FMO DATABASE

FMODB ID: 727KK

Calculation Name: 5ECJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ECJ

Chain ID: A

ChEMBL ID:

UniProt ID: O70374

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3669517.52033
FMO2-HF: Nuclear repulsion	3563632.609478
FMO2-HF: Total energy	-105884.910852
FMO2-MP2: Total energy	-106192.254665

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:2:PHE)

Summations of interaction energy for fragment #1(A:2: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.
-22.97	-10.209	11.184	-6.803	-17.139	-0.044

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.038

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	4	PHE	0	0.031	0.024	2.747	-3.996	0.434	4.273	-2.440	-6.263	-0.009
4	A	5	THR	0	-0.031	-0.035	5.063	-0.244	-0.231	-0.001	-0.001	-0.011	0.000
5	A	6	GLU	-1	-0.807	-0.921	8.623	-0.755	-0.755	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.858	-0.910	11.095	-0.514	-0.514	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.837	-0.915	7.755	-0.797	-0.797	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.012	0.008	8.417	0.138	0.138	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.019	-0.023	9.978	0.140	0.140	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.031	-0.012	12.779	0.071	0.071	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.014	0.011	10.380	0.053	0.053	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.039	-0.020	12.501	0.055	0.055	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.021	-0.035	15.011	0.041	0.041	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.027	0.009	16.781	0.019	0.019	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.002	0.006	18.318	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.004	-0.001	17.990	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.010	-0.008	21.388	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.033	0.017	24.724	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.054	-0.038	26.993	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.905	-0.957	29.890	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.030	-0.009	30.458	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.058	-0.028	29.645	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.008	0.002	24.724	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.845	-0.907	22.412	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.015	-0.007	21.476	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.024	0.005	15.136	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.018	-0.012	16.820	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.044	0.036	14.076	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.050	-0.042	14.637	0.046	0.046	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.042	-0.028	16.225	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.053	0.054	12.199	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.100	-0.055	10.141	0.024	0.024	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.021	-0.006	36.098	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	54	LEU	0	0.037	0.018	31.743	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	55	GLN	0	-0.027	-0.013	35.350	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.005	0.007	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.025	0.005	36.931	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.884	-0.958	39.239	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.010	0.017	40.247	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.035	-0.012	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	61	CYS	0	-0.037	-0.012	34.257	0.003	0.003	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.032	-0.019	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	63	MET	0	0.008	0.009	28.575	0.002	0.002	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.055	-0.035	24.938	0.002	0.002	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.012	0.010	21.571	0.000	0.000	0.000	0.000	0.000	0.000
46	A	66	SER	0	-0.020	-0.022	21.163	0.016	0.016	0.000	0.000	0.000	0.000
47	A	67	PHE	0	0.021	0.002	12.508	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	68	GLY	0	0.004	-0.003	15.175	0.025	0.025	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.923	-0.961	16.216	0.176	0.176	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.034	-0.002	15.563	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	71	PRO	0	-0.057	-0.016	18.690	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	72	HIS	0	-0.002	-0.002	19.370	0.022	0.022	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.001	-0.018	21.398	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.094	0.059	23.786	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	75	VAL	0	-0.064	-0.023	26.172	0.003	0.003	0.000	0.000	0.000	0.000
56	A	76	PHE	0	0.037	0.010	26.902	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.007	0.027	31.709	0.004	0.004	0.000	0.000	0.000	0.000
58	A	78	SER	0	-0.025	-0.037	35.099	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.888	-0.925	37.427	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	80	PHE	0	-0.024	-0.042	39.634	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.001	0.007	35.897	0.003	0.003	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.050	0.038	39.050	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.877	0.934	37.703	0.067	0.067	0.000	0.000	0.000	0.000
64	A	84	GLY	0	-0.021	-0.010	39.329	0.002	0.002	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.005	0.010	39.747	0.003	0.003	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.825	0.880	37.817	0.036	0.036	0.000	0.000	0.000	0.000
67	A	87	PHE	0	0.031	0.015	35.531	0.004	0.004	0.000	0.000	0.000	0.000
68	A	88	GLY	0	0.011	-0.002	36.135	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.047	-0.012	36.621	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	PHE	0	0.022	-0.013	27.358	0.003	0.003	0.000	0.000	0.000	0.000
71	A	91	ARG	1	0.915	0.957	32.267	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.041	0.000	30.230	0.003	0.003	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.806	0.902	26.109	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	94	VAL	0	0.035	0.020	30.389	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.039	-0.013	25.726	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	ASN	0	0.080	0.040	29.229	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	97	ALA	0	0.051	0.008	27.334	0.004	0.004	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.033	-0.018	26.244	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.842	-0.903	26.158	0.044	0.044	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.003	0.012	21.020	0.015	0.015	0.000	0.000	0.000	0.000
81	A	101	LYS	1	0.861	0.917	18.906	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	102	ALA	0	0.066	0.013	16.129	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	103	HIS	0	-0.020	-0.007	10.356	0.065	0.065	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.902	0.956	12.232	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.694	-0.821	13.765	0.033	0.033	0.000	0.000	0.000	0.000
86	A	106	ASN	0	-0.014	-0.002	15.311	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.009	-0.042	16.822	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.840	0.913	19.170	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	109	MET	0	-0.050	-0.002	22.536	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	110	TRP	0	0.005	-0.007	24.437	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.716	-0.823	23.443	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	112	ILE	0	-0.045	-0.016	27.709	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.019	-0.031	28.756	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.874	-0.934	33.421	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	115	ASP	-1	-0.894	-0.935	36.605	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	116	GLY	0	-0.007	0.007	36.006	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	117	HIS	0	-0.027	-0.042	32.928	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.046	-0.017	26.805	0.003	0.003	0.000	0.000	0.000	0.000
99	A	119	SER	0	0.001	-0.004	31.022	0.002	0.002	0.000	0.000	0.000	0.000
100	A	120	HIS	0	-0.048	-0.018	30.207	0.003	0.003	0.000	0.000	0.000	0.000
101	A	121	PHE	0	0.016	0.008	24.028	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.017	0.006	28.494	0.005	0.005	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.825	-0.936	24.871	0.050	0.050	0.000	0.000	0.000	0.000
104	A	124	GLY	0	0.062	0.039	26.530	0.003	0.003	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.931	0.977	21.255	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	126	GLY	0	0.012	0.003	25.407	0.003	0.003	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.049	-0.028	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	128	GLY	0	0.010	0.016	30.424	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	129	ASN	0	-0.001	-0.020	32.195	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	130	TRP	0	0.106	0.033	31.022	0.002	0.002	0.000	0.000	0.000	0.000
111	A	131	MET	0	-0.013	0.021	30.291	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	SER	0	-0.023	-0.016	27.306	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	133	TYR	0	-0.051	-0.027	25.915	0.011	0.011	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.042	-0.002	25.775	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	ASN	0	-0.012	-0.005	22.081	0.015	0.015	0.000	0.000	0.000	0.000
116	A	136	CYM	-1	-0.840	-0.779	20.501	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	137	ALA	0	-0.021	-0.001	21.982	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.812	0.881	16.839	0.108	0.108	0.000	0.000	0.000	0.000
119	A	139	PHE	0	0.057	0.032	19.863	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.010	-0.020	22.186	0.021	0.021	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.899	0.957	25.002	0.142	0.142	0.000	0.000	0.000	0.000
122	A	142	GLU	-1	-0.699	-0.798	21.593	-0.101	-0.101	0.000	0.000	0.000	0.000
123	A	143	GLN	0	-0.015	0.000	25.897	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.020	-0.020	27.665	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	LEU	0	0.050	0.030	30.235	0.005	0.005	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.039	-0.019	30.135	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	147	ALA	0	0.032	0.016	28.859	0.007	0.007	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.012	-0.017	30.801	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	149	GLN	0	0.007	-0.003	31.402	0.007	0.007	0.000	0.000	0.000	0.000
130	A	150	HIS	0	0.016	0.004	34.875	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	151	GLN	0	0.021	0.005	38.612	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.090	0.060	37.034	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.063	-0.040	35.206	0.003	0.003	0.000	0.000	0.000	0.000
134	A	154	ILE	0	0.004	0.007	30.247	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	155	PHE	0	0.010	0.002	33.572	0.006	0.006	0.000	0.000	0.000	0.000
136	A	156	TYR	0	-0.019	-0.021	28.481	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.810	-0.881	33.581	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	158	SER	0	0.032	0.006	34.625	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	159	CYS	0	-0.049	-0.003	31.822	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.801	0.879	29.143	0.081	0.081	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.796	-0.894	35.796	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	162	ILE	0	-0.059	-0.025	33.566	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	163	GLN	0	0.026	0.001	35.621	0.003	0.003	0.000	0.000	0.000	0.000
144	A	164	ARG	1	0.971	0.966	35.553	0.013	0.013	0.000	0.000	0.000	0.000
145	A	165	ASN	0	-0.019	-0.011	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	166	GLN	0	0.016	0.020	30.961	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.763	-0.867	24.914	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.045	-0.017	29.108	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	169	LEU	0	0.017	0.008	24.131	0.004	0.004	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.003	-0.001	26.204	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	171	TRP	0	-0.007	-0.012	20.433	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.040	-0.046	22.931	0.004	0.004	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.076	0.048	27.666	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.042	-0.030	30.968	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	175	GLY	0	0.037	0.022	32.947	0.006	0.006	0.000	0.000	0.000	0.000
156	A	176	TYR	0	0.011	0.020	28.716	0.004	0.004	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.935	-0.975	29.743	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.797	0.873	25.982	0.112	0.112	0.000	0.000	0.000	0.000
159	A	179	PHE	0	0.005	0.002	21.931	0.002	0.002	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.023	0.011	19.918	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	GLY	0	0.071	0.042	21.205	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	182	VAL	0	-0.010	0.001	18.947	0.022	0.022	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.043	-0.026	21.959	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	MET	0	-0.056	-0.019	24.034	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	185	ASN	0	0.040	0.009	26.441	0.009	0.009	0.000	0.000	0.000	0.000
166	A	186	LEU	0	0.011	0.010	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	187	ARG	1	0.901	0.940	32.719	0.080	0.080	0.000	0.000	0.000	0.000
168	A	188	VAL	0	0.079	0.051	34.477	0.003	0.003	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.063	-0.029	37.989	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.763	-0.872	41.237	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	191	GLY	0	-0.087	-0.050	43.410	0.003	0.003	0.000	0.000	0.000	0.000
172	A	192	SER	0	0.006	-0.006	45.045	0.002	0.002	0.000	0.000	0.000	0.000
173	A	193	SER	0	-0.018	0.003	43.378	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	GLY	0	-0.001	0.006	42.363	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	SER	0	-0.090	-0.046	39.117	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.028	-0.015	34.946	0.002	0.002	0.000	0.000	0.000	0.000
177	A	197	GLY	0	0.001	-0.002	34.052	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	198	SER	0	-0.022	-0.013	29.196	0.000	0.000	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.025	0.008	24.445	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	200	PRO	0	0.007	0.014	23.812	0.009	0.009	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.025	0.005	22.258	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.021	-0.019	16.406	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	203	CYS	0	-0.047	-0.006	17.620	0.003	0.003	0.000	0.000	0.000	0.000
184	A	204	GLY	0	0.021	0.007	18.906	0.005	0.005	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.026	-0.009	19.761	0.018	0.018	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.808	0.836	19.002	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	207	GLN	0	0.048	0.017	15.201	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	208	LEU	0	0.009	0.014	11.266	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	209	SER	0	0.048	-0.053	14.308	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.783	0.881	17.367	0.046	0.046	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.021	0.009	10.252	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.792	0.880	13.514	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	213	ARG	1	0.888	0.936	15.789	0.114	0.114	0.000	0.000	0.000	0.000
194	A	214	PHE	0	-0.056	-0.010	15.166	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	215	LEU	0	0.027	0.008	11.425	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.009	-0.018	15.922	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.079	-0.055	18.255	0.015	0.015	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.011	-0.008	15.760	0.011	0.011	0.000	0.000	0.000	0.000
199	A	219	GLN	0	-0.032	-0.024	16.669	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	220	GLN	0	-0.097	-0.057	18.900	0.009	0.009	0.000	0.000	0.000	0.000
201	A	221	PHE	0	0.005	-0.005	22.519	0.012	0.012	0.000	0.000	0.000	0.000
202	A	222	GLY	0	0.032	0.011	21.363	0.011	0.011	0.000	0.000	0.000	0.000
203	A	223	ASN	0	-0.015	-0.030	21.355	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.904	-0.931	23.773	-0.205	-0.205	0.000	0.000	0.000	0.000
205	A	225	ILE	0	-0.059	-0.008	25.024	0.018	0.018	0.000	0.000	0.000	0.000
206	A	226	SER	0	0.020	-0.006	26.081	0.015	0.015	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.017	0.010	24.807	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.832	-0.899	23.124	-0.359	-0.359	0.000	0.000	0.000	0.000
209	A	229	ILE	0	0.014	0.021	21.919	-0.038	-0.038	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.036	0.020	20.527	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	231	GLU	-1	-0.833	-0.893	17.187	-0.595	-0.595	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.805	0.893	17.206	0.291	0.291	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.028	-0.016	16.153	-0.086	-0.086	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.864	0.933	14.158	0.434	0.434	0.000	0.000	0.000	0.000
215	A	235	THR	0	-0.028	-0.026	12.639	-0.152	-0.152	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.018	0.006	11.370	-0.233	-0.233	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.006	-0.016	10.866	-0.184	-0.184	0.000	0.000	0.000	0.000
218	A	238	LEU	0	0.013	0.012	6.973	-0.205	-0.205	0.000	0.000	0.000	0.000
219	A	239	ALA	0	-0.004	-0.001	6.688	-0.694	-0.694	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.014	-0.002	6.494	-0.607	-0.607	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.022	-0.013	4.854	-0.449	-0.449	0.000	0.000	0.000	0.000
222	A	242	ASN	0	0.016	0.004	2.210	-2.793	-1.581	2.498	-1.551	-2.158	-0.006
223	A	243	SER	0	-0.104	-0.055	2.550	-7.449	-4.930	1.864	-1.143	-3.239	-0.033
224	A	244	THR	0	-0.025	-0.011	4.561	0.720	0.848	-0.001	-0.011	-0.115	0.000
225	A	245	VAL	0	-0.009	0.014	6.452	0.704	0.704	0.000	0.000	0.000	0.000
226	A	246	THR	0	-0.032	-0.042	8.246	-0.229	-0.229	0.000	0.000	0.000	0.000
227	A	247	ILE	0	0.008	-0.004	8.938	0.091	0.091	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.774	-0.889	11.538	-0.538	-0.538	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.838	-0.885	12.317	-0.983	-0.983	0.000	0.000	0.000	0.000
230	A	250	PHE	0	0.023	0.005	11.703	0.084	0.084	0.000	0.000	0.000	0.000
231	A	251	HIS	0	-0.037	-0.018	13.779	0.067	0.067	0.000	0.000	0.000	0.000
232	A	252	CYS	0	-0.056	-0.032	16.675	0.063	0.063	0.000	0.000	0.000	0.000
233	A	253	LYS	1	0.860	0.912	15.684	0.559	0.559	0.000	0.000	0.000	0.000
234	A	254	LEU	0	0.027	0.015	15.912	0.033	0.033	0.000	0.000	0.000	0.000
235	A	255	GLN	0	0.029	0.005	18.286	0.065	0.065	0.000	0.000	0.000	0.000
236	A	256	GLU	-1	-0.827	-0.893	20.787	-0.417	-0.417	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.066	-0.021	19.619	0.025	0.025	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.007	-0.014	21.595	0.014	0.014	0.000	0.000	0.000	0.000
239	A	259	ASN	0	-0.045	-0.009	23.488	0.024	0.024	0.000	0.000	0.000	0.000
240	A	260	PHE	0	0.022	0.010	24.293	0.030	0.030	0.000	0.000	0.000	0.000
241	A	261	PRO	0	-0.010	0.007	23.746	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	262	LEU	0	-0.007	-0.015	18.874	0.010	0.010	0.000	0.000	0.000	0.000
243	A	263	ARG	1	0.927	0.969	22.314	0.188	0.188	0.000	0.000	0.000	0.000
244	A	264	PRO	0	0.066	0.018	21.512	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	265	PHE	0	0.009	-0.004	19.181	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	266	VAL	0	0.025	0.011	16.231	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	267	ILE	0	0.055	0.042	15.398	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	268	PRO	0	-0.002	-0.004	14.351	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	269	PHE	0	-0.023	-0.011	14.600	0.021	0.021	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.038	0.014	11.172	0.034	0.034	0.000	0.000	0.000	0.000
251	A	271	LYS	1	0.809	0.884	10.100	0.504	0.504	0.000	0.000	0.000	0.000
252	A	272	ALA	0	-0.036	-0.013	10.534	0.045	0.045	0.000	0.000	0.000	0.000
253	A	273	ASN	0	0.008	-0.024	11.156	0.110	0.110	0.000	0.000	0.000	0.000
254	A	274	LEU	0	0.040	0.023	6.044	0.169	0.169	0.000	0.000	0.000	0.000
255	A	275	PRO	0	-0.004	-0.007	4.990	0.232	0.232	0.000	0.000	0.000	0.000
256	A	276	LEU	0	-0.046	-0.005	5.954	0.431	0.431	0.000	0.000	0.000	0.000
257	A	277	LEU	0	0.064	0.026	8.022	0.159	0.159	0.000	0.000	0.000	0.000
258	A	278	GLN	0	-0.016	-0.011	2.982	-3.144	-0.263	1.916	-1.334	-3.463	0.004
259	A	279	ARG	1	0.863	0.929	4.335	-0.767	-0.256	0.004	-0.062	-0.453	0.000
260	A	280	GLU	-1	-0.788	-0.895	5.667	-0.089	-0.089	0.000	0.000	0.000	0.000
261	A	281	LEU	0	0.002	-0.003	5.507	-0.073	-0.073	0.000	0.000	0.000	0.000
262	A	282	LEU	0	-0.002	0.008	2.417	-1.389	-0.366	0.632	-0.260	-1.395	0.000
263	A	283	HIS	0	-0.041	0.003	5.197	-0.118	-0.074	-0.001	-0.001	-0.042	0.000
264	A	284	CYS	0	-0.014	-0.010	8.576	-0.102	-0.102	0.000	0.000	0.000	0.000
265	A	285	ALA	0	0.022	0.011	10.660	0.025	0.025	0.000	0.000	0.000	0.000
266	A	286	ARG	1	0.967	0.977	12.915	-0.315	-0.315	0.000	0.000	0.000	0.000
267	A	287	ALA	0	-0.010	-0.003	14.573	0.011	0.011	0.000	0.000	0.000	0.000
268	A	288	ALA	0	-0.025	-0.002	18.149	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)