FMO DATABASE

FMODB ID: R98Q8

Calculation Name: 1F89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F89

Chain ID: A

ChEMBL ID:

UniProt ID: P49954

Base Structure: X-ray

Registration Date: 2023-06-22

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3868459.565524
FMO2-HF: Nuclear repulsion	3762054.943739
FMO2-HF: Total energy	-106404.621785
FMO2-MP2: Total energy	-106715.701222

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-5.817	-0.97300000000001	7.09	-5.006	-6.929	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.010

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	SER	0	-0.052	-0.011	3.850	2.086	3.347	-0.015	-0.649	-0.598	0.001
4	A	5	LYS	1	0.889	0.963	3.166	-0.761	-0.178	0.067	-0.188	-0.461	0.001
5	A	6	ILE	0	0.003	0.003	5.249	0.242	0.242	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.007	-0.009	6.123	0.266	0.266	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.018	-0.021	6.337	-0.507	-0.507	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.004	-0.014	8.219	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.888	0.926	7.624	1.291	1.291	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.044	-0.007	9.768	0.245	0.245	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.894	0.955	13.040	0.513	0.513	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.024	-0.022	15.658	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.038	0.013	18.286	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.044	-0.018	20.709	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.049	0.015	24.006	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.011	0.013	27.772	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.007	-0.011	29.977	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.026	-0.023	33.068	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.033	-0.010	36.002	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.058	-0.037	37.539	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.010	0.003	39.586	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.053	0.009	43.032	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.811	-0.878	45.106	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.853	0.906	40.004	0.090	0.090	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.014	-0.006	40.803	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.016	0.012	41.253	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.091	-0.044	38.457	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.026	-0.009	36.022	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.055	0.021	36.471	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.826	0.892	36.481	0.108	0.108	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.031	0.001	32.759	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.010	0.009	32.322	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.021	-0.016	32.984	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.032	-0.034	30.928	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.018	0.011	27.758	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.845	-0.915	28.481	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.908	0.963	30.196	0.137	0.137	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.036	0.022	25.105	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.044	-0.010	23.305	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.909	0.963	26.579	0.175	0.175	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.890	-0.927	26.314	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.029	-0.019	19.398	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.026	0.025	22.813	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.865	-0.916	18.208	-0.472	-0.472	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.015	-0.022	18.455	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.853	0.930	15.892	0.570	0.570	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.020	-0.002	16.640	0.018	0.018	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.012	0.010	19.744	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.013	-0.006	21.696	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.047	0.029	24.550	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.024	-0.011	27.920	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.691	-0.853	30.066	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.039	-0.009	31.874	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.033	0.030	32.676	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.034	0.019	35.043	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.006	-0.012	37.545	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.046	0.026	39.535	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.085	-0.054	34.499	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.021	-0.040	40.040	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.005	0.008	42.520	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.792	-0.865	44.187	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.054	-0.041	44.421	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.027	0.002	37.416	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.859	0.901	42.867	0.062	0.062	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.921	0.979	45.548	0.071	0.071	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.008	-0.029	42.204	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.044	-0.020	41.141	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.830	-0.905	42.223	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.093	-0.045	38.299	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.042	0.025	38.659	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.030	-0.001	33.814	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.014	0.019	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.955	0.983	35.316	0.078	0.078	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.869	-0.944	36.765	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.011	-0.013	36.477	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.074	0.042	37.789	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.047	0.015	38.176	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.041	0.008	35.835	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.025	-0.004	33.296	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.043	0.020	33.692	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.015	0.012	34.865	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.006	-0.006	30.340	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.037	-0.024	30.378	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.001	-0.029	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.016	-0.007	30.531	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.054	-0.021	26.499	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.035	0.009	27.231	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.819	0.927	28.956	0.152	0.152	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.020	-0.020	26.432	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.870	0.927	20.820	0.302	0.302	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.009	-0.001	22.057	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.002	0.010	18.021	0.021	0.021	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.008	-0.006	22.008	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.025	0.009	21.957	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.031	-0.003	24.849	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.022	-0.027	27.503	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.040	-0.022	28.982	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.024	0.001	31.413	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.039	0.017	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.839	-0.883	35.498	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.070	0.031	38.409	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.806	-0.891	39.554	-0.081	-0.081	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.021	-0.014	41.049	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.918	0.965	40.820	0.072	0.072	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.046	-0.050	42.299	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.805	-0.858	44.905	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.950	0.979	41.477	0.064	0.064	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.015	0.020	41.313	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.036	-0.031	36.176	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.005	-0.002	33.447	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.028	-0.030	31.701	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.034	0.007	26.859	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.025	0.017	28.530	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.006	0.000	22.299	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.026	0.020	25.546	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.039	-0.054	22.504	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.704	-0.822	19.514	-0.378	-0.378	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.850	-0.891	23.898	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.022	0.020	26.938	0.016	0.016	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.865	0.943	26.737	0.177	0.177	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.015	0.001	26.877	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.064	-0.027	21.711	0.012	0.012	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.848	-0.933	24.161	-0.175	-0.175	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.749	0.851	26.378	0.113	0.113	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.009	0.033	26.330	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.842	0.916	28.377	0.099	0.099	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.876	0.922	30.784	0.115	0.115	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.058	0.001	29.052	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.805	0.895	29.044	0.116	0.116	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.038	0.027	33.261	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	142	PHE	0	0.033	0.020	44.335	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	HIS	0	0.001	-0.022	44.589	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.889	-0.959	40.146	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.127	-0.064	40.357	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.838	-0.904	42.012	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	147	THR	0	-0.058	-0.027	43.103	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.061	-0.034	37.977	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.020	0.009	39.582	0.004	0.004	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.020	0.000	35.546	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.006	-0.013	32.621	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.834	-0.925	32.370	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.828	0.909	28.321	0.102	0.102	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.004	0.000	23.282	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	155	THR	0	0.057	0.010	23.570	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.037	-0.032	17.993	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	157	ILE	0	0.028	0.039	19.748	0.010	0.010	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.809	-0.909	16.272	-0.370	-0.370	0.000	0.000	0.000	0.000
148	A	159	THR	0	-0.023	-0.036	15.229	0.016	0.016	0.000	0.000	0.000	0.000
149	A	160	LYS	1	0.865	0.940	15.085	0.385	0.385	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.063	-0.048	12.371	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.043	0.032	10.785	-0.197	-0.197	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.872	0.928	12.148	0.376	0.376	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.015	-0.007	13.602	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.037	0.000	16.236	0.047	0.047	0.000	0.000	0.000	0.000
155	A	166	VAL	0	-0.046	-0.021	19.187	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.013	0.014	22.577	0.016	0.016	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.060	-0.039	25.597	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	169	CYS	0	-0.001	-0.013	28.653	0.013	0.013	0.000	0.000	0.000	0.000
159	A	170	TYR	0	0.032	0.019	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.692	-0.834	27.174	-0.130	-0.130	0.000	0.000	0.000	0.000
161	A	172	MET	0	-0.040	-0.005	25.004	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.840	0.911	25.883	0.097	0.097	0.000	0.000	0.000	0.000
163	A	174	PHE	0	0.000	0.013	27.736	0.009	0.009	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.024	0.018	23.667	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.843	-0.940	22.804	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.018	-0.003	23.224	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.040	0.022	19.498	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	179	MET	0	-0.057	-0.023	18.537	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.002	-0.012	18.748	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.038	-0.012	18.586	0.006	0.006	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.025	0.014	14.545	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.866	0.927	13.955	0.108	0.108	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.837	0.921	15.886	0.218	0.218	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.016	0.000	11.902	0.010	0.010	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.023	-0.001	11.971	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	187	PHE	0	0.012	-0.001	9.485	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.018	-0.016	10.881	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.049	0.018	14.314	0.043	0.043	0.000	0.000	0.000	0.000
179	A	190	ILE	0	0.009	-0.002	18.048	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.056	0.018	20.804	0.018	0.018	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.028	0.041	24.424	0.003	0.003	0.000	0.000	0.000	0.000
182	A	193	SER	0	-0.081	-0.069	26.817	0.012	0.012	0.000	0.000	0.000	0.000
183	A	194	ALA	0	0.066	0.051	29.484	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	195	PHE	0	-0.014	0.004	30.260	0.009	0.009	0.000	0.000	0.000	0.000
185	A	196	ASN	0	0.065	0.025	33.252	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.020	-0.008	35.568	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	198	VAL	0	0.021	0.035	37.755	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.012	-0.002	34.046	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	GLY	0	-0.001	-0.002	32.083	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	201	PRO	0	-0.023	-0.022	31.503	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.001	0.023	32.290	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	HIS	0	0.049	0.018	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	204	TRP	0	-0.003	-0.006	26.632	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	205	HIS	1	0.852	0.889	25.150	0.128	0.128	0.000	0.000	0.000	0.000
195	A	206	LEU	0	-0.006	0.016	24.638	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.010	-0.004	24.167	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.034	0.019	21.443	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.898	0.938	19.653	0.108	0.108	0.000	0.000	0.000	0.000
199	A	210	SER	0	-0.014	-0.007	19.500	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.843	0.921	19.866	0.132	0.132	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.011	0.017	15.858	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.024	0.011	15.338	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.853	-0.927	16.610	-0.123	-0.123	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.084	-0.063	15.534	0.052	0.052	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.024	0.000	11.167	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.025	0.001	10.831	-0.144	-0.144	0.000	0.000	0.000	0.000
207	A	218	TYR	0	0.036	0.021	9.089	0.029	0.029	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.048	-0.016	13.851	0.033	0.033	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.013	0.000	15.819	0.004	0.004	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.017	-0.001	20.110	0.016	0.016	0.000	0.000	0.000	0.000
211	A	222	CYS	0	0.015	0.014	23.914	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	223	SER	0	0.024	0.006	26.459	0.013	0.013	0.000	0.000	0.000	0.000
213	A	224	PRO	0	-0.002	-0.004	30.018	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.036	0.029	33.035	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.760	0.875	34.490	0.105	0.105	0.000	0.000	0.000	0.000
216	A	227	ASN	0	-0.020	-0.018	37.108	0.009	0.009	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.014	0.001	40.141	0.002	0.002	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.014	0.008	42.838	0.006	0.006	0.000	0.000	0.000	0.000
219	A	230	SER	0	-0.025	-0.012	41.965	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	SER	0	0.028	0.002	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.031	-0.028	35.855	0.003	0.003	0.000	0.000	0.000	0.000
222	A	233	HIS	0	0.014	0.011	39.798	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.033	0.008	34.667	0.000	0.000	0.000	0.000	0.000	0.000
224	A	235	TYR	0	-0.013	-0.012	29.480	0.002	0.002	0.000	0.000	0.000	0.000
225	A	236	GLY	0	0.046	0.043	31.559	0.004	0.004	0.000	0.000	0.000	0.000
226	A	237	HIS	1	0.760	0.838	28.236	0.128	0.128	0.000	0.000	0.000	0.000
227	A	238	SER	0	0.027	0.007	25.577	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	239	ILE	0	-0.055	-0.017	21.906	0.001	0.001	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.021	0.017	16.177	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.035	-0.018	16.889	0.024	0.024	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.703	-0.852	11.959	-0.375	-0.375	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.009	-0.003	9.200	0.083	0.083	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.855	0.934	12.239	0.237	0.237	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.025	0.019	14.466	0.048	0.048	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.847	0.922	15.894	0.270	0.270	0.000	0.000	0.000	0.000
236	A	247	ILE	0	0.029	0.012	16.947	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.060	-0.036	14.306	0.022	0.022	0.000	0.000	0.000	0.000
238	A	249	ALA	0	0.038	0.031	17.736	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.785	-0.878	20.665	-0.162	-0.162	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.008	0.034	24.195	0.004	0.004	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.032	0.002	27.443	0.008	0.008	0.000	0.000	0.000	0.000
242	A	253	GLU	-1	-0.798	-0.891	31.020	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.014	0.028	33.320	0.004	0.004	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.755	-0.841	33.158	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.875	-0.932	29.175	-0.152	-0.152	0.000	0.000	0.000	0.000
246	A	257	ILE	0	-0.029	-0.018	25.346	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.022	0.013	22.226	0.003	0.003	0.000	0.000	0.000	0.000
248	A	259	TYR	0	-0.019	-0.050	20.688	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	260	ALA	0	-0.006	-0.003	16.266	0.012	0.012	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.846	-0.929	11.578	-0.908	-0.908	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.041	-0.010	11.070	0.005	0.005	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.745	-0.882	5.990	-2.430	-2.430	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.018	-0.007	3.621	0.144	0.568	0.008	-0.106	-0.326	0.000
254	A	265	GLU	-1	-0.891	-0.941	2.165	-6.068	-4.411	3.508	-2.600	-2.565	-0.012
255	A	266	VAL	0	-0.058	-0.024	3.097	2.431	1.917	0.024	0.682	-0.192	0.000
256	A	267	ILE	0	-0.031	-0.019	5.580	0.436	0.436	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.890	-0.958	2.083	-4.452	-3.134	3.499	-2.114	-2.704	-0.005
258	A	269	SER	0	0.002	0.011	4.263	0.986	1.101	-0.001	-0.031	-0.083	0.000
259	A	270	PHE	0	0.000	-0.026	6.342	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	271	ARG	1	0.830	0.920	6.542	0.602	0.602	0.000	0.000	0.000	0.000
261	A	272	GLN	0	-0.027	-0.014	5.644	0.106	0.106	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.022	-0.003	8.576	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.010	0.000	11.484	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	275	PRO	0	0.057	0.054	11.962	-0.076	-0.076	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.001	-0.005	10.345	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	277	THR	0	-0.006	-0.006	13.976	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.921	0.964	16.049	0.088	0.088	0.000	0.000	0.000	0.000
268	A	279	GLN	0	0.065	0.025	19.254	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	280	ARG	1	0.964	0.980	21.550	0.025	0.025	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.935	0.977	23.737	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	282	PHE	0	0.006	0.012	23.284	-0.003	-0.003	0.000	0.000	0.000	0.000

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