FMO DATABASE

FMODB ID: N3MJQ

Calculation Name: 1XIX-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EY50

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5342840.907265
FMO2-HF: Nuclear repulsion	5208357.854022
FMO2-HF: Total energy	-134483.053243
FMO2-MP2: Total energy	-134874.250083

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:PRO )

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

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.
-347.561	-335.815	14.079	-11.96	-13.867	-0.15

Interaction energy analysis for fragmet #1(A:1:PRO )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.881

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	LEU	0	-0.015	-0.007	3.794	1.123	2.538	-0.003	-0.571	-0.841	0.000
4	A	4	ASN	0	0.012	0.011	5.574	5.213	5.213	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.041	-0.003	8.174	1.727	1.727	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.060	-0.027	11.189	2.783	2.783	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.894	-0.938	9.586	-23.350	-23.350	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.006	-0.023	11.288	-0.975	-0.975	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.012	0.012	11.616	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.013	0.004	7.003	-0.706	-0.706	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.013	-0.013	8.949	-1.437	-1.437	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.904	-0.954	10.786	-18.153	-18.153	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.840	0.914	4.710	38.741	38.791	0.000	-0.002	-0.048	0.000
14	A	14	TYR	0	0.015	-0.013	6.991	-1.179	-1.179	0.000	0.000	0.000	0.000
15	A	15	GLH	0	-0.013	-0.054	9.683	0.400	0.400	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.910	-0.944	12.563	-19.614	-19.614	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.043	0.037	10.270	0.533	0.533	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.078	-0.041	10.779	1.268	1.268	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.851	0.919	13.820	18.646	18.646	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.070	-0.041	16.045	1.484	1.484	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.029	0.047	14.175	1.002	1.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.028	-0.015	16.309	0.769	0.769	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.003	-0.015	15.665	0.687	0.687	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.016	0.019	16.291	-0.533	-0.533	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.029	-0.028	17.104	1.570	1.570	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.061	0.025	17.951	-0.668	-0.668	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.071	-0.055	18.907	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.002	0.006	12.987	-2.242	-2.242	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.758	-0.796	14.138	-19.611	-19.611	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.029	0.014	10.971	0.647	0.647	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.055	-0.031	15.083	0.742	0.742	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.015	-0.007	18.032	1.474	1.474	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.043	0.018	16.227	0.724	0.724	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.927	0.966	17.352	17.501	17.501	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.015	20.806	0.838	0.838	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.863	0.946	20.650	14.038	14.038	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.025	0.002	21.451	-0.388	-0.388	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.024	-0.007	22.862	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.018	-0.001	19.461	0.285	0.285	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.837	-0.885	15.538	-19.038	-19.038	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.014	-0.002	13.815	-0.342	-0.342	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.010	9.149	-0.495	-0.495	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.833	-0.918	8.456	-27.196	-27.196	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.006	0.001	3.631	-5.623	-5.329	0.001	-0.075	-0.220	0.000
45	A	45	TYR	0	-0.017	-0.018	2.696	3.874	7.995	1.372	-1.817	-3.676	-0.021
46	A	46	LEU	0	-0.035	-0.019	2.211	-35.646	-32.880	4.084	-3.250	-3.601	-0.044
47	A	47	GLU	-1	-0.833	-0.912	3.737	-45.205	-44.548	0.008	-0.125	-0.540	-0.001
48	A	48	ASP	-1	-0.834	-0.913	5.480	-26.002	-26.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.936	-0.976	8.175	-24.828	-24.828	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.086	-0.049	10.786	0.527	0.527	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.009	0.011	7.113	0.752	0.752	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.047	-0.024	7.420	-1.724	-1.724	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.032	-0.016	5.665	-2.276	-2.276	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.003	0.000	7.001	3.566	3.566	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.017	-0.005	7.257	2.781	2.781	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.011	0.005	6.450	-7.000	-7.000	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.006	0.009	7.617	4.262	4.262	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.008	-0.007	8.770	-3.394	-3.394	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.041	-0.010	8.658	2.797	2.797	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.011	12.902	0.410	0.410	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.020	-0.025	13.928	0.510	0.510	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.008	0.000	17.757	0.580	0.580	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.889	-0.957	21.512	-13.448	-13.448	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.008	-0.009	23.730	0.344	0.344	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.061	-0.036	26.474	0.106	0.106	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.013	0.005	26.049	0.198	0.198	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.926	-0.962	25.159	-12.515	-12.515	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.867	0.941	20.342	13.871	13.871	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.888	0.953	18.725	15.972	15.972	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.000	0.004	19.937	-0.374	-0.374	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.018	0.014	14.543	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.065	-0.071	16.658	0.358	0.358	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.032	0.016	13.173	-0.491	-0.491	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.062	-0.032	15.202	0.514	0.514	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.856	0.922	17.643	13.010	13.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.024	0.040	14.423	-0.208	-0.208	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.036	-0.029	10.985	0.913	0.913	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.009	-0.016	11.677	1.850	1.850	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.008	-0.020	11.556	-3.090	-3.090	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.842	-0.883	13.659	-15.329	-15.329	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	-0.025	14.887	-0.365	-0.365	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.043	-0.038	16.438	0.211	0.211	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.904	-0.935	15.050	-19.686	-19.686	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.017	-0.037	15.028	-1.522	-1.522	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.878	-0.926	14.718	-18.970	-18.970	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.054	-0.024	9.114	-2.521	-2.521	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.018	10.296	-3.263	-3.263	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.736	-0.833	10.816	-22.342	-22.342	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.960	0.995	6.244	33.208	33.208	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.014	-0.003	5.381	-5.742	-5.742	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.012	6.831	-3.122	-3.122	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.922	-0.963	8.264	-27.164	-27.164	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.934	-0.968	1.898	-107.473	-105.030	8.617	-6.120	-4.941	-0.084
94	A	94	ALA	0	-0.023	-0.022	5.413	0.131	0.131	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.008	-0.006	7.660	2.626	2.626	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.930	0.973	5.109	45.423	45.423	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.031	-0.017	6.214	1.946	1.946	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.061	-0.033	7.920	3.148	3.148	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.956	-0.972	10.960	-19.761	-19.761	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.004	0.006	12.534	1.618	1.618	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.805	0.867	13.442	21.595	21.595	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.017	0.002	16.162	0.888	0.888	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.044	0.016	17.997	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.026	-0.013	18.362	0.329	0.329	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.014	0.015	11.431	-0.484	-0.484	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.803	0.887	15.740	14.105	14.105	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.002	-0.008	14.758	-0.760	-0.760	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.744	-0.843	17.034	-14.780	-14.780	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.009	0.022	17.312	0.487	0.487	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.784	-0.884	19.246	-12.402	-12.402	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.008	0.002	20.604	0.176	0.176	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.038	-0.029	22.795	0.301	0.301	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.025	-0.020	25.492	-0.405	-0.405	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.012	-0.018	27.022	0.310	0.310	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.853	-0.920	27.861	-10.087	-10.087	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.932	-0.969	25.957	-12.585	-12.585	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.070	0.045	19.224	-0.382	-0.382	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.042	0.023	23.637	-0.891	-0.891	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.028	-0.013	25.006	-0.106	-0.106	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.021	0.023	21.057	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	-0.019	18.836	-0.592	-0.592	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.008	-0.004	21.138	-0.237	-0.237	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.914	-0.950	23.583	-12.272	-12.272	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.706	0.836	17.211	16.889	16.889	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.039	-0.016	18.807	-0.899	-0.899	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.116	-0.077	14.338	-0.619	-0.619	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.002	0.003	20.243	0.800	0.800	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.045	-0.045	22.335	-0.353	-0.353	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.818	0.901	24.186	12.126	12.126	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.019	-0.030	26.005	0.295	0.295	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.799	0.883	28.590	9.999	9.999	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.021	0.007	28.678	0.236	0.236	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.009	0.006	29.390	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.026	-0.012	32.396	0.144	0.144	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.897	-0.937	33.230	-9.126	-9.126	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.003	-0.002	34.092	-0.172	-0.172	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.018	-0.021	35.188	0.100	0.100	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.054	-0.039	32.331	-0.271	-0.271	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.934	0.963	30.965	9.327	9.327	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.051	0.079	30.482	-0.220	-0.220	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.044	-0.039	26.310	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.048	-0.024	22.650	0.262	0.262	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.047	-0.020	23.270	0.539	0.539	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.013	0.042	26.455	0.093	0.093	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.945	0.958	26.948	10.415	10.415	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	0.019	28.671	-0.123	-0.123	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.032	-0.028	28.157	0.055	0.055	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.032	0.012	31.286	0.120	0.120	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.009	0.003	28.865	-0.069	-0.069	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.028	-0.013	32.147	0.240	0.240	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.849	-0.912	32.054	-10.306	-10.306	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.016	-0.007	32.540	0.380	0.380	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.021	-0.026	30.303	0.254	0.254	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.838	0.919	33.646	9.108	9.108	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.083	-0.049	36.780	0.370	0.370	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.023	0.015	36.547	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.911	-0.955	37.630	-7.633	-7.633	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.092	-0.038	38.978	0.206	0.206	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.949	0.985	39.670	6.892	6.892	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.017	-0.011	41.185	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.063	0.023	40.813	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.057	-0.043	41.789	0.097	0.097	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.884	-0.939	42.952	-7.003	-7.003	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.026	0.035	38.410	0.040	0.040	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.059	-0.020	39.683	0.089	0.089	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.041	0.011	45.021	0.193	0.193	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.075	-0.002	48.420	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.945	0.978	50.783	6.265	6.265	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.028	0.003	44.922	0.115	0.115	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.932	0.983	47.517	6.714	6.714	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.043	-0.024	49.126	0.059	0.059	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.871	0.937	48.241	6.729	6.729	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.091	0.049	43.939	0.041	0.041	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.943	0.971	47.626	6.348	6.348	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.886	0.962	50.441	6.235	6.235	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.061	0.044	47.625	0.108	0.108	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.068	0.034	44.687	0.088	0.088	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.868	0.946	50.781	5.967	5.967	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.960	-0.984	53.807	-5.731	-5.731	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.016	0.000	53.913	0.051	0.051	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.096	-0.033	47.504	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.932	-0.969	47.992	-6.418	-6.418	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.030	-0.028	41.461	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.852	0.955	41.763	7.512	7.512	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.025	-0.034	37.113	-0.147	-0.147	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.053	0.041	35.810	0.096	0.096	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.059	0.026	29.577	0.123	0.123	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.014	-0.017	33.201	-0.120	-0.120	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.063	0.013	35.892	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.064	0.029	36.909	0.061	0.061	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.830	-0.887	37.256	-8.296	-8.296	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.021	-0.007	33.458	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.898	-0.947	36.889	-8.034	-8.034	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.898	-0.959	40.069	-7.395	-7.395	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.014	-0.005	34.765	0.078	0.078	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.033	0.012	36.328	0.061	0.061	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.983	1.005	39.176	6.878	6.878	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.046	-0.024	40.923	0.091	0.091	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.028	-0.005	34.100	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.002	-0.006	39.786	0.078	0.078	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	0.001	41.514	0.167	0.167	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.064	-0.022	40.332	0.208	0.208	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.020	-0.011	39.904	0.049	0.049	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.922	-0.960	41.744	-6.950	-6.950	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.761	0.881	45.072	7.124	7.124	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.097	-0.053	42.866	0.196	0.196	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.002	0.016	44.214	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.051	-0.013	38.214	-0.102	-0.102	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.019	-0.015	36.031	0.034	0.034	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.020	0.000	36.155	0.117	0.117	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.918	0.962	28.089	10.904	10.904	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.049	0.019	32.273	0.203	0.203	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.094	0.037	33.282	-0.310	-0.310	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.847	-0.941	31.011	-9.512	-9.512	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.094	-0.040	26.249	-0.582	-0.582	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.027	-0.006	28.340	-0.400	-0.400	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.028	0.023	30.061	-0.219	-0.219	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.848	0.936	25.205	11.760	11.760	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.032	-0.016	25.397	-0.353	-0.353	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.061	-0.064	26.048	-0.246	-0.246	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.053	-0.011	26.225	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.074	-0.025	21.692	-0.321	-0.321	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.020	-0.010	20.471	-0.539	-0.539	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.754	-0.871	24.506	-11.820	-11.820	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.024	-0.027	26.854	0.044	0.044	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.942	-0.958	27.394	-10.279	-10.279	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.055	-0.015	23.487	-0.310	-0.310	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.042	-0.005	26.543	-0.083	-0.083	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.870	0.946	28.812	9.886	9.886	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.030	-0.009	32.513	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.001	-0.014	34.056	0.211	0.211	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.001	-0.009	38.474	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.004	0.003	41.875	0.119	0.119	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.856	-0.952	44.976	-6.852	-6.852	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.889	0.944	48.426	5.841	5.841	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.953	-0.979	52.053	-5.565	-5.565	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.036	0.028	51.881	0.083	0.083	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.913	0.967	51.849	5.910	5.910	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.058	0.035	44.111	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.073	-0.031	47.074	0.096	0.096	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.026	-0.030	43.096	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.017	0.026	39.366	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.017	-0.005	36.736	0.018	0.018	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.039	0.001	30.772	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.004	-0.012	30.942	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.009	-0.014	25.260	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.937	0.991	25.828	11.796	11.796	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.025	-0.047	17.034	-0.370	-0.370	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.057	0.046	20.773	0.054	0.054	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.855	0.929	21.406	13.361	13.361	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.826	0.896	23.707	13.605	13.605	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.007	0.025	26.049	-0.276	-0.276	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.014	-0.029	23.511	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.007	-0.008	28.810	0.113	0.113	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.033	-0.006	25.697	-0.103	-0.103	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.013	0.005	27.405	0.069	0.069	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.010	-0.005	33.453	0.121	0.121	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.036	0.020	37.223	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.056	-0.044	40.473	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.026	0.023	44.206	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.802	-0.887	47.328	-6.602	-6.602	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.056	-0.026	50.167	0.065	0.065	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.042	-0.029	51.710	-0.086	-0.086	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.103	0.043	47.800	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.005	-0.002	49.564	-0.061	-0.061	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.007	-0.013	48.494	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.078	0.035	45.973	-0.110	-0.110	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.030	0.009	42.618	-0.129	-0.129	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.061	-0.040	42.173	-0.140	-0.140	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.019	0.017	43.391	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.020	0.015	38.636	-0.100	-0.100	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.030	0.027	36.667	-0.287	-0.287	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.016	-0.012	38.802	-0.111	-0.111	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.899	-0.954	39.674	-7.780	-7.780	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.081	-0.004	34.746	-0.217	-0.217	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.011	-0.010	34.984	-0.210	-0.210	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.006	-0.015	36.263	0.042	0.042	0.000	0.000	0.000	0.000
278	A	278	TRP	0	0.022	0.015	29.758	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.023	0.006	32.000	-0.240	-0.240	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.036	-0.010	32.824	-0.136	-0.136	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.857	-0.916	35.223	-8.408	-8.408	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.118	-0.074	30.040	-0.224	-0.224	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.066	-0.026	30.241	-0.144	-0.144	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.027	-0.003	27.378	-0.475	-0.475	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.811	-0.907	27.051	-11.165	-11.165	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.073	-0.039	26.336	0.338	0.338	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.038	0.000	29.555	-0.157	-0.157	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.811	-0.910	27.654	-11.018	-11.018	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.016	-0.024	30.579	0.073	0.073	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.019	0.010	30.080	0.182	0.182	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.030	-0.007	30.922	0.200	0.200	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.133	-0.061	32.099	0.297	0.297	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.899	-0.952	34.462	-8.841	-8.841	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.026	0.014	36.615	0.027	0.027	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.933	-0.971	38.419	-8.144	-8.144	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.047	0.016	39.887	0.250	0.250	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.035	-0.031	43.343	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.973	-0.979	45.487	-6.650	-6.650	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.747	-0.862	39.266	-8.259	-8.259	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.021	-0.019	41.856	0.022	0.022	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.030	-0.017	36.069	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.029	0.019	38.934	-0.104	-0.104	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.027	-0.010	40.133	0.054	0.054	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.042	-0.027	39.194	0.126	0.126	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.918	0.947	33.923	9.332	9.332	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.048	0.040	39.310	0.168	0.168	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.182	-0.089	41.221	0.213	0.213	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.021	-0.027	39.020	0.161	0.161	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.047	0.044	35.568	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.802	0.894	38.760	7.427	7.427	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.862	-0.911	36.994	-8.333	-8.333	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.018	0.004	36.693	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.006	-0.002	34.561	-0.233	-0.233	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.927	0.975	27.357	11.020	11.020	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.737	-0.854	29.890	-9.992	-9.992	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.020	-0.018	24.428	-0.103	-0.103	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.034	0.013	21.467	0.522	0.522	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.019	-0.005	24.232	0.285	0.285	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.811	-0.906	21.596	-13.476	-13.476	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.019	0.024	17.920	0.622	0.622	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.702	-0.827	18.323	-15.407	-15.407	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.995	1.005	13.971	21.145	21.145	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.011	-0.021	17.283	-0.308	-0.308	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.048	-0.019	14.823	-0.555	-0.555	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.865	-0.917	18.783	-13.020	-13.020	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.003	-0.024	22.197	0.348	0.348	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.943	-0.953	24.997	-10.311	-10.311	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.079	0.032	24.591	0.260	0.260	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.082	-0.071	22.836	0.300	0.300	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.011	0.010	25.412	0.305	0.305	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.999	-0.997	28.970	-10.151	-10.151	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.062	-0.044	25.713	0.380	0.380	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.063	-0.014	24.677	-0.026	-0.026	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.837	0.909	28.125	10.001	10.001	0.000	0.000	0.000	0.000
335	A	335	ASP	-2	-1.810	-1.897	30.868	-19.947	-19.947	0.000	0.000	0.000	0.000

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