FMO DATABASE

FMODB ID: 7648K

Calculation Name: 1DB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DB3

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC88

Base Structure: X-ray

Registration Date: 2023-09-23

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5270330.46263
FMO2-HF: Nuclear repulsion	5137337.700269
FMO2-HF: Total energy	-132992.762361
FMO2-MP2: Total energy	-133381.046815

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-24.816	-16.172	2.384	-5.314	-5.715	-0.016

Interaction energy analysis for fragmet #1(A:1: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 : -0.011

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	3	VAL	0	0.027	0.022	3.452	-2.682	-0.385	0.010	-1.290	-1.017	0.003
4	A	4	ALA	0	-0.013	-0.003	5.992	0.407	0.407	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.007	0.007	8.888	0.147	0.147	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.006	-0.003	11.898	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.028	0.008	14.563	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.033	0.014	18.213	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.051	-0.035	14.384	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.006	-0.013	17.507	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.002	0.023	20.129	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.017	-0.011	20.752	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.749	-0.861	20.150	-0.436	-0.436	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.043	0.035	17.082	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.019	0.000	15.834	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.031	-0.010	15.911	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.006	0.006	13.115	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.023	-0.002	11.636	-0.191	-0.191	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.863	-0.914	10.808	-0.702	-0.702	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.010	-0.004	11.552	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.001	-0.011	8.113	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.039	-0.015	6.937	-0.663	-0.663	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.969	-0.974	7.355	-1.114	-1.114	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.900	0.973	6.943	1.294	1.294	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.015	-0.004	4.318	-0.221	-0.048	-0.001	-0.033	-0.139	0.000
26	A	26	TYR	0	-0.060	-0.052	2.403	-11.968	-8.415	1.329	-2.457	-2.425	-0.030
27	A	27	GLU	-1	-0.923	-0.933	3.480	0.899	1.649	0.019	-0.251	-0.519	-0.002
28	A	28	VAL	0	-0.017	-0.027	4.382	0.026	0.012	-0.001	-0.011	0.026	0.000
29	A	29	HIS	0	0.029	0.018	7.988	0.386	0.386	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.019	0.000	11.084	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.016	0.022	14.522	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.954	0.967	18.231	0.228	0.228	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.777	0.858	21.090	0.267	0.267	0.000	0.000	0.000	0.000
34	A	55	PRO	0	0.055	0.015	9.660	0.012	0.012	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.876	0.959	2.413	-5.939	-4.054	1.028	-1.272	-1.641	0.013
36	A	57	PHE	0	0.016	0.009	7.218	-0.418	-0.418	0.000	0.000	0.000	0.000
37	A	58	HIS	0	-0.010	-0.009	8.759	0.227	0.227	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.040	-0.014	12.228	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	60	HIS	0	-0.019	-0.017	12.953	0.100	0.100	0.000	0.000	0.000	0.000
40	A	61	TYR	0	-0.005	-0.011	17.709	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	62	GLY	0	0.021	-0.014	21.106	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.806	-0.884	22.382	-0.246	-0.246	0.000	0.000	0.000	0.000
43	A	64	LEU	0	-0.028	-0.024	20.574	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.023	0.015	24.208	0.009	0.009	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.868	-0.924	25.843	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	67	THR	0	0.067	0.003	24.999	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	68	SER	0	-0.004	0.031	24.439	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.029	-0.026	21.882	0.012	0.012	0.000	0.000	0.000	0.000
49	A	70	LEU	0	0.005	0.002	20.299	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.018	-0.011	19.375	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	72	ARG	1	0.837	0.937	18.651	0.176	0.176	0.000	0.000	0.000	0.000
52	A	73	ILE	0	0.002	0.000	15.560	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.020	0.011	15.049	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.935	0.976	14.365	0.075	0.075	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.957	-0.990	14.433	-0.144	-0.144	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.016	-0.008	9.897	0.020	0.020	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.079	-0.028	9.598	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.003	0.000	9.164	-0.254	-0.254	0.000	0.000	0.000	0.000
59	A	80	ASP	-1	-0.820	-0.911	6.437	-2.997	-2.997	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.793	-0.857	9.679	-1.652	-1.652	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.031	0.019	11.640	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	83	TYR	0	-0.042	-0.059	11.286	0.157	0.157	0.000	0.000	0.000	0.000
63	A	84	ASN	0	0.029	0.016	16.113	0.055	0.055	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.009	-0.002	17.492	0.038	0.038	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.058	0.014	20.862	0.007	0.007	0.000	0.000	0.000	0.000
66	A	87	ALA	0	-0.001	0.017	24.022	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	88	MET	0	-0.027	-0.011	24.783	0.003	0.003	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.018	-0.004	27.995	0.012	0.012	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.020	-0.035	31.713	0.008	0.008	0.000	0.000	0.000	0.000
70	A	91	VAL	0	0.011	0.012	34.619	0.007	0.007	0.000	0.000	0.000	0.000
71	A	92	ALA	0	-0.059	-0.023	30.143	0.005	0.005	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.000	-0.003	30.698	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	94	SER	0	-0.063	-0.039	33.107	0.009	0.009	0.000	0.000	0.000	0.000
74	A	95	PHE	0	-0.037	-0.025	35.349	0.008	0.008	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.739	-0.806	30.386	-0.211	-0.211	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.009	0.009	35.246	0.003	0.003	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.049	-0.002	35.770	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.941	-0.967	35.813	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	100	TYR	0	-0.056	-0.019	28.326	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	101	THR	0	0.005	-0.018	31.375	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	102	ALA	0	-0.017	-0.015	30.869	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.804	-0.890	31.232	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.006	-0.010	26.569	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	105	ASP	-1	-0.823	-0.912	26.372	-0.304	-0.304	0.000	0.000	0.000	0.000
85	A	106	ALA	0	-0.035	-0.003	27.667	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	107	MET	0	-0.023	-0.021	28.372	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	108	GLY	0	0.045	0.030	25.622	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.038	-0.027	23.825	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	110	LEU	0	-0.010	0.001	24.312	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.774	0.876	24.910	0.215	0.215	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.009	-0.004	18.718	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.005	0.009	21.029	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	114	GLU	-1	-0.796	-0.863	22.525	-0.229	-0.229	0.000	0.000	0.000	0.000
94	A	115	ALA	0	-0.031	-0.004	20.539	0.014	0.014	0.000	0.000	0.000	0.000
95	A	116	ILE	0	-0.007	-0.009	17.169	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.897	0.963	19.279	0.244	0.244	0.000	0.000	0.000	0.000
97	A	118	PHE	0	-0.052	-0.009	21.791	0.024	0.024	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.072	-0.046	17.064	0.030	0.030	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.004	0.026	18.082	0.000	0.000	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.040	-0.030	13.409	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.862	-0.940	16.016	-0.371	-0.371	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.918	0.948	16.068	0.251	0.251	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.832	0.935	7.001	1.599	1.599	0.000	0.000	0.000	0.000
104	A	125	THR	0	-0.027	-0.022	12.173	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	126	ARG	1	0.810	0.911	13.112	0.870	0.870	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.015	-0.009	14.980	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.031	0.009	17.015	0.053	0.053	0.000	0.000	0.000	0.000
108	A	129	GLN	0	-0.010	-0.009	18.670	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.007	0.008	21.738	0.012	0.012	0.000	0.000	0.000	0.000
110	A	131	SER	0	0.015	0.005	23.288	0.038	0.038	0.000	0.000	0.000	0.000
111	A	132	THR	0	-0.003	-0.009	26.721	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.052	0.034	29.448	0.014	0.014	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.787	-0.903	32.381	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.041	-0.015	30.750	0.012	0.012	0.000	0.000	0.000	0.000
115	A	136	TYR	0	0.006	-0.010	32.905	0.003	0.003	0.000	0.000	0.000	0.000
116	A	137	GLY	0	-0.058	-0.029	37.181	0.009	0.009	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.083	-0.020	39.688	0.004	0.004	0.000	0.000	0.000	0.000
118	A	139	VAL	0	0.036	0.025	39.800	0.002	0.002	0.000	0.000	0.000	0.000
119	A	140	GLN	0	-0.036	-0.009	41.597	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.889	-0.931	39.890	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	142	ILE	0	-0.001	0.018	40.225	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	143	PRO	0	-0.026	-0.026	36.627	0.007	0.007	0.000	0.000	0.000	0.000
123	A	144	GLN	0	0.019	0.009	35.395	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.945	0.955	33.363	0.151	0.151	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.813	-0.931	29.135	-0.243	-0.243	0.000	0.000	0.000	0.000
126	A	147	THR	0	-0.016	-0.010	32.328	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.066	-0.004	35.731	0.006	0.006	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.012	0.009	36.307	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	150	PHE	0	0.002	-0.005	31.582	0.001	0.001	0.000	0.000	0.000	0.000
130	A	151	TYR	0	-0.029	-0.027	37.464	0.011	0.011	0.000	0.000	0.000	0.000
131	A	152	PRO	0	0.040	0.025	36.946	0.001	0.001	0.000	0.000	0.000	0.000
132	A	153	ARG	1	0.932	0.952	38.662	0.130	0.130	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.017	0.015	36.838	0.004	0.004	0.000	0.000	0.000	0.000
134	A	155	PRO	0	0.054	0.013	37.900	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	156	TYR	0	0.009	-0.010	28.727	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	ALA	0	0.039	0.016	33.300	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.001	0.002	34.266	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	159	ALA	0	0.008	0.008	31.974	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.918	0.953	25.880	0.308	0.308	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.007	0.008	30.381	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	162	TYR	0	-0.022	-0.013	29.703	0.001	0.001	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.038	0.020	26.728	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	164	TYR	0	0.007	0.006	27.426	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	165	TRP	0	0.049	-0.001	28.440	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.028	0.008	27.006	0.003	0.003	0.000	0.000	0.000	0.000
146	A	167	THR	0	0.012	-0.010	23.423	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.050	-0.009	25.917	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.026	-0.016	28.112	0.005	0.005	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.028	-0.095	24.645	0.010	0.010	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.786	0.890	24.404	0.313	0.313	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.989	-1.014	25.538	-0.201	-0.201	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.059	-0.022	28.955	0.019	0.019	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.065	-0.043	25.128	0.019	0.019	0.000	0.000	0.000	0.000
154	A	175	GLY	0	-0.003	0.020	24.810	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.041	-0.004	20.506	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	177	TYR	0	0.003	-0.016	17.537	0.006	0.006	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.013	0.008	18.920	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	179	CYS	0	-0.047	-0.010	19.711	0.034	0.034	0.000	0.000	0.000	0.000
159	A	180	ASN	0	0.012	0.005	21.839	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	181	GLY	0	0.090	0.038	23.071	0.007	0.007	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.052	-0.026	23.926	0.003	0.003	0.000	0.000	0.000	0.000
162	A	183	LEU	0	-0.036	-0.004	22.891	0.010	0.010	0.000	0.000	0.000	0.000
163	A	184	PHE	0	0.080	0.042	27.057	0.016	0.016	0.000	0.000	0.000	0.000
164	A	185	ASN	0	-0.061	-0.023	28.526	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	186	HIS	1	0.815	0.874	23.880	0.345	0.345	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.783	-0.864	27.582	-0.230	-0.230	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.045	0.005	24.895	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.081	0.028	25.362	0.009	0.009	0.000	0.000	0.000	0.000
169	A	190	ARG	1	0.796	0.878	18.477	0.421	0.421	0.000	0.000	0.000	0.000
170	A	191	ARG	1	0.808	0.935	25.930	0.247	0.247	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.030	0.010	28.134	0.014	0.014	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.860	-0.959	30.205	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	194	THR	0	0.004	0.009	33.477	0.005	0.005	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.062	-0.028	30.256	0.002	0.002	0.000	0.000	0.000	0.000
175	A	196	VAL	0	0.022	-0.010	34.543	0.004	0.004	0.000	0.000	0.000	0.000
176	A	197	THR	0	-0.014	-0.035	32.424	0.007	0.007	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.901	0.943	29.600	0.193	0.193	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.914	0.981	34.063	0.126	0.126	0.000	0.000	0.000	0.000
179	A	200	ILE	0	-0.032	-0.019	37.579	0.008	0.008	0.000	0.000	0.000	0.000
180	A	201	THR	0	-0.027	-0.039	34.414	0.004	0.004	0.000	0.000	0.000	0.000
181	A	202	ARG	1	0.960	0.998	35.546	0.131	0.131	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.004	-0.002	37.332	0.007	0.007	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.010	-0.005	40.100	0.007	0.007	0.000	0.000	0.000	0.000
184	A	205	ALA	0	0.029	0.019	38.043	0.006	0.006	0.000	0.000	0.000	0.000
185	A	206	ASN	0	0.026	-0.009	39.420	0.006	0.006	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.044	-0.003	42.097	0.006	0.006	0.000	0.000	0.000	0.000
187	A	208	ALA	0	0.004	0.014	42.811	0.005	0.005	0.000	0.000	0.000	0.000
188	A	209	GLN	0	-0.034	-0.030	41.233	0.007	0.007	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.017	0.025	44.502	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.067	-0.024	41.772	0.002	0.002	0.000	0.000	0.000	0.000
191	A	212	GLU	-1	-0.951	-0.977	42.759	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	213	SER	0	-0.002	-0.016	46.855	0.002	0.002	0.000	0.000	0.000	0.000
193	A	214	CYS	0	-0.049	-0.019	48.241	0.001	0.001	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.025	0.032	42.528	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.024	0.005	46.074	0.002	0.002	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.045	-0.035	42.125	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.071	0.034	44.983	0.005	0.005	0.000	0.000	0.000	0.000
198	A	219	ASN	0	0.021	-0.012	46.703	0.003	0.003	0.000	0.000	0.000	0.000
199	A	220	MET	0	-0.031	-0.009	45.436	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.786	-0.882	45.659	-0.096	-0.096	0.000	0.000	0.000	0.000
201	A	222	SER	0	-0.082	-0.026	42.476	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	223	LEU	0	0.062	0.018	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	224	ARG	1	0.893	0.942	36.349	0.147	0.147	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.695	-0.821	32.201	-0.212	-0.212	0.000	0.000	0.000	0.000
205	A	226	TRP	0	-0.055	-0.043	31.726	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	227	GLY	0	0.103	0.047	28.052	0.005	0.005	0.000	0.000	0.000	0.000
207	A	228	HIS	0	0.032	0.014	23.332	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	229	ALA	0	-0.006	-0.022	22.430	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.950	0.972	19.553	0.348	0.348	0.000	0.000	0.000	0.000
210	A	231	ASP	-1	-0.785	-0.880	19.339	-0.391	-0.391	0.000	0.000	0.000	0.000
211	A	232	TYR	0	0.019	-0.008	20.638	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	233	VAL	0	-0.051	-0.019	16.475	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	234	LYS	1	0.957	0.986	15.901	0.380	0.380	0.000	0.000	0.000	0.000
214	A	235	MET	0	0.023	0.021	16.563	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	236	GLN	0	0.020	0.001	17.249	0.033	0.033	0.000	0.000	0.000	0.000
216	A	237	TRP	0	0.032	0.016	9.417	0.154	0.154	0.000	0.000	0.000	0.000
217	A	238	MET	0	-0.008	-0.006	14.133	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	239	MET	0	-0.030	0.004	16.070	0.023	0.023	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.031	0.002	13.291	0.051	0.051	0.000	0.000	0.000	0.000
220	A	241	GLN	0	-0.099	-0.058	11.124	-0.140	-0.140	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.016	0.013	14.400	0.113	0.113	0.000	0.000	0.000	0.000
222	A	243	GLU	-1	-0.925	-0.961	16.831	-0.312	-0.312	0.000	0.000	0.000	0.000
223	A	244	GLN	0	-0.025	-0.022	19.000	0.007	0.007	0.000	0.000	0.000	0.000
224	A	245	PRO	0	-0.053	0.004	20.688	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.785	-0.931	21.728	-0.235	-0.235	0.000	0.000	0.000	0.000
226	A	247	ASP	-1	-0.762	-0.862	23.184	-0.360	-0.360	0.000	0.000	0.000	0.000
227	A	248	PHE	0	0.009	-0.017	22.683	0.019	0.019	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.008	0.020	26.115	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	250	ILE	0	-0.058	-0.030	22.222	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.024	-0.027	26.363	0.004	0.004	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.026	-0.028	28.530	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	253	GLY	0	0.045	0.021	30.614	0.006	0.006	0.000	0.000	0.000	0.000
233	A	254	VAL	0	-0.084	-0.034	33.915	0.015	0.015	0.000	0.000	0.000	0.000
234	A	255	GLN	0	0.003	-0.005	35.647	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	256	TYR	0	0.004	-0.006	35.636	0.007	0.007	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.063	0.042	39.523	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.017	-0.010	40.645	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	259	ARG	1	0.777	0.833	41.770	0.092	0.092	0.000	0.000	0.000	0.000
239	A	260	GLN	0	0.054	0.033	41.379	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	261	PHE	0	-0.029	-0.007	34.276	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	262	VAL	0	0.007	-0.002	39.630	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	263	GLU	-1	-0.951	-0.968	42.070	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.062	-0.032	37.726	0.000	0.000	0.000	0.000	0.000	0.000
244	A	265	ALA	0	0.029	0.005	38.220	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	ALA	0	0.001	-0.002	39.155	0.002	0.002	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.015	-0.012	41.472	0.004	0.004	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.040	-0.018	36.351	0.002	0.002	0.000	0.000	0.000	0.000
248	A	269	LEU	0	-0.003	0.006	38.949	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	GLY	0	-0.005	0.014	41.744	0.005	0.005	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.019	0.002	44.555	0.006	0.006	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.949	0.978	45.926	0.066	0.066	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.010	-0.008	46.166	0.003	0.003	0.000	0.000	0.000	0.000
253	A	274	ARG	1	0.911	0.964	49.544	0.062	0.062	0.000	0.000	0.000	0.000
254	A	275	PHE	0	0.022	0.009	46.908	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.937	-0.961	52.908	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	277	GLY	0	0.051	0.030	55.901	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	THR	0	0.002	-0.007	55.146	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	279	GLY	0	0.077	0.024	53.468	0.001	0.001	0.000	0.000	0.000	0.000
259	A	280	VAL	0	-0.020	-0.024	53.303	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	281	GLU	-1	-0.918	-0.965	54.438	-0.064	-0.064	0.000	0.000	0.000	0.000
261	A	282	GLU	-1	-0.899	-0.897	50.878	-0.086	-0.086	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.905	0.942	52.387	0.068	0.068	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.014	0.008	50.015	0.000	0.000	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.038	-0.042	51.087	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	VAL	0	0.046	0.019	49.595	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	287	VAL	0	-0.070	-0.021	51.789	0.004	0.004	0.000	0.000	0.000	0.000
267	A	288	SER	0	-0.006	-0.028	50.645	0.003	0.003	0.000	0.000	0.000	0.000
268	A	289	VAL	0	0.028	0.017	48.018	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	290	THR	0	-0.063	-0.029	46.783	0.004	0.004	0.000	0.000	0.000	0.000
270	A	291	GLY	0	0.009	0.000	45.324	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	292	HIS	0	-0.015	-0.019	44.926	0.002	0.002	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.817	-0.907	40.441	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	294	ALA	0	-0.024	-0.010	43.280	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	295	PRO	0	-0.030	-0.019	45.297	0.003	0.003	0.000	0.000	0.000	0.000
275	A	296	GLY	0	-0.029	-0.009	47.563	0.003	0.003	0.000	0.000	0.000	0.000
276	A	297	VAL	0	-0.006	0.008	47.550	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.850	0.930	50.304	0.056	0.056	0.000	0.000	0.000	0.000
278	A	299	PRO	0	-0.008	-0.024	53.488	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	300	GLY	0	-0.038	-0.019	55.257	0.002	0.002	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.798	-0.895	52.745	-0.061	-0.061	0.000	0.000	0.000	0.000
281	A	302	VAL	0	-0.005	0.000	53.243	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	303	ILE	0	0.030	0.021	46.767	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	ILE	0	-0.008	0.009	46.221	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	305	ALA	0	0.010	0.008	48.832	0.004	0.004	0.000	0.000	0.000	0.000
285	A	306	VAL	0	0.022	0.024	49.038	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.829	-0.910	48.625	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	308	PRO	0	0.010	-0.009	50.279	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	309	ARG	1	0.854	0.923	49.917	0.082	0.082	0.000	0.000	0.000	0.000
289	A	310	TYR	0	-0.045	-0.028	45.277	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	311	PHE	0	-0.016	0.014	47.455	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	312	ARG	1	0.972	0.962	47.474	0.101	0.101	0.000	0.000	0.000	0.000
292	A	313	PRO	0	-0.069	-0.029	48.547	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	314	ALA	0	-0.059	-0.034	46.344	0.002	0.002	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.927	-0.815	46.631	-0.101	-0.101	0.000	0.000	0.000	0.000
295	A	316	VAL	0	0.112	0.054	44.700	0.000	0.000	0.000	0.000	0.000	0.000
296	A	317	GLU	-1	-1.092	-1.356	44.254	-0.115	-0.115	0.000	0.000	0.000	0.000
297	A	318	THR	-1	-0.738	-0.682	40.342	-0.129	-0.129	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.129	-0.070	35.365	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	320	LEU	0	-0.056	-0.042	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	321	GLY	0	0.001	0.015	32.533	0.002	0.002	0.000	0.000	0.000	0.000
301	A	322	ASP	-1	-0.808	-0.883	33.417	-0.179	-0.179	0.000	0.000	0.000	0.000
302	A	323	PRO	0	-0.050	-0.026	28.350	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	324	THR	0	0.002	-0.035	28.923	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	325	LYS	1	0.874	0.960	27.283	0.262	0.262	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.023	0.003	24.677	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	327	HIS	0	-0.001	-0.012	24.918	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	328	GLU	-1	-0.974	-1.000	26.667	-0.181	-0.181	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.825	0.918	24.966	0.249	0.249	0.000	0.000	0.000	0.000
309	A	330	LEU	0	-0.028	-0.017	20.106	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	331	GLY	0	-0.018	0.022	21.585	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	332	TRP	0	-0.095	-0.049	20.557	0.002	0.002	0.000	0.000	0.000	0.000
312	A	333	LYS	1	0.945	0.964	23.032	0.238	0.238	0.000	0.000	0.000	0.000
313	A	334	PRO	0	-0.033	-0.007	24.129	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.934	-0.970	21.139	-0.337	-0.337	0.000	0.000	0.000	0.000
315	A	336	ILE	0	-0.054	-0.009	22.715	0.020	0.020	0.000	0.000	0.000	0.000
316	A	337	THR	0	-0.026	-0.011	26.626	0.009	0.009	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.051	0.010	30.319	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	339	ARG	1	0.990	0.983	32.441	0.130	0.130	0.000	0.000	0.000	0.000
319	A	340	GLU	-1	-0.894	-0.943	28.672	-0.194	-0.194	0.000	0.000	0.000	0.000
320	A	341	MET	0	0.011	0.021	28.551	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.016	-0.011	30.003	0.001	0.001	0.000	0.000	0.000	0.000
322	A	343	SER	0	-0.050	-0.012	32.426	0.005	0.005	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.860	-0.931	25.148	-0.264	-0.264	0.000	0.000	0.000	0.000
324	A	345	MET	0	-0.112	-0.059	29.888	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	VAL	0	0.023	0.011	31.304	0.006	0.006	0.000	0.000	0.000	0.000
326	A	347	ALA	0	0.004	0.014	31.605	0.008	0.008	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.043	-0.022	28.916	0.004	0.004	0.000	0.000	0.000	0.000
328	A	349	ASP	-1	-0.734	-0.853	31.368	-0.154	-0.154	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.029	-0.017	34.369	0.010	0.010	0.000	0.000	0.000	0.000
330	A	351	GLU	-1	-0.991	-0.992	31.162	-0.122	-0.122	0.000	0.000	0.000	0.000
331	A	352	ALA	0	-0.042	-0.026	33.530	0.007	0.007	0.000	0.000	0.000	0.000
332	A	353	ALA	0	0.047	0.023	35.231	0.007	0.007	0.000	0.000	0.000	0.000
333	A	354	LYS	1	0.894	0.948	37.882	0.092	0.092	0.000	0.000	0.000	0.000
334	A	355	LYS	1	0.827	0.928	32.248	0.115	0.115	0.000	0.000	0.000	0.000
335	A	356	HIS	0	-0.044	-0.032	37.721	0.008	0.008	0.000	0.000	0.000	0.000
336	A	357	SER	0	-0.042	-0.011	42.056	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:1:SER)