042	43.683	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.833	-0.897	41.349	0.049	0.049	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.047	-0.032	40.788	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.018	0.002	41.671	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.766	-0.872	35.635	0.048	0.048	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.849	0.919	37.024	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.892	0.966	37.256	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	0.011	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.045	0.023	30.664	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.978	-0.992	33.203	0.073	0.073	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.796	-0.877	35.047	0.028	0.028	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.033	-0.006	31.601	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.060	0.017	29.370	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.008	0.010	31.121	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.045	-0.021	33.151	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.016	0.009	27.875	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.011	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.015	-0.021	30.391	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.763	0.876	30.456	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.033	-0.012	26.479	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.087	-0.036	29.928	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.000	0.014	26.192	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.929	0.953	30.523	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.904	0.956	29.733	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.915	-0.977	28.721	0.134	0.134	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.897	-0.921	27.102	0.124	0.124	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.059	-0.035	23.483	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.773	-0.861	20.743	0.311	0.311	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.035	-0.020	18.697	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.015	-0.015	22.108	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	0.004	18.366	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.020	-0.005	23.023	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.017	0.013	26.015	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.819	-0.931	28.310	0.074	0.074	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.062	0.041	28.289	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.012	-0.001	31.228	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.034	0.024	34.375	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.002	-0.023	33.467	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.040	-0.057	28.521	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.030	-0.005	32.823	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.044	-0.018	34.193	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.061	0.026	29.755	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.085	0.030	31.283	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.031	-0.017	32.859	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.057	0.011	31.760	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.030	0.024	29.796	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.900	0.961	31.295	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.065	-0.035	34.213	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.017	-0.015	29.618	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.944	31.626	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.011	0.037	25.219	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.010	-0.003	23.759	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	-0.020	24.611	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.004	0.010	19.229	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.042	0.016	23.421	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.030	0.021	21.202	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.003	0.010	25.055	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.027	-0.025	26.816	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.043	0.010	27.253	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.008	-0.013	28.438	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.003	0.003	23.997	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.067	0.023	23.658	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.028	-0.016	23.573	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.012	0.006	20.409	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.891	-0.937	19.275	0.188	0.188	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.031	-0.027	18.752	0.043	0.043	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.034	0.018	17.498	0.041	0.041	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.052	0.037	15.104	0.019	0.019	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.015	0.003	14.100	0.087	0.087	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.021	-0.030	14.752	0.109	0.109	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.020	-0.018	12.930	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.026	0.023	10.245	0.044	0.044	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.045	-0.023	10.624	0.262	0.262	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.037	-0.010	13.182	0.056	0.056	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.742	-0.864	7.152	0.354	0.354	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.050	-0.031	8.415	0.218	0.218	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.025	-0.001	9.415	0.081	0.081	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.056	-0.034	10.420	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.038	-0.013	14.929	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.831	0.900	16.177	-0.290	-0.290	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.924	0.953	18.526	-0.155	-0.155	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.020	0.019	18.650	0.034	0.034	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.028	-0.001	20.624	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.022	0.019	21.503	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.017	-0.023	23.605	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.012	0.022	26.283	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.076	-0.077	28.994	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.047	0.023	32.684	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.023	0.001	35.413	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.004	-0.018	39.208	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.004	0.006	41.427	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.084	-0.045	40.759	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.040	0.018	39.392	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.862	-0.929	40.340	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.790	0.919	40.773	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.017	-0.043	35.259	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.011	0.016	40.034	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.023	-0.012	36.732	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.006	0.013	35.321	0.000	0.000	0.000	0.000	0.000	0.000
150	A	166	THR	0	-0.011	0.008	37.480	0.009	0.009	0.000	0.000	0.000	0.000
151	A	167	GLY	0	0.003	-0.025	36.019	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	168	SER	0	-0.054	-0.016	31.638	0.008	0.008	0.000	0.000	0.000	0.000
153	A	169	GLY	0	0.028	0.010	29.529	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.036	-0.020	27.156	0.013	0.013	0.000	0.000	0.000	0.000
155	A	171	VAL	0	0.027	0.003	22.249	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	172	VAL	0	0.011	0.009	23.185	0.029	0.029	0.000	0.000	0.000	0.000
157	A	173	LEU	0	-0.014	-0.004	17.612	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	174	SER	0	0.018	-0.052	17.859	0.043	0.043	0.000	0.000	0.000	0.000
159	A	175	GLN	0	0.042	0.025	12.663	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	176	GLN	0	-0.041	-0.011	16.589	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	177	PRO	0	-0.002	-0.014	20.128	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	178	GLY	0	0.016	0.015	21.152	0.029	0.029	0.000	0.000	0.000	0.000
163	A	179	GLY	0	0.004	0.009	22.487	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.011	0.002	20.586	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	181	LYS	1	0.937	0.970	16.337	0.510	0.510	0.000	0.000	0.000	0.000
166	A	182	ILE	0	-0.009	-0.002	13.992	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	183	THR	0	-0.056	-0.050	12.621	0.006	0.006	0.000	0.000	0.000	0.000
168	A	184	SER	0	0.055	0.027	11.194	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	185	ALA	0	-0.012	-0.008	12.138	0.128	0.128	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.004	0.004	12.848	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	187	VAL	0	-0.010	0.010	13.989	0.060	0.060	0.000	0.000	0.000	0.000
172	A	188	GLY	0	0.057	0.021	16.188	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	189	ARG	1	0.814	0.903	19.141	0.201	0.201	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.006	-0.016	20.648	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	191	ILE	0	-0.034	-0.013	23.769	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	192	ASP	-1	-0.787	-0.874	26.771	0.006	0.006	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.025	-0.016	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	194	GLY	0	0.010	0.013	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.009	0.002	34.842	0.006	0.006	0.000	0.000	0.000	0.000
180	A	196	THR	0	0.030	0.018	36.790	0.004	0.004	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.900	-0.944	39.412	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.013	0.002	39.258	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	199	GLN	0	-0.063	-0.027	39.865	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.878	-0.942	39.604	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	201	MET	0	-0.021	-0.027	35.283	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	202	GLY	0	-0.012	0.000	34.475	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	203	SER	0	0.005	-0.014	34.208	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	204	ALA	0	-0.025	0.002	33.672	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	205	MET	0	0.016	0.004	30.245	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	ALA	0	-0.003	0.006	29.050	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	207	PRO	0	0.047	0.006	28.765	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	208	ALA	0	-0.001	0.013	25.539	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.005	-0.010	24.314	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.010	-0.003	24.335	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	211	ASP	-1	-0.859	-0.914	21.501	-0.212	-0.212	0.000	0.000	0.000	0.000
196	A	212	THR	0	-0.030	-0.042	18.984	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.032	-0.017	19.451	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	214	LYS	1	0.943	0.975	20.510	0.252	0.252	0.000	0.000	0.000	0.000
199	A	215	GLN	0	-0.086	-0.045	15.279	0.021	0.021	0.000	0.000	0.000	0.000
200	A	216	HIS	0	0.053	0.068	15.425	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.038	-0.023	15.763	-0.100	-0.100	0.000	0.000	0.000	0.000
202	A	218	GLU	-1	-0.915	-0.953	16.089	-0.557	-0.557	0.000	0.000	0.000	0.000
203	A	219	ASP	-1	-0.773	-0.860	11.980	-0.825	-0.825	0.000	0.000	0.000	0.000
204	A	220	LEU	0	-0.052	-0.030	11.419	-0.220	-0.220	0.000	0.000	0.000	0.000
205	A	221	GLY	0	-0.019	0.008	13.502	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.852	0.937	14.683	0.885	0.885	0.000	0.000	0.000	0.000
207	A	223	THR	0	0.024	0.000	18.591	0.060	0.060	0.000	0.000	0.000	0.000
208	A	224	PRO	0	0.020	-0.015	22.238	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.937	-0.961	24.712	-0.294	-0.294	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.904	-0.935	20.101	-0.560	-0.560	0.000	0.000	0.000	0.000
211	A	227	TYR	0	-0.076	-0.095	17.619	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.820	-0.908	23.497	-0.276	-0.276	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.068	-0.038	25.299	0.027	0.027	0.000	0.000	0.000	0.000
214	A	230	ILE	0	0.008	0.009	23.734	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.021	-0.023	25.274	0.020	0.020	0.000	0.000	0.000	0.000
216	A	232	THR	0	0.027	0.007	25.776	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	233	GLY	0	-0.013	-0.018	27.843	0.007	0.007	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.791	-0.911	29.342	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	235	LEU	0	0.038	0.024	29.540	0.006	0.006	0.000	0.000	0.000	0.000
220	A	236	SER	0	-0.025	-0.023	33.090	0.005	0.005	0.000	0.000	0.000	0.000
221	A	237	GLY	0	-0.010	-0.002	36.050	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.017	0.004	38.476	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	239	GLY	0	0.082	0.031	34.441	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	240	SER	0	-0.024	-0.020	33.102	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	241	PRO	0	-0.043	-0.030	33.661	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	242	ILE	0	0.079	0.054	33.506	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.006	0.015	27.328	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.896	0.943	30.358	0.127	0.127	0.000	0.000	0.000	0.000
229	A	245	ASP	-1	-0.918	-0.953	31.796	-0.136	-0.136	0.000	0.000	0.000	0.000
230	A	246	LEU	0	0.016	0.003	29.755	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.006	0.003	25.384	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	248	LYS	1	0.892	0.951	28.228	0.150	0.150	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.983	-0.975	30.656	-0.141	-0.141	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.924	-0.955	25.254	-0.225	-0.225	0.000	0.000	0.000	0.000
235	A	251	GLY	0	-0.066	-0.029	25.965	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	252	ILE	0	-0.041	-0.015	22.841	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	253	ASN	0	-0.027	-0.036	26.876	0.039	0.039	0.000	0.000	0.000	0.000
238	A	254	VAL	0	0.056	0.031	26.946	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	255	GLY	0	0.024	0.016	29.206	0.001	0.001	0.000	0.000	0.000	0.000
240	A	256	THR	0	-0.074	-0.058	32.730	0.005	0.005	0.000	0.000	0.000	0.000
241	A	257	LYS	1	0.931	0.984	27.063	0.296	0.296	0.000	0.000	0.000	0.000
242	A	258	HIS	0	-0.028	-0.014	28.619	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	259	ASN	0	0.036	0.014	29.966	0.017	0.017	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.726	-0.842	30.281	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	261	CYS	0	0.002	0.001	29.440	0.006	0.006	0.000	0.000	0.000	0.000
246	A	262	GLY	0	-0.012	-0.014	32.447	0.007	0.007	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.077	-0.040	35.189	0.006	0.006	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.042	-0.017	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	265	ILE	0	-0.020	-0.002	35.511	0.002	0.002	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.032	-0.040	37.823	0.006	0.006	0.000	0.000	0.000	0.000
251	A	267	THR	0	0.045	0.013	41.308	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	268	PRO	0	-0.014	0.007	44.274	0.003	0.003	0.000	0.000	0.000	0.000
253	A	278	GLY	0	0.038	0.021	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	279	CYS	0	-0.074	-0.064	34.860	0.007	0.007	0.000	0.000	0.000	0.000
255	A	280	ALA	0	0.102	0.045	31.655	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	281	CYS	0	-0.114	-0.032	32.469	0.001	0.001	0.000	0.000	0.000	0.000
257	A	282	SER	0	0.104	0.030	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	283	ALA	0	0.010	0.029	27.245	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	284	VAL	0	0.007	0.005	28.242	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	285	VAL	0	0.043	0.024	31.065	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	286	THR	0	0.015	-0.019	24.509	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	287	PHE	0	-0.050	-0.030	24.175	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	288	ALA	0	-0.006	0.005	28.321	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	289	HIS	0	-0.001	-0.008	31.207	0.000	0.000	0.000	0.000	0.000	0.000
265	A	290	ILE	0	0.032	0.015	26.185	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	291	PHE	0	0.032	0.001	22.925	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	292	LYS	1	0.972	0.997	27.275	0.053	0.053	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.794	-0.861	29.670	-0.128	-0.128	0.000	0.000	0.000	0.000
269	A	294	ILE	0	-0.002	0.012	23.379	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.945	-0.975	26.559	-0.113	-0.113	0.000	0.000	0.000	0.000
271	A	296	ALA	0	-0.102	-0.052	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	297	GLY	0	-0.063	-0.035	28.542	0.001	0.001	0.000	0.000	0.000	0.000
273	A	298	ARG	1	0.759	0.845	29.613	0.117	0.117	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.022	-0.005	26.764	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	300	ASN	0	-0.021	-0.028	23.862	0.013	0.013	0.000	0.000	0.000	0.000
276	A	301	ARG	1	0.840	0.931	17.645	0.558	0.558	0.000	0.000	0.000	0.000
277	A	302	VAL	0	-0.007	-0.002	21.568	0.012	0.012	0.000	0.000	0.000	0.000
278	A	303	LEU	0	0.011	0.025	18.769	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	304	VAL	0	-0.026	-0.015	21.033	0.025	0.025	0.000	0.000	0.000	0.000
280	A	305	VAL	0	0.022	-0.001	21.489	0.000	0.000	0.000	0.000	0.000	0.000
281	A	306	ALA	0	-0.043	-0.005	23.229	0.008	0.008	0.000	0.000	0.000	0.000
282	A	307	THR	0	0.025	-0.014	24.448	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	308	GLY	0	-0.031	-0.010	26.930	0.006	0.006	0.000	0.000	0.000	0.000
284	A	309	ALA	0	0.076	0.022	28.611	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	310	LEU	0	-0.066	-0.037	26.152	0.010	0.010	0.000	0.000	0.000	0.000
286	A	311	LEU	0	0.046	0.024	30.645	0.001	0.001	0.000	0.000	0.000	0.000
287	A	312	SER	0	-0.007	-0.028	34.262	0.005	0.005	0.000	0.000	0.000	0.000
288	A	313	PRO	0	0.060	0.023	36.975	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	314	THR	0	-0.016	-0.001	38.060	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	315	ILE	0	0.096	0.059	34.463	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	316	ILE	0	0.027	0.013	38.104	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	317	GLN	0	-0.097	-0.053	40.879	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	318	GLN	0	-0.051	-0.028	40.071	0.003	0.003	0.000	0.000	0.000	0.000
294	A	319	LYS	1	0.850	0.933	42.234	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	320	GLU	-1	-0.915	-0.946	36.861	0.046	0.046	0.000	0.000	0.000	0.000
296	A	321	SER	0	-0.082	-0.084	34.024	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	322	ILE	0	-0.041	-0.028	33.057	0.008	0.008	0.000	0.000	0.000	0.000
298	A	323	PRO	0	0.016	0.025	28.912	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	324	CYS	0	-0.037	-0.006	28.480	0.005	0.005	0.000	0.000	0.000	0.000
300	A	325	ILE	0	-0.021	-0.007	20.982	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	326	ALA	0	0.040	0.025	23.150	0.005	0.005	0.000	0.000	0.000	0.000
302	A	327	HIS	0	0.064	0.068	19.240	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	328	GLY	0	-0.004	-0.005	18.471	0.002	0.002	0.000	0.000	0.000	0.000
304	A	329	VAL	0	0.004	0.000	16.461	0.002	0.002	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.032	-0.001	15.824	0.008	0.008	0.000	0.000	0.000	0.000
306	A	331	PHE	0	0.017	0.000	16.889	0.004	0.004	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.806	-0.910	16.767	-0.619	-0.619	0.000	0.000	0.000	0.000
308	A	333	ARG	1	0.933	0.986	20.319	0.222	0.222	0.000	0.000	0.000	0.000
309	A	334	ALA	0	-0.087	-0.033	20.522	-0.036	-0.036	0.000	0.000	0.000	0.000

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