FMO DATABASE

FMODB ID: K9913

Calculation Name: 5M30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5M30

Chain ID: A

ChEMBL ID:

UniProt ID: D3GU39

Base Structure: X-ray

Registration Date: 2023-06-21

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3747517.623387
FMO2-HF: Nuclear repulsion	3634031.907587
FMO2-HF: Total energy	-113485.7158
FMO2-MP2: Total energy	-113818.198081

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:19:PHE)

Summations of interaction energy for fragment #1(A:19:PHE)

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.
-6.741	-3.862	7.415	-3.808	-6.487	-0.014

Interaction energy analysis for fragmet #1(A:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : -0.011

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	21	GLN	0	0.021	-0.006	2.065	-5.698	-4.347	7.346	-3.393	-5.304	-0.013
4	A	22	GLN	0	-0.028	-0.002	2.739	-0.446	0.570	0.057	-0.338	-0.735	-0.001
5	A	23	ALA	0	0.098	0.047	4.485	0.802	0.971	-0.001	-0.023	-0.145	0.000
6	A	24	ALA	0	-0.015	-0.004	6.561	0.577	0.577	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.009	-0.020	8.317	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	26	ASP	-1	-0.899	-0.924	8.659	-1.220	-1.220	0.000	0.000	0.000	0.000
9	A	27	VAL	0	-0.026	-0.027	10.429	0.118	0.118	0.000	0.000	0.000	0.000
10	A	28	HIS	0	0.006	0.006	12.831	0.088	0.088	0.000	0.000	0.000	0.000
11	A	29	LEU	0	0.040	0.024	12.854	0.066	0.066	0.000	0.000	0.000	0.000
12	A	30	ALA	0	-0.025	-0.003	14.810	0.053	0.053	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.852	-0.915	16.689	-0.164	-0.164	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.059	-0.041	18.178	0.037	0.037	0.000	0.000	0.000	0.000
15	A	33	VAL	0	-0.004	-0.010	19.349	0.027	0.027	0.000	0.000	0.000	0.000
16	A	34	ALA	0	-0.013	-0.006	20.972	0.022	0.022	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.856	0.902	21.686	0.171	0.171	0.000	0.000	0.000	0.000
18	A	36	MET	0	-0.065	-0.006	23.086	0.019	0.019	0.000	0.000	0.000	0.000
19	A	37	GLY	0	-0.033	-0.011	26.612	0.011	0.011	0.000	0.000	0.000	0.000
20	A	38	LEU	0	-0.097	-0.045	26.208	0.008	0.008	0.000	0.000	0.000	0.000
21	A	39	ALA	0	0.006	0.004	27.269	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	40	HIS	0	-0.056	-0.027	26.860	0.007	0.007	0.000	0.000	0.000	0.000
23	A	41	PRO	0	-0.004	0.021	22.774	0.001	0.001	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.030	-0.028	22.516	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	43	GLY	0	0.031	0.024	23.887	0.014	0.014	0.000	0.000	0.000	0.000
26	A	44	VAL	0	-0.016	-0.018	24.254	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.034	-0.030	23.638	0.000	0.000	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.020	0.000	25.735	0.007	0.007	0.000	0.000	0.000	0.000
29	A	47	ALA	0	0.032	0.011	25.890	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	48	GLU	-1	-0.905	-0.932	28.130	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	49	PHE	0	0.005	-0.021	28.308	0.000	0.000	0.000	0.000	0.000	0.000
32	A	50	ASP	-1	-0.871	-0.925	31.349	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.857	-0.955	33.237	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	52	SER	0	-0.070	-0.033	35.693	0.006	0.006	0.000	0.000	0.000	0.000
35	A	53	LEU	0	-0.019	-0.008	32.957	0.004	0.004	0.000	0.000	0.000	0.000
36	A	54	LEU	0	0.035	0.029	35.467	0.004	0.004	0.000	0.000	0.000	0.000
37	A	55	PRO	0	-0.032	-0.020	38.149	0.003	0.003	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.009	0.004	38.117	0.003	0.003	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.065	-0.033	37.630	0.005	0.005	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.794	0.884	32.526	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	59	LEU	0	0.053	0.030	30.615	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	60	ASN	0	0.050	0.010	27.869	0.005	0.005	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.012	0.016	25.347	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	62	THR	0	-0.034	-0.038	26.772	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.864	0.930	24.975	0.124	0.124	0.000	0.000	0.000	0.000
46	A	64	LEU	0	-0.018	-0.013	22.424	0.012	0.012	0.000	0.000	0.000	0.000
47	A	65	ILE	0	-0.009	0.014	20.779	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	66	VAL	0	0.010	-0.006	20.894	0.018	0.018	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.968	0.997	17.964	0.297	0.297	0.000	0.000	0.000	0.000
50	A	68	PHE	0	0.030	0.009	18.422	0.033	0.033	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.035	-0.002	20.229	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	70	ASP	-1	-0.831	-0.891	15.840	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.048	0.025	16.788	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	72	THR	0	-0.092	-0.065	13.663	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.046	-0.019	15.156	0.057	0.057	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.044	-0.006	15.076	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	75	ASP	-1	-0.837	-0.959	16.836	-0.242	-0.242	0.000	0.000	0.000	0.000
58	A	76	THR	0	-0.008	-0.008	17.656	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.901	-0.927	19.994	-0.162	-0.162	0.000	0.000	0.000	0.000
60	A	78	ARG	1	0.880	0.949	16.431	0.315	0.315	0.000	0.000	0.000	0.000
61	A	79	ALA	0	-0.020	-0.007	12.552	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.835	-0.932	13.987	-0.290	-0.290	0.000	0.000	0.000	0.000
63	A	81	ASN	0	-0.013	-0.013	15.865	0.032	0.032	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.024	0.009	17.968	0.005	0.005	0.000	0.000	0.000	0.000
65	A	83	PRO	0	-0.028	0.007	20.772	0.012	0.012	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.030	-0.018	21.007	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.005	0.003	23.930	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	86	CYS	0	-0.045	-0.012	27.708	0.010	0.010	0.000	0.000	0.000	0.000
69	A	87	ASP	-1	-0.788	-0.887	29.408	0.019	0.019	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.015	-0.016	32.220	0.002	0.002	0.000	0.000	0.000	0.000
71	A	89	SER	0	-0.017	-0.016	35.251	0.000	0.000	0.000	0.000	0.000	0.000
72	A	90	THR	0	0.002	-0.010	33.127	0.000	0.000	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.018	0.012	35.394	0.001	0.001	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.002	-0.007	38.092	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.919	-0.952	41.010	0.016	0.016	0.000	0.000	0.000	0.000
76	A	94	ARG	1	0.932	0.980	37.803	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	95	SER	0	0.042	0.004	41.815	0.000	0.000	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.009	0.002	38.350	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.038	-0.024	34.487	0.004	0.004	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.834	-0.917	33.307	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.002	-0.004	28.582	0.006	0.006	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.002	-0.007	26.155	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	101	LEU	0	-0.001	0.013	20.703	0.008	0.008	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.017	-0.016	21.695	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.027	0.011	14.178	0.006	0.006	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.049	-0.002	15.530	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	105	LEU	0	0.055	0.031	15.740	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	106	LEU	0	-0.023	-0.001	9.573	0.065	0.065	0.000	0.000	0.000	0.000
89	A	107	ASN	0	-0.044	-0.042	12.260	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	108	ALA	0	0.043	0.022	10.845	0.114	0.114	0.000	0.000	0.000	0.000
91	A	109	ASN	0	-0.006	-0.001	10.874	0.039	0.039	0.000	0.000	0.000	0.000
92	A	110	GLY	0	-0.007	0.003	12.023	0.028	0.028	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.025	0.014	8.959	0.142	0.142	0.000	0.000	0.000	0.000
94	A	112	ASN	0	0.016	-0.010	8.972	-0.382	-0.382	0.000	0.000	0.000	0.000
95	A	113	LEU	0	-0.012	0.003	6.390	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	114	ASP	-1	-0.923	-0.958	9.762	0.291	0.291	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.020	-0.004	10.525	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.040	0.017	12.675	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	117	SER	0	-0.061	-0.038	14.610	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	118	GLU	-1	-0.863	-0.931	16.881	0.212	0.212	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.090	-0.036	16.943	0.026	0.026	0.000	0.000	0.000	0.000
102	A	120	GLU	-1	-0.861	-0.936	19.026	0.235	0.235	0.000	0.000	0.000	0.000
103	A	121	ARG	1	0.883	0.956	13.249	-0.436	-0.436	0.000	0.000	0.000	0.000
104	A	122	PRO	0	0.023	0.013	18.295	0.037	0.037	0.000	0.000	0.000	0.000
105	A	123	ARG	1	0.848	0.920	13.039	-0.455	-0.455	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.877	0.934	10.795	0.051	0.051	0.000	0.000	0.000	0.000
107	A	125	TRP	0	0.020	0.000	7.691	0.063	0.063	0.000	0.000	0.000	0.000
108	A	126	LYS	1	1.030	1.037	10.539	0.010	0.010	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.004	-0.018	7.755	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	128	GLU	-1	-0.792	-0.887	10.203	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	129	ARG	1	0.889	0.949	9.434	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	145	VAL	0	0.030	0.013	6.397	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.084	-0.047	3.322	-0.156	0.187	0.013	-0.054	-0.303	0.000
114	A	147	ARG	1	0.866	0.943	7.298	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	148	HIS	0	0.004	-0.008	10.849	0.111	0.111	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.058	-0.042	12.629	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	150	LEU	0	0.000	0.005	15.458	0.002	0.002	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.027	-0.026	18.313	0.011	0.011	0.000	0.000	0.000	0.000
119	A	152	LEU	0	0.027	0.020	21.831	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	153	ARG	1	0.873	0.936	23.745	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	154	MET	0	0.014	0.001	27.234	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.021	0.003	30.304	0.006	0.006	0.000	0.000	0.000	0.000
123	A	156	HIS	0	-0.059	-0.021	31.769	0.004	0.004	0.000	0.000	0.000	0.000
124	A	157	GLN	0	0.028	0.019	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	158	GLU	-1	-0.890	-0.943	28.810	0.061	0.061	0.000	0.000	0.000	0.000
126	A	159	ASN	0	0.000	-0.019	25.710	0.017	0.017	0.000	0.000	0.000	0.000
127	A	160	ALA	0	0.048	0.025	24.692	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.001	0.009	21.369	0.003	0.003	0.000	0.000	0.000	0.000
129	A	162	TRP	0	-0.050	-0.031	19.891	0.027	0.027	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.013	0.015	17.510	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	164	THR	0	0.017	-0.021	21.243	0.003	0.003	0.000	0.000	0.000	0.000
132	A	165	CYS	0	0.011	0.006	24.102	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.011	0.010	25.854	0.002	0.002	0.000	0.000	0.000	0.000
134	A	167	VAL	0	-0.013	-0.009	26.070	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	168	THR	0	-0.005	-0.019	29.014	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.793	0.912	32.638	0.033	0.033	0.000	0.000	0.000	0.000
137	A	170	LEU	0	-0.038	0.001	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	171	VAL	0	0.034	0.004	37.557	0.003	0.003	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.842	0.918	41.290	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.839	-0.909	44.079	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.056	-0.040	47.109	0.002	0.002	0.000	0.000	0.000	0.000
142	A	175	GLN	0	-0.028	-0.008	48.269	0.000	0.000	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.016	0.023	46.985	0.001	0.001	0.000	0.000	0.000	0.000
144	A	177	GLN	0	-0.012	-0.021	43.698	0.003	0.003	0.000	0.000	0.000	0.000
145	A	178	TRP	0	-0.045	-0.016	38.725	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	179	CYS	0	0.046	0.017	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	180	ARG	1	0.940	0.981	33.288	0.051	0.051	0.000	0.000	0.000	0.000
148	A	181	ASP	-1	-0.812	-0.921	38.093	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	182	PRO	0	-0.028	-0.025	38.749	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	183	ARG	1	0.782	0.875	40.315	0.040	0.040	0.000	0.000	0.000	0.000
151	A	184	PHE	0	-0.022	0.000	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	185	ILE	0	-0.062	-0.027	35.096	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	186	PRO	0	0.033	0.031	29.868	0.004	0.004	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.027	0.005	28.388	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	188	LEU	0	-0.023	0.006	28.917	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.003	-0.003	22.916	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.011	0.011	27.463	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	191	LEU	0	0.037	0.022	29.749	0.007	0.007	0.000	0.000	0.000	0.000
159	A	192	SER	0	-0.014	-0.033	30.749	0.004	0.004	0.000	0.000	0.000	0.000
160	A	193	ALA	0	0.000	0.018	29.336	0.003	0.003	0.000	0.000	0.000	0.000
161	A	194	SER	0	-0.016	-0.002	31.196	0.007	0.007	0.000	0.000	0.000	0.000
162	A	195	PRO	0	0.046	0.005	34.380	0.002	0.002	0.000	0.000	0.000	0.000
163	A	196	SER	0	0.020	0.017	37.297	0.001	0.001	0.000	0.000	0.000	0.000
164	A	197	LEU	0	0.059	0.020	36.829	0.002	0.002	0.000	0.000	0.000	0.000
165	A	198	MET	0	-0.020	0.004	36.635	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	199	THR	0	-0.006	0.009	39.532	0.001	0.001	0.000	0.000	0.000	0.000
167	A	200	GLU	-1	-0.780	-0.877	42.766	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.023	-0.012	39.557	0.001	0.001	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.028	-0.010	41.629	0.001	0.001	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.948	-0.975	44.668	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.039	-0.012	45.348	0.002	0.002	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.003	-0.011	44.009	0.002	0.002	0.000	0.000	0.000	0.000
173	A	206	HIS	0	0.019	0.024	47.660	0.002	0.002	0.000	0.000	0.000	0.000
174	A	207	HIS	0	-0.014	-0.002	50.502	0.003	0.003	0.000	0.000	0.000	0.000
175	A	208	LEU	0	0.011	0.002	48.796	0.002	0.002	0.000	0.000	0.000	0.000
176	A	209	GLN	0	-0.048	-0.037	48.306	0.002	0.002	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.005	0.010	52.980	0.001	0.001	0.000	0.000	0.000	0.000
178	A	211	ARG	1	0.749	0.839	55.602	0.035	0.035	0.000	0.000	0.000	0.000
179	A	212	ARG	1	1.006	1.009	52.772	0.048	0.048	0.000	0.000	0.000	0.000
180	A	213	GLN	0	-0.043	-0.024	56.589	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	ARG	1	0.932	0.976	58.536	0.032	0.032	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.003	0.008	59.608	0.002	0.002	0.000	0.000	0.000	0.000
183	A	216	MET	0	0.004	0.014	57.645	0.001	0.001	0.000	0.000	0.000	0.000
184	A	217	SER	0	-0.083	-0.034	61.418	0.001	0.001	0.000	0.000	0.000	0.000
185	A	218	MET	0	-0.045	-0.018	64.300	0.001	0.001	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.945	0.973	61.730	0.036	0.036	0.000	0.000	0.000	0.000
187	A	220	ARG	1	0.978	0.979	66.457	0.026	0.026	0.000	0.000	0.000	0.000
188	A	221	GLU	-1	-0.951	-0.984	64.761	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	222	ASN	0	0.017	0.000	66.852	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	223	ASN	0	-0.030	-0.018	69.193	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.031	0.008	72.744	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.821	0.918	68.658	0.030	0.030	0.000	0.000	0.000	0.000
193	A	226	LEU	0	0.030	0.030	69.487	0.000	0.000	0.000	0.000	0.000	0.000
194	A	227	ALA	0	0.016	0.018	68.358	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.905	-0.924	70.332	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	229	PHE	0	-0.046	-0.032	66.069	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	ALA	0	-0.006	-0.012	69.806	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	VAL	0	0.050	0.009	69.355	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	232	ALA	0	0.008	-0.002	68.143	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.845	-0.938	66.344	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	234	VAL	0	-0.001	0.014	64.322	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.002	0.013	62.448	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	LEU	0	0.009	0.009	61.226	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	PHE	0	-0.015	-0.031	60.602	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	238	TRP	0	-0.059	-0.001	55.906	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LEU	0	0.032	0.019	56.568	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.021	-0.012	55.871	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	241	ASN	0	-0.047	0.001	54.091	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	242	ALA	0	0.044	0.031	52.212	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.003	-0.017	51.042	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	244	ASN	0	-0.073	-0.073	51.214	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.042	-0.009	49.066	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	246	ALA	0	0.009	0.007	46.659	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.923	-0.947	46.084	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	248	PRO	0	0.026	0.009	46.111	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	249	VAL	0	0.011	0.009	41.323	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.002	-0.018	41.582	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	251	LYS	1	0.869	0.928	41.982	0.069	0.069	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-0.885	-0.944	37.388	-0.106	-0.106	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.062	-0.039	36.351	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	254	LEU	0	0.004	-0.016	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	255	ASP	-1	-0.874	-0.898	38.757	-0.080	-0.080	0.000	0.000	0.000	0.000
223	A	256	MET	0	-0.046	-0.017	32.638	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	257	PRO	0	0.001	0.009	34.335	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	258	TYR	0	-0.021	-0.036	28.939	0.000	0.000	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.865	0.957	28.792	0.104	0.104	0.000	0.000	0.000	0.000
227	A	260	HIS	0	0.067	0.020	27.085	0.008	0.008	0.000	0.000	0.000	0.000
228	A	261	PRO	0	0.028	0.008	30.226	0.005	0.005	0.000	0.000	0.000	0.000
229	A	262	GLU	-1	-0.773	-0.891	30.430	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	263	LEU	0	-0.056	-0.030	31.950	0.006	0.006	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.017	0.012	35.291	0.005	0.005	0.000	0.000	0.000	0.000
232	A	265	TYR	0	-0.006	-0.022	37.047	0.004	0.004	0.000	0.000	0.000	0.000
233	A	266	ARG	1	0.945	0.978	34.448	0.091	0.091	0.000	0.000	0.000	0.000
234	A	267	GLU	-1	-0.802	-0.900	39.592	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	268	LEU	0	-0.015	-0.001	40.790	0.004	0.004	0.000	0.000	0.000	0.000
236	A	269	ALA	0	0.022	-0.003	42.480	0.004	0.004	0.000	0.000	0.000	0.000
237	A	270	ARG	1	0.801	0.900	41.523	0.069	0.069	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.012	0.001	45.549	0.003	0.003	0.000	0.000	0.000	0.000
239	A	272	ALA	0	0.013	-0.005	47.218	0.003	0.003	0.000	0.000	0.000	0.000
240	A	273	GLY	0	0.022	0.007	48.045	0.002	0.002	0.000	0.000	0.000	0.000
241	A	274	SER	0	-0.021	-0.013	49.689	0.003	0.003	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.003	-0.015	51.640	0.002	0.002	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.024	0.008	50.897	0.002	0.002	0.000	0.000	0.000	0.000
244	A	277	THR	0	-0.045	-0.020	54.202	0.001	0.001	0.000	0.000	0.000	0.000
245	A	278	PHE	0	-0.004	-0.011	56.587	0.002	0.002	0.000	0.000	0.000	0.000
246	A	279	SER	0	-0.017	0.002	57.619	0.001	0.001	0.000	0.000	0.000	0.000
247	A	280	LEU	0	0.035	0.022	58.905	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	GLU	-1	-0.981	-1.002	59.774	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	282	HIS	0	-0.024	-0.014	54.437	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ASN	0	0.005	0.028	53.514	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	VAL	0	0.009	-0.025	49.411	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	285	ASP	-1	-0.906	-0.971	49.011	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	286	ALA	0	-0.038	-0.003	48.800	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	VAL	0	-0.033	-0.019	44.643	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	PRO	0	0.011	0.021	42.732	0.000	0.000	0.000	0.000	0.000	0.000
256	A	289	ALA	0	0.027	0.026	40.491	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	290	TYR	0	-0.052	-0.050	31.868	0.000	0.000	0.000	0.000	0.000	0.000
258	A	291	HIS	0	0.023	0.001	35.571	0.000	0.000	0.000	0.000	0.000	0.000
259	A	292	HIS	0	-0.013	0.009	27.823	0.007	0.007	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.855	-0.957	29.986	-0.058	-0.058	0.000	0.000	0.000	0.000
261	A	294	THR	0	-0.045	-0.018	32.335	0.004	0.004	0.000	0.000	0.000	0.000
262	A	295	PRO	0	0.058	0.019	33.685	0.003	0.003	0.000	0.000	0.000	0.000
263	A	296	GLU	-1	-0.744	-0.871	36.582	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	297	ASN	0	-0.028	-0.015	39.519	0.003	0.003	0.000	0.000	0.000	0.000
265	A	298	VAL	0	-0.039	0.009	37.411	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	PHE	0	0.011	-0.009	35.725	0.000	0.000	0.000	0.000	0.000	0.000
267	A	300	PRO	0	0.044	0.030	40.355	0.001	0.001	0.000	0.000	0.000	0.000
268	A	301	PRO	0	-0.011	-0.007	43.041	0.001	0.001	0.000	0.000	0.000	0.000
269	A	302	LEU	0	0.033	0.019	42.270	0.002	0.002	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.032	0.016	42.105	0.000	0.000	0.000	0.000	0.000	0.000
271	A	304	SER	0	-0.010	0.005	46.072	0.002	0.002	0.000	0.000	0.000	0.000
272	A	305	LEU	0	-0.039	-0.020	48.424	0.001	0.001	0.000	0.000	0.000	0.000
273	A	306	LEU	0	0.032	0.014	45.900	0.001	0.001	0.000	0.000	0.000	0.000
274	A	307	ASN	0	0.043	0.019	48.709	0.001	0.001	0.000	0.000	0.000	0.000
275	A	308	ARG	1	0.904	0.957	50.676	0.033	0.033	0.000	0.000	0.000	0.000
276	A	309	LEU	0	0.001	-0.007	51.740	0.001	0.001	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.040	-0.006	51.124	0.000	0.000	0.000	0.000	0.000	0.000
278	A	311	GLU	-1	-0.849	-0.899	55.300	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	312	ALA	0	-0.016	0.000	57.960	0.001	0.001	0.000	0.000	0.000	0.000
280	A	313	SER	0	-0.020	0.000	59.233	0.001	0.001	0.000	0.000	0.000	0.000
281	A	314	LEU	0	0.023	-0.012	61.046	0.000	0.000	0.000	0.000	0.000	0.000
282	A	315	PRO	0	-0.024	-0.014	64.941	0.000	0.000	0.000	0.000	0.000	0.000
283	A	316	SER	0	-0.011	-0.001	67.097	0.001	0.001	0.000	0.000	0.000	0.000
284	A	317	ARG	1	0.967	0.967	67.571	0.025	0.025	0.000	0.000	0.000	0.000
285	A	318	VAL	0	-0.035	-0.009	71.769	0.000	0.000	0.000	0.000	0.000	0.000
286	A	319	VAL	0	0.039	0.023	74.113	0.000	0.000	0.000	0.000	0.000	0.000
287	A	320	PHE	0	-0.013	0.010	76.580	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PHE)