FMO DATABASE

FMODB ID: N958Q

Calculation Name: 1ULS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULS

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK98

Base Structure: X-ray

Registration Date: 2023-09-20

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2876517.621156
FMO2-HF: Nuclear repulsion	2786717.907999
FMO2-HF: Total energy	-89799.713157
FMO2-MP2: Total energy	-90063.104766

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.
-18.453	-17.112	15.697	-7.312	-9.726	-0.064

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 : -0.056 / q_NPA : -0.036

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	-0.039	-0.017	3.264	0.358	2.521	0.002	-1.044	-1.120	0.001
4	A	4	LYS	1	0.843	0.909	2.246	-4.566	-2.760	1.447	-0.812	-2.441	0.003
5	A	5	ASP	-1	-0.849	-0.898	3.819	1.938	2.233	0.008	-0.060	-0.243	0.000
6	A	6	LYS	1	0.823	0.912	7.278	0.575	0.575	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.004	0.018	9.334	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.010	-0.014	10.270	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.041	0.029	13.075	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.020	-0.010	12.152	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.050	0.009	16.678	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.007	-0.013	19.744	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.024	-0.012	17.162	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.051	0.025	18.240	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.067	-0.035	20.955	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.006	-0.016	20.461	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.009	-0.013	17.793	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.053	0.056	16.793	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.805	0.908	15.863	0.241	0.241	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.013	-0.019	14.890	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.013	-0.020	12.453	-0.130	-0.130	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.014	0.013	11.077	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.836	-0.918	10.668	-0.627	-0.627	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.087	-0.038	6.990	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.042	-0.006	6.736	-0.589	-0.589	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.039	0.035	5.954	-0.425	-0.425	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.843	0.926	5.700	1.060	1.060	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.798	-0.882	1.902	-14.080	-16.563	10.125	-3.811	-3.830	-0.048
29	A	29	GLY	0	0.007	-0.005	2.419	-2.244	-2.854	4.110	-1.561	-1.940	-0.020
30	A	30	ALA	0	-0.003	0.008	3.939	0.898	1.068	0.005	-0.024	-0.152	0.000
31	A	31	ARG	1	0.826	0.909	7.053	0.061	0.061	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	-0.002	9.092	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.010	0.015	12.507	0.088	0.088	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.021	-0.007	15.971	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	35	CYS	0	0.031	0.015	17.648	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.783	-0.913	21.046	-0.249	-0.249	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.017	0.016	23.791	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.944	-0.967	26.746	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.848	-0.922	25.899	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.001	0.002	25.283	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.028	0.005	24.179	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.037	-0.006	20.062	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.808	0.876	20.508	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.870	-0.906	20.268	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.023	-0.022	18.064	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.011	-0.003	16.127	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.811	-0.905	15.477	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.060	-0.021	16.507	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.091	-0.050	10.623	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.008	0.010	11.144	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.058	-0.019	12.845	0.034	0.034	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.007	-0.010	14.254	0.039	0.039	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.038	-0.022	17.663	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.013	0.007	20.518	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.022	-0.001	22.730	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.051	-0.021	22.951	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.801	-0.893	26.288	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.048	-0.047	25.168	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.061	-0.025	28.365	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.782	-0.873	32.126	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.005	-0.017	31.158	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.038	0.019	30.867	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.059	-0.043	28.978	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.010	0.006	25.521	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.959	-0.979	26.282	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.874	0.933	27.590	0.072	0.072	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.054	0.026	24.915	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.028	-0.013	20.922	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.014	0.003	23.220	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.858	-0.938	23.206	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.032	-0.013	19.163	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.013	-0.014	19.161	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.029	-0.002	20.769	0.024	0.024	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.033	-0.008	16.358	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.035	-0.017	13.734	0.040	0.040	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.024	0.006	16.136	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.803	0.872	13.763	0.053	0.053	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.024	0.002	15.836	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.823	-0.905	12.289	-0.153	-0.153	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.047	-0.001	14.307	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.032	-0.007	15.044	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.012	-0.004	13.892	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.052	0.045	16.955	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.027	-0.044	15.566	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.028	-0.004	21.711	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.038	0.017	24.581	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.062	-0.028	27.666	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.052	-0.035	30.650	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.897	0.914	33.374	0.107	0.107	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.788	-0.848	35.784	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.045	0.004	38.643	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.013	0.001	41.982	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.076	0.032	44.452	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.018	0.000	45.622	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.847	0.924	46.341	0.077	0.077	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.047	0.002	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.025	0.034	44.017	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.043	0.008	44.030	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.840	-0.929	42.647	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.817	-0.907	39.917	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.033	-0.027	39.012	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.855	-0.924	38.830	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.004	0.010	35.798	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.004	33.969	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.011	0.002	33.258	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.889	0.928	33.729	0.080	0.080	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.008	0.006	29.420	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.015	-0.005	28.880	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.039	0.013	28.874	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.010	-0.014	30.558	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.095	0.053	29.178	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.050	-0.039	25.926	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.013	-0.016	26.280	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.020	-0.003	28.281	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.038	0.013	22.316	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.015	-0.004	23.574	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.946	0.975	24.643	0.092	0.092	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.004	0.007	24.654	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.018	-0.001	20.485	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.022	-0.006	21.838	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.887	-0.936	24.284	-0.056	-0.056	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.030	0.026	20.997	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.039	0.002	18.070	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.832	0.885	21.406	0.083	0.083	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.857	-0.906	24.707	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.767	0.886	21.624	0.074	0.074	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.080	-0.058	17.530	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.027	0.027	16.874	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.054	0.018	15.662	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.108	-0.047	14.825	0.031	0.031	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.034	0.027	16.469	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.011	-0.007	15.463	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.041	0.019	18.602	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.058	-0.023	20.283	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.072	0.032	22.432	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.018	-0.031	25.152	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.869	0.926	26.806	0.170	0.170	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.065	-0.035	28.487	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.002	0.002	28.287	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.029	0.000	31.244	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.024	0.031	34.053	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.040	-0.048	34.765	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.006	0.001	36.933	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.006	0.012	38.834	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.005	-0.007	33.303	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.020	0.014	36.867	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.020	0.007	38.079	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.013	0.009	28.686	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.029	0.021	33.087	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.026	0.011	33.816	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.048	-0.032	32.525	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.029	0.026	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.009	-0.005	29.854	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.024	0.013	32.054	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.022	0.014	25.821	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.011	0.011	27.380	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.000	0.001	28.699	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.001	0.013	27.633	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.002	-0.018	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.902	0.941	26.324	0.167	0.167	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.027	-0.006	28.464	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.030	0.005	25.895	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.030	-0.008	24.957	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.048	-0.020	25.944	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.952	-0.977	28.935	-0.102	-0.102	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.025	-0.020	24.380	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.070	0.045	24.015	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.838	0.927	24.755	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.018	0.001	24.334	0.019	0.019	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.017	21.015	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.046	-0.001	19.509	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.814	0.922	14.453	0.467	0.467	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.019	0.007	19.913	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.027	-0.029	18.571	0.048	0.048	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.019	21.221	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.022	0.021	16.929	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.037	0.001	21.122	0.024	0.024	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.003	0.005	21.629	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.001	23.441	0.026	0.026	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.033	-0.016	26.191	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.013	0.020	21.310	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.752	-0.840	23.934	-0.177	-0.177	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.037	0.026	23.470	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.902	0.935	22.407	0.259	0.259	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.051	0.031	26.330	0.019	0.019	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.029	-0.024	28.068	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.022	-0.011	29.549	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.908	0.951	31.281	0.150	0.150	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.034	0.005	32.573	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.035	0.025	35.015	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.755	-0.897	35.535	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.834	0.899	37.870	0.086	0.086	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.063	-0.029	34.855	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.837	0.901	29.590	0.151	0.151	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.789	-0.886	34.025	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.898	0.949	36.131	0.100	0.100	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.000	0.016	31.181	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.029	0.015	30.278	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.005	-0.001	32.214	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.014	0.001	34.047	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.052	-0.044	27.717	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.011	0.009	28.830	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.026	-0.003	23.097	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.015	0.016	27.322	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.712	0.816	20.397	0.291	0.291	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.024	26.022	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.024	0.017	22.214	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.961	0.962	18.794	0.328	0.328	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.032	0.010	18.256	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.080	0.027	11.558	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.787	-0.846	13.643	-0.436	-0.436	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.004	-0.003	15.233	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.035	0.042	12.464	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.042	0.005	7.493	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.031	-0.007	11.643	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.021	0.001	13.534	0.019	0.019	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.033	-0.007	6.228	0.107	0.107	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.009	0.013	10.282	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.007	0.007	11.555	0.059	0.059	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.015	10.405	0.083	0.083	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.016	0.006	8.727	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.807	-0.907	10.156	-0.377	-0.377	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.821	-0.876	8.303	-0.750	-0.750	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.038	-0.026	12.108	0.114	0.114	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.001	-0.022	15.020	0.058	0.058	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.031	-0.009	16.632	0.036	0.036	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.028	-0.008	17.331	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.068	0.038	19.580	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.047	0.024	22.328	0.018	0.018	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.071	-0.036	21.801	0.019	0.019	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.016	-0.002	22.977	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.013	16.870	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.031	0.005	21.254	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.017	-0.008	18.554	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.776	-0.909	21.656	-0.214	-0.214	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.028	0.010	23.752	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.055	0.019	25.215	0.013	0.013	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.822	0.925	27.530	0.157	0.157	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.019	-0.043	28.009	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.056	-0.013	27.823	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.013	0.010	31.649	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.057	-0.003	34.071	0.008	0.008	0.000	0.000	0.000	0.000

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