FMO DATABASE

FMODB ID: JL9N9

Calculation Name: 3DZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DZ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N4Z3

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	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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4317030.769648
FMO2-HF: Nuclear repulsion	4201122.648846
FMO2-HF: Total energy	-115908.120802
FMO2-MP2: Total energy	-116242.420814

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.
-3.155	-0.768	0.008	-1.091	-1.303	-0.001

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 : 0.015 / q_NPA : 0.003

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	2	LYS	1	0.963	0.980	3.825	-1.389	-0.125	-0.019	-0.568	-0.678	0.002
4	A	3	LEU	0	-0.011	-0.004	6.508	0.538	0.538	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.003	0.000	9.406	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.023	-0.025	12.370	0.000	0.000	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.920	-0.968	14.694	0.490	0.490	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.023	0.020	12.397	0.049	0.049	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.028	-0.007	13.920	-0.153	-0.153	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.017	0.026	15.069	0.071	0.071	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.021	-0.012	16.500	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.009	0.014	10.383	0.037	0.037	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.012	0.006	14.612	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.070	-0.049	15.110	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.003	0.001	15.484	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	PRO	0	-0.046	-0.006	17.325	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.026	-0.023	19.012	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.041	-0.018	19.122	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.015	0.023	22.238	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.017	0.008	25.351	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.883	-0.967	28.292	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.911	-0.948	29.856	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.002	-0.001	28.855	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.896	0.970	26.496	0.048	0.048	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.037	0.003	19.858	0.013	0.013	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.803	-0.889	22.606	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.831	-0.953	18.541	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.030	-0.008	18.505	0.008	0.008	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.053	-0.069	19.873	0.027	0.027	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.002	0.022	14.761	0.027	0.027	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.816	-0.888	15.054	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.883	0.967	16.069	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.020	-0.018	17.239	0.031	0.031	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.026	-0.024	11.052	0.033	0.033	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.806	-0.876	13.794	0.275	0.275	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.012	0.011	15.442	0.050	0.050	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.038	-0.011	14.030	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.027	-0.004	12.237	0.055	0.055	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-1.005	-0.994	13.936	0.307	0.307	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.049	-0.027	17.406	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.034	-0.014	16.467	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	41	CYS	0	-0.094	-0.031	14.263	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.858	-0.930	11.232	1.116	1.116	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.022	-0.016	9.808	0.302	0.302	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.041	-0.013	10.135	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.001	-0.021	10.916	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.023	0.011	12.033	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.006	0.003	14.533	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.063	0.023	17.420	0.030	0.030	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.011	-0.010	19.894	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.011	0.003	20.849	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.051	0.050	19.578	0.010	0.010	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.769	-0.901	20.591	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.063	0.033	20.057	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	54	PRO	0	-0.061	-0.037	21.960	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.776	0.902	25.147	0.028	0.028	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.041	-0.001	20.457	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.833	-0.903	24.049	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.007	-0.034	21.817	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.039	0.019	20.234	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.773	-0.865	19.673	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.001	0.001	18.534	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.890	-0.959	15.605	-0.367	-0.367	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.000	0.022	14.598	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.011	0.004	14.999	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.001	-0.003	12.104	0.010	0.010	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.021	-0.028	10.546	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.800	0.886	10.455	0.087	0.087	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.019	-0.007	10.916	0.027	0.027	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.046	-0.003	5.342	0.126	0.126	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.849	0.926	6.309	1.304	1.304	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.779	0.876	8.291	0.028	0.028	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.014	0.008	7.553	0.136	0.136	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.936	0.957	5.219	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.033	-0.008	4.881	1.061	1.100	-0.001	-0.002	-0.036	0.000
76	A	75	MET	0	-0.043	0.011	6.578	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.022	0.018	5.329	-0.368	-0.368	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.019	0.013	5.751	-0.296	-0.296	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.009	0.000	7.729	-0.255	-0.255	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.037	0.011	10.034	0.028	0.028	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.005	0.006	12.551	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.004	-0.014	14.788	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.005	0.004	17.625	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.004	0.003	21.171	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	PRO	0	-0.013	-0.013	23.538	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.033	0.020	25.429	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.058	0.017	22.969	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.002	0.013	21.803	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.002	-0.008	21.291	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	89	MET	0	0.026	0.025	18.663	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.927	0.961	17.400	0.289	0.289	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.933	0.967	16.355	0.243	0.243	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.060	0.029	14.945	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.017	0.023	13.249	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.851	0.917	11.533	0.411	0.411	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.022	0.044	11.054	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.006	-0.031	10.110	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.060	-0.016	6.420	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.926	-0.954	6.119	-1.504	-1.504	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.082	-0.036	7.326	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.029	-0.029	3.444	-0.218	-0.027	0.011	-0.056	-0.145	0.000
102	A	101	ALA	0	-0.047	-0.015	3.372	-1.921	-1.099	0.018	-0.460	-0.380	-0.003
103	A	102	ALA	0	0.008	0.010	5.066	-0.489	-0.418	-0.001	-0.005	-0.064	0.000
104	A	103	GLY	0	0.033	0.003	6.117	0.094	0.094	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.018	0.005	9.583	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.018	-0.005	12.890	0.077	0.077	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.022	-0.013	16.169	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.003	-0.001	19.594	0.025	0.025	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.024	-0.001	22.940	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.005	0.006	26.237	0.003	0.003	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.062	0.005	28.724	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.046	-0.017	31.543	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.053	-0.009	28.776	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.973	0.979	33.131	0.008	0.008	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.011	0.010	35.735	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.793	-0.925	33.393	0.010	0.010	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.950	-0.968	32.589	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	117	GLN	0	-0.011	-0.017	32.690	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.020	0.020	28.539	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.010	-0.014	28.109	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.029	-0.009	27.727	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.039	0.016	24.010	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	122	PHE	0	0.043	-0.006	22.243	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.959	1.000	22.944	0.031	0.031	0.000	0.000	0.000	0.000
125	A	124	GLN	0	0.008	0.002	24.066	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.017	-0.013	21.367	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.040	-0.032	18.857	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.902	-0.933	19.237	-0.161	-0.161	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.067	-0.023	20.884	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.048	-0.037	14.863	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.041	-0.015	15.403	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.862	-0.935	15.842	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.871	-0.910	12.408	-0.497	-0.497	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.050	-0.028	10.892	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	134	PRO	0	-0.002	0.002	9.043	0.079	0.079	0.000	0.000	0.000	0.000
136	A	135	TRP	0	-0.010	-0.011	12.001	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	136	VAL	0	-0.003	-0.010	13.851	0.055	0.055	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.010	0.011	16.576	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.034	-0.036	20.364	0.012	0.012	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.810	-0.902	21.856	0.046	0.046	0.000	0.000	0.000	0.000
141	A	140	TYR	0	0.021	-0.001	25.195	0.010	0.010	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.049	0.026	27.125	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.045	-0.010	30.520	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.036	-0.018	27.802	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.007	0.006	25.082	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.043	-0.001	29.757	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	146	VAL	0	-0.051	-0.032	29.702	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.016	0.011	31.000	0.007	0.007	0.000	0.000	0.000	0.000
149	A	148	MET	0	0.030	0.025	25.267	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.045	0.023	30.841	0.010	0.010	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.073	0.017	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.957	0.976	29.870	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.032	0.033	29.195	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.024	0.008	24.945	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.913	0.946	25.893	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	155	GLN	0	-0.016	-0.003	26.693	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.013	0.010	23.015	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.018	-0.011	21.184	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.050	-0.009	22.400	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.892	-0.933	24.981	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.124	-0.063	19.925	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.034	0.011	18.275	0.019	0.019	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.021	-0.038	14.104	0.032	0.032	0.000	0.000	0.000	0.000
164	A	163	CYS	0	-0.043	0.017	15.244	0.012	0.012	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.048	0.006	12.862	0.018	0.018	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.009	0.004	13.563	0.030	0.030	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.001	0.007	17.292	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.850	0.935	18.883	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	168	HIS	0	0.017	-0.020	20.422	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.766	-0.885	23.359	0.093	0.093	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.812	-0.895	26.157	0.053	0.053	0.000	0.000	0.000	0.000
172	A	171	TRP	0	-0.069	-0.016	29.496	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.003	-0.020	32.502	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.103	0.042	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.018	-0.007	30.538	0.006	0.006	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.830	-0.927	31.787	0.097	0.097	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.752	0.869	28.127	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.042	0.029	26.622	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	THR	0	0.034	0.025	28.784	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.052	-0.029	31.575	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.015	-0.004	25.753	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.812	0.881	21.960	-0.240	-0.240	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.030	-0.016	28.602	0.003	0.003	0.000	0.000	0.000	0.000
184	A	183	PHE	0	-0.007	-0.016	29.334	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	184	GLN	0	-0.014	0.015	23.023	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.879	0.950	28.229	-0.141	-0.141	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.857	-0.899	31.090	0.084	0.084	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.038	0.024	29.652	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.114	-0.064	29.892	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.066	-0.042	24.534	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.888	0.947	18.929	-0.083	-0.083	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.031	0.007	19.462	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.018	-0.019	19.285	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	193	SER	0	0.034	0.025	16.466	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	194	ILE	0	-0.047	-0.029	18.457	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.002	0.012	15.201	0.012	0.012	0.000	0.000	0.000	0.000
197	A	196	CYS	0	-0.031	-0.009	19.747	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.051	0.005	21.996	0.015	0.015	0.000	0.000	0.000	0.000
199	A	198	ASN	0	-0.007	-0.022	23.593	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	GLY	0	-0.016	-0.012	25.624	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.004	0.003	26.101	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.037	-0.024	26.631	0.003	0.003	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.007	-0.010	29.165	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.067	0.039	23.832	0.006	0.006	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.844	-0.917	27.535	0.146	0.146	0.000	0.000	0.000	0.000
206	A	205	PHE	0	-0.023	-0.035	30.134	0.005	0.005	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.889	-0.967	26.503	0.152	0.152	0.000	0.000	0.000	0.000
208	A	207	MET	0	-0.035	-0.008	22.924	0.016	0.016	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.788	-0.866	26.934	0.149	0.149	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.757	0.872	29.278	-0.117	-0.117	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.006	0.008	27.022	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.023	0.002	23.278	0.013	0.013	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.808	-0.902	18.949	0.354	0.354	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.035	-0.015	19.352	0.049	0.049	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.021	0.004	19.372	-0.043	-0.043	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.008	0.035	14.944	0.019	0.019	0.000	0.000	0.000	0.000
217	A	216	THR	0	0.033	0.021	18.508	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.027	0.016	19.590	0.009	0.009	0.000	0.000	0.000	0.000
219	A	218	TYR	0	-0.034	-0.054	21.690	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	219	CYS	0	-0.059	-0.027	22.899	0.014	0.014	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.004	-0.005	24.533	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	PRO	0	0.001	0.006	19.277	0.008	0.008	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.693	-0.866	21.182	0.235	0.235	0.000	0.000	0.000	0.000
224	A	223	MET	0	0.001	0.005	22.093	0.003	0.003	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.019	-0.002	22.434	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	VAL	0	-0.019	0.010	18.666	0.014	0.014	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.873	-0.941	21.476	0.294	0.294	0.000	0.000	0.000	0.000
228	A	227	VAL	0	-0.004	0.010	24.819	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.012	0.007	20.520	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.922	0.958	20.394	-0.428	-0.428	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.010	-0.009	24.102	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	231	SER	0	-0.023	-0.036	26.245	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.859	0.940	20.139	-0.415	-0.415	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.046	-0.009	26.051	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.005	0.005	28.476	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	235	GLN	0	-0.025	-0.002	30.882	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.851	0.904	32.550	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.847	-0.929	34.099	0.124	0.124	0.000	0.000	0.000	0.000
239	A	238	LEU	0	-0.021	-0.006	32.744	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.008	0.003	29.960	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	HIS	1	0.844	0.897	31.236	-0.140	-0.140	0.000	0.000	0.000	0.000
242	A	241	ASN	0	0.019	0.026	33.793	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.017	0.001	28.006	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	243	PHE	0	-0.003	-0.010	28.784	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.870	-0.946	31.341	0.108	0.108	0.000	0.000	0.000	0.000
246	A	245	ALA	0	-0.063	-0.027	33.508	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.067	0.043	29.117	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	247	LEU	0	0.001	0.030	32.052	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	248	PRO	0	-0.004	-0.004	33.462	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.046	0.026	30.446	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.001	0.014	28.474	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.886	0.919	30.688	-0.074	-0.074	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.105	-0.067	33.494	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	253	GLU	-1	-0.812	-0.932	26.287	0.095	0.095	0.000	0.000	0.000	0.000
255	A	254	HIS	0	-0.034	0.002	29.794	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	255	GLN	0	-0.021	-0.011	31.063	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	256	GLN	0	0.021	-0.004	29.749	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.003	0.014	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.025	-0.004	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.068	0.032	29.698	0.003	0.003	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.042	-0.011	24.904	0.009	0.009	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.024	-0.039	27.986	0.001	0.001	0.000	0.000	0.000	0.000
263	A	262	VAL	0	0.004	0.011	30.181	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.865	0.956	23.871	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	264	LYS	1	0.803	0.898	24.221	0.011	0.011	0.000	0.000	0.000	0.000
266	A	265	TYR	0	-0.098	-0.075	27.033	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	VAL	0	0.045	0.008	27.677	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.042	0.012	22.239	0.005	0.005	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.914	0.980	25.774	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.870	0.957	27.907	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.761	0.875	24.448	-0.161	-0.161	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.004	0.013	26.522	0.009	0.009	0.000	0.000	0.000	0.000
273	A	272	LEU	0	0.001	-0.010	21.029	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	273	LEU	0	-0.036	-0.009	22.065	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.004	-0.005	24.659	0.006	0.006	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.022	-0.014	26.822	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.007	0.003	27.036	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	ALA	0	-0.026	-0.003	28.971	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	GLN	0	0.010	0.003	27.489	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.746	0.860	25.680	0.089	0.089	0.000	0.000	0.000	0.000
281	A	280	LYS	1	0.923	0.977	29.532	0.039	0.039	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.017	0.001	31.226	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.072	0.003	31.633	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.023	0.008	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.032	0.017	33.904	0.005	0.005	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.024	0.017	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	THR	0	0.026	0.010	36.546	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.888	-0.970	39.622	0.029	0.029	0.000	0.000	0.000	0.000
289	A	288	THR	0	0.052	0.022	41.472	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	ALA	0	0.033	0.030	37.788	0.003	0.003	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.822	0.920	36.403	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.878	-0.926	37.888	0.050	0.050	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.795	-0.887	39.401	0.045	0.045	0.000	0.000	0.000	0.000
294	A	293	VAL	0	-0.054	-0.034	33.161	0.006	0.006	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.826	-0.898	35.873	0.061	0.061	0.000	0.000	0.000	0.000
296	A	295	TYR	0	0.004	0.010	37.386	0.006	0.006	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.053	-0.020	35.702	0.004	0.004	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.032	-0.019	31.358	0.007	0.007	0.000	0.000	0.000	0.000
299	A	298	SER	0	-0.103	-0.064	34.969	0.004	0.004	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.903	0.953	38.019	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.049	0.011	31.007	0.005	0.005	0.000	0.000	0.000	0.000

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