FMO DATABASE

FMODB ID: 2JYLR

Calculation Name: 4JCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JCS

Chain ID: A

ChEMBL ID:

UniProt ID: Q1LBW6

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	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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3396655.848897
FMO2-HF: Nuclear repulsion	3293842.487172
FMO2-HF: Total energy	-102813.361726
FMO2-MP2: Total energy	-103113.134076

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.
-15.429	-6.36	4.472	-5.518	-8.023	-0.025

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 : -0.058 / q_NPA : -0.037

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	0	SER	0	-0.048	-0.035	2.740	-1.122	1.521	0.188	-0.994	-1.837	0.002
4	A	1	MET	0	-0.054	-0.025	4.564	-0.411	-0.275	0.000	-0.026	-0.109	0.000
5	A	2	ASP	-1	-0.888	-0.935	8.394	-0.165	-0.165	0.000	0.000	0.000	0.000
6	A	3	THR	0	-0.149	-0.113	11.193	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.025	-0.020	8.106	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.823	-0.875	3.792	-1.109	-0.558	0.017	-0.157	-0.412	0.001
9	A	6	PHE	0	-0.010	-0.015	4.782	-0.642	-0.289	-0.001	-0.066	-0.285	0.000
10	A	7	GLU	-1	-0.863	-0.920	2.229	-7.568	-3.087	4.250	-3.986	-4.745	-0.031
11	A	8	VAL	0	-0.016	-0.003	3.469	-0.793	-0.578	0.015	0.040	-0.271	0.000
12	A	9	VAL	0	0.014	0.007	5.265	-0.562	-0.562	0.000	0.000	0.000	0.000
13	A	10	ASN	0	-0.052	-0.042	7.886	0.071	0.071	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.038	-0.032	9.980	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	12	VAL	0	0.009	0.014	10.340	0.042	0.042	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.018	-0.004	7.846	0.116	0.116	0.000	0.000	0.000	0.000
17	A	14	TRP	0	-0.024	-0.013	6.508	-0.301	-0.301	0.000	0.000	0.000	0.000
18	A	15	ILE	0	0.012	0.000	6.939	0.280	0.280	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.825	0.893	4.696	1.021	1.128	-0.001	-0.001	-0.104	0.000
20	A	17	MET	0	-0.020	-0.011	8.384	0.012	0.012	0.000	0.000	0.000	0.000
21	A	18	ASN	0	-0.011	-0.009	6.620	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.831	0.895	9.788	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.076	0.027	12.937	0.040	0.040	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.007	0.000	14.857	0.028	0.028	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.914	0.950	16.901	0.147	0.147	0.000	0.000	0.000	0.000
26	A	23	HIS	0	0.026	0.018	17.958	0.025	0.025	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.037	-0.015	13.855	0.006	0.006	0.000	0.000	0.000	0.000
28	A	25	PRO	0	0.014	0.024	16.632	0.026	0.026	0.000	0.000	0.000	0.000
29	A	26	PHE	0	0.063	0.010	18.780	0.012	0.012	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.804	-0.884	18.642	0.043	0.043	0.000	0.000	0.000	0.000
31	A	28	ALA	0	-0.060	-0.055	20.239	0.024	0.024	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.839	-0.923	16.546	0.092	0.092	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.047	0.028	14.290	0.036	0.036	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.865	0.941	15.769	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.013	0.012	16.941	0.046	0.046	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.725	-0.833	11.876	0.346	0.346	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.031	-0.024	11.991	0.152	0.152	0.000	0.000	0.000	0.000
38	A	35	MET	0	-0.069	-0.033	13.868	0.052	0.052	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.003	0.002	10.544	0.021	0.021	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.018	-0.007	8.446	0.157	0.157	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.028	-0.023	10.787	0.088	0.088	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.836	-0.907	14.087	0.496	0.496	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.958	0.985	3.731	-6.576	-5.993	0.004	-0.328	-0.260	0.003
44	A	41	VAL	0	-0.044	-0.029	10.873	0.024	0.024	0.000	0.000	0.000	0.000
45	A	42	ARG	1	0.776	0.854	12.599	-0.530	-0.530	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.910	-0.939	13.434	0.586	0.586	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.903	-0.955	9.576	1.380	1.380	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.025	-0.019	13.133	0.014	0.014	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.925	-0.950	12.065	0.447	0.447	0.000	0.000	0.000	0.000
50	A	47	ILE	0	-0.064	-0.014	8.353	0.032	0.032	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.869	0.940	11.529	-0.403	-0.403	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.014	0.000	13.511	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.001	0.015	10.895	0.128	0.128	0.000	0.000	0.000	0.000
54	A	51	VAL	0	0.006	0.007	11.622	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.014	-0.002	11.797	0.058	0.058	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.008	-0.034	10.576	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.003	0.003	11.592	0.049	0.049	0.000	0.000	0.000	0.000
58	A	55	HIS	0	0.005	0.018	10.398	-0.118	-0.118	0.000	0.000	0.000	0.000
59	A	56	PRO	0	0.010	-0.007	11.675	0.071	0.071	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.030	-0.007	14.771	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	58	SER	0	-0.045	-0.030	15.914	0.020	0.020	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.025	-0.014	16.097	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.043	0.003	16.736	0.014	0.014	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.065	0.020	19.353	0.008	0.008	0.000	0.000	0.000	0.000
65	A	62	GLY	0	-0.019	0.006	22.206	0.006	0.006	0.000	0.000	0.000	0.000
66	A	63	GLY	0	0.048	0.007	23.274	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	64	ASN	0	-0.023	-0.018	23.766	0.003	0.003	0.000	0.000	0.000	0.000
68	A	65	LEU	0	0.061	0.024	25.493	0.006	0.006	0.000	0.000	0.000	0.000
69	A	66	HIS	0	0.017	0.017	27.140	0.006	0.006	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.048	0.031	26.045	0.003	0.003	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.002	-0.001	29.001	0.005	0.005	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.907	0.944	31.716	0.001	0.001	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.882	-0.941	31.644	0.006	0.006	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.056	-0.028	31.764	0.006	0.006	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.001	0.014	35.054	0.004	0.004	0.000	0.000	0.000	0.000
76	A	73	ASP	-1	-0.908	-0.944	37.550	0.019	0.019	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.047	-0.020	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.022	0.021	38.812	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.022	-0.015	38.899	0.004	0.004	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.003	0.005	38.688	0.004	0.004	0.000	0.000	0.000	0.000
81	A	78	TYR	0	0.019	0.005	31.969	0.009	0.009	0.000	0.000	0.000	0.000
82	A	79	TRP	0	0.047	0.003	31.799	0.010	0.010	0.000	0.000	0.000	0.000
83	A	80	GLN	0	0.001	0.014	34.108	0.010	0.010	0.000	0.000	0.000	0.000
84	A	81	GLN	0	0.012	0.000	31.708	0.014	0.014	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.929	0.969	27.558	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	83	ILE	0	0.045	0.017	29.068	0.009	0.009	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.922	0.955	29.405	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	85	THR	0	-0.052	-0.023	24.992	0.014	0.014	0.000	0.000	0.000	0.000
89	A	86	GLY	0	0.011	0.011	24.869	0.017	0.017	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.006	-0.024	24.884	0.012	0.012	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.923	0.974	24.672	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.064	0.035	17.121	0.004	0.004	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.005	0.000	21.592	0.017	0.017	0.000	0.000	0.000	0.000
94	A	91	HIS	0	-0.039	-0.021	23.783	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.800	-0.889	20.111	0.300	0.300	0.000	0.000	0.000	0.000
96	A	93	MET	0	-0.032	-0.009	17.271	0.046	0.046	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.032	-0.017	20.563	0.003	0.003	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.040	-0.027	23.203	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.025	0.014	15.678	0.017	0.017	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.013	-0.003	20.175	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.796	0.880	14.152	-0.658	-0.658	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.006	0.004	18.053	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.004	-0.006	16.069	0.049	0.049	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.002	-0.004	16.342	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.012	0.013	16.100	0.013	0.013	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.003	0.000	14.648	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.015	-0.012	15.992	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.700	-0.795	16.645	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.046	0.020	18.669	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	107	PRO	0	0.005	-0.004	20.544	0.015	0.015	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.027	0.024	21.301	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	PHE	0	-0.025	-0.030	22.893	0.004	0.004	0.000	0.000	0.000	0.000
113	A	110	GLY	0	-0.013	-0.008	24.978	0.004	0.004	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.048	0.015	23.606	0.006	0.006	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.047	0.028	21.384	0.017	0.017	0.000	0.000	0.000	0.000
116	A	113	PHE	0	-0.007	-0.007	22.233	0.004	0.004	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.010	0.002	25.002	0.006	0.006	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.009	0.004	17.671	0.011	0.011	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.066	-0.038	21.181	0.012	0.012	0.000	0.000	0.000	0.000
120	A	117	LEU	0	-0.024	-0.025	22.128	0.002	0.002	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.063	-0.032	21.360	0.013	0.013	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.053	-0.008	20.121	0.023	0.023	0.000	0.000	0.000	0.000
123	A	120	ASP	-1	-0.755	-0.856	20.894	0.204	0.204	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.025	-0.014	21.096	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	122	VAL	0	0.022	0.020	20.787	0.006	0.006	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.006	0.004	18.229	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	124	ALA	0	0.009	0.002	20.090	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	125	SER	0	0.045	0.000	20.266	0.003	0.003	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.013	-0.007	22.236	0.010	0.010	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.840	0.913	18.044	0.169	0.169	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.064	-0.003	22.256	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.863	0.927	23.434	0.047	0.047	0.000	0.000	0.000	0.000
133	A	130	PHE	0	0.042	0.025	23.353	0.001	0.001	0.000	0.000	0.000	0.000
134	A	131	SER	0	0.002	0.011	27.202	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	132	MET	0	0.002	0.004	28.730	0.005	0.005	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.031	0.000	30.926	0.000	0.000	0.000	0.000	0.000	0.000
137	A	134	TYR	0	-0.014	-0.019	28.613	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.055	0.036	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.852	0.909	32.487	0.004	0.004	0.000	0.000	0.000	0.000
140	A	137	LEU	0	-0.047	-0.021	31.237	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.001	0.015	35.979	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.053	-0.017	33.598	0.003	0.003	0.000	0.000	0.000	0.000
143	A	140	VAL	0	-0.004	-0.008	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	PRO	0	-0.010	-0.029	32.709	0.002	0.002	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.845	-0.915	29.106	0.074	0.074	0.000	0.000	0.000	0.000
146	A	143	LEU	0	-0.012	-0.010	24.585	0.002	0.002	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.067	0.034	27.307	0.006	0.006	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.039	0.027	29.809	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.032	-0.031	30.874	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	147	TYR	0	-0.087	-0.060	29.982	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.057	0.025	26.672	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.027	0.022	30.886	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	150	PRO	0	-0.048	-0.036	32.602	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	151	ARG	1	0.786	0.877	32.617	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.020	0.040	30.773	0.001	0.001	0.000	0.000	0.000	0.000
156	A	153	VAL	0	-0.016	-0.011	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.041	0.026	35.369	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	155	LEU	0	-0.002	-0.020	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	156	GLN	0	0.019	-0.011	40.345	0.001	0.001	0.000	0.000	0.000	0.000
160	A	157	ARG	1	1.019	1.014	37.012	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.064	0.043	35.986	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.930	0.959	36.996	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.822	-0.872	38.137	0.011	0.011	0.000	0.000	0.000	0.000
164	A	161	LEU	0	0.042	0.046	33.103	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	162	MET	0	-0.059	-0.030	33.553	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	163	PHE	0	-0.045	-0.023	36.478	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	164	SER	0	-0.012	-0.021	37.743	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.073	-0.017	34.606	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	166	ARG	1	0.750	0.831	34.035	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.929	-0.972	29.480	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	168	LEU	0	-0.036	-0.010	29.996	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.835	-0.923	28.754	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.040	0.006	25.831	0.007	0.007	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.867	-0.918	27.480	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	172	GLU	-1	-0.787	-0.887	30.621	0.007	0.007	0.000	0.000	0.000	0.000
176	A	173	ALA	0	-0.006	-0.011	27.946	0.006	0.006	0.000	0.000	0.000	0.000
177	A	174	HIS	0	-0.087	-0.041	28.353	0.002	0.002	0.000	0.000	0.000	0.000
178	A	175	ARG	1	0.863	0.926	29.793	0.008	0.008	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.103	-0.056	32.479	0.003	0.003	0.000	0.000	0.000	0.000
180	A	177	GLY	0	0.010	0.018	30.874	0.005	0.005	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.039	-0.008	27.613	0.007	0.007	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.024	-0.005	24.356	0.006	0.006	0.000	0.000	0.000	0.000
183	A	180	MET	0	0.006	0.013	24.569	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.780	-0.867	23.511	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.016	0.010	23.972	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	183	HIS	0	-0.063	-0.054	21.133	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.845	-0.930	22.351	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	185	SER	0	-0.002	-0.040	18.852	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.940	-0.974	17.539	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.039	-0.019	17.747	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.027	-0.005	16.765	0.005	0.005	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.792	-0.881	9.234	-0.598	-0.598	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.019	0.002	14.136	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	191	ARG	1	0.776	0.866	15.721	0.045	0.045	0.000	0.000	0.000	0.000
195	A	192	ALA	0	0.022	-0.004	14.476	0.029	0.029	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.849	0.917	9.620	0.432	0.432	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.861	-0.926	14.533	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.036	-0.017	17.981	0.025	0.025	0.000	0.000	0.000	0.000
199	A	196	ALA	0	0.040	0.033	14.542	0.026	0.026	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.826	-0.920	12.798	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.104	-0.062	16.430	0.013	0.013	0.000	0.000	0.000	0.000
202	A	199	LEU	0	0.012	-0.007	18.935	0.007	0.007	0.000	0.000	0.000	0.000
203	A	200	VAL	0	0.012	0.033	14.710	0.024	0.024	0.000	0.000	0.000	0.000
204	A	201	GLN	0	-0.036	-0.019	17.646	0.014	0.014	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.056	-0.017	20.980	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.015	-0.002	21.526	0.022	0.022	0.000	0.000	0.000	0.000
207	A	204	PRO	0	0.050	0.020	19.607	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	205	THR	0	0.018	0.014	21.788	0.009	0.009	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.037	0.017	25.156	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.013	0.008	20.594	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	208	ALA	0	0.021	0.019	22.705	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	209	LEU	0	-0.016	-0.015	24.244	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.033	-0.025	27.293	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.843	0.929	20.323	-0.273	-0.273	0.000	0.000	0.000	0.000
215	A	212	ALA	0	-0.003	0.001	26.331	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.012	0.002	27.949	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.013	-0.019	28.503	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	215	ASN	0	-0.058	-0.032	25.064	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.007	0.012	29.561	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	217	SER	0	0.034	0.011	32.873	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	218	LEU	0	-0.072	-0.047	34.430	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	219	ASP	-1	-0.824	-0.866	33.982	0.090	0.090	0.000	0.000	0.000	0.000
223	A	220	SER	0	-0.028	-0.005	37.263	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.837	-0.897	39.191	0.065	0.065	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.929	-0.965	41.482	0.057	0.057	0.000	0.000	0.000	0.000
226	A	223	GLN	0	0.025	0.013	42.686	0.004	0.004	0.000	0.000	0.000	0.000
227	A	224	THR	0	-0.043	-0.044	38.676	0.004	0.004	0.000	0.000	0.000	0.000
228	A	225	MET	0	-0.006	0.009	34.618	0.007	0.007	0.000	0.000	0.000	0.000
229	A	226	PHE	0	0.010	0.003	38.442	0.003	0.003	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.031	-0.020	40.484	0.001	0.001	0.000	0.000	0.000	0.000
231	A	228	LEU	0	-0.019	-0.005	33.039	0.004	0.004	0.000	0.000	0.000	0.000
232	A	229	GLU	-1	-0.942	-0.958	35.563	0.087	0.087	0.000	0.000	0.000	0.000
233	A	230	ALA	0	0.003	0.001	36.448	0.003	0.003	0.000	0.000	0.000	0.000
234	A	231	ALA	0	-0.022	-0.014	35.779	0.002	0.002	0.000	0.000	0.000	0.000
235	A	232	SER	0	-0.018	-0.022	32.030	0.010	0.010	0.000	0.000	0.000	0.000
236	A	233	GLN	0	0.013	-0.001	32.528	0.011	0.011	0.000	0.000	0.000	0.000
237	A	234	ALA	0	-0.014	-0.001	34.522	0.001	0.001	0.000	0.000	0.000	0.000
238	A	235	ALA	0	0.000	0.001	30.717	0.002	0.002	0.000	0.000	0.000	0.000
239	A	236	ALA	0	0.014	0.001	29.898	0.007	0.007	0.000	0.000	0.000	0.000
240	A	237	PHE	0	-0.040	-0.022	30.838	0.002	0.002	0.000	0.000	0.000	0.000
241	A	238	SER	0	-0.069	-0.008	31.902	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	239	THR	0	-0.048	-0.032	27.157	0.012	0.012	0.000	0.000	0.000	0.000
243	A	240	LYS	1	0.954	0.974	22.217	-0.205	-0.205	0.000	0.000	0.000	0.000
244	A	241	GLU	-1	-0.876	-0.968	23.703	0.180	0.180	0.000	0.000	0.000	0.000
245	A	242	PRO	0	0.032	0.029	27.873	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	243	ARG	1	0.915	0.949	31.419	-0.088	-0.088	0.000	0.000	0.000	0.000
247	A	244	ALA	0	0.007	0.006	28.442	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	245	ALA	0	-0.007	-0.011	29.581	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	246	ILE	0	0.005	-0.002	31.055	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	247	GLU	-1	-0.836	-0.911	33.739	0.062	0.062	0.000	0.000	0.000	0.000
251	A	248	ALA	0	-0.012	0.012	31.526	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	249	LEU	0	0.020	0.007	33.631	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.030	-0.009	35.800	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	251	SER	0	-0.064	-0.025	36.164	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	252	LYS	1	0.878	0.933	38.061	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	253	GLN	0	-0.038	-0.013	32.939	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	254	PRO	0	-0.015	-0.020	30.154	0.003	0.003	0.000	0.000	0.000	0.000
258	A	255	PRO	0	0.030	0.028	29.430	0.002	0.002	0.000	0.000	0.000	0.000
259	A	256	PRO	0	0.013	-0.009	24.512	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	257	PHE	0	0.022	0.019	23.281	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	258	ARG	1	0.896	0.942	25.689	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	259	GLY	0	0.034	0.035	26.447	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	260	PHE	0	0.011	-0.003	23.169	0.000	0.000	0.000	0.000	0.000	0.000
264	A	261	PRO	0	0.032	0.019	21.246	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	262	ARG	1	0.945	0.977	24.564	0.013	0.013	0.000	0.000	0.000	0.000
266	A	263	ARG	1	0.917	0.960	24.937	0.027	0.027	0.000	0.000	0.000	0.000
267	A	264	SER	0	0.003	0.009	24.187	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:-2:PHE)