FMO DATABASE

FMODB ID: 899ZY

Calculation Name: 3CYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CYV

Chain ID: A

ChEMBL ID:

UniProt ID: Q83PB7

Base Structure: X-ray

Registration Date: 2023-09-21

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5792930.862261
FMO2-HF: Nuclear repulsion	5654818.573427
FMO2-HF: Total energy	-138112.288835
FMO2-MP2: Total energy	-138511.594689

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-6.604	-0.28499999999999	0.623	-3.306	-3.634	0.024

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.926 / q_NPA : -0.967

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	5	LYS	1	0.877	0.964	3.172	-35.813	-32.979	0.088	-1.353	-1.568	-0.001
4	A	6	ASN	0	-0.024	-0.008	5.629	-2.246	-2.246	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.813	-0.925	8.460	34.581	34.581	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.856	0.925	9.968	-19.621	-19.621	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.032	0.026	13.479	-0.672	-0.672	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.042	0.004	9.114	-0.887	-0.887	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.817	0.908	12.113	-22.473	-22.473	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.048	0.020	14.522	-1.100	-1.100	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.005	-0.006	16.337	-1.048	-1.048	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.040	-0.012	13.694	-0.613	-0.613	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.879	0.931	17.901	-13.951	-13.951	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.029	-0.013	14.031	0.570	0.570	0.000	0.000	0.000	0.000
15	A	17	PRO	0	0.011	-0.027	17.966	0.313	0.313	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.028	0.005	15.211	1.688	1.688	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.834	-0.919	15.782	17.361	17.361	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.036	-0.007	18.103	-0.911	-0.911	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.035	-0.017	18.689	0.694	0.694	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.029	0.000	16.706	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.005	-0.024	18.566	-0.872	-0.872	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.007	-0.028	18.352	0.488	0.488	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.005	0.022	20.387	-0.724	-0.724	0.000	0.000	0.000	0.000
24	A	26	MET	0	0.013	0.016	22.840	0.230	0.230	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.940	0.963	24.104	-11.433	-11.433	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.086	0.052	17.920	-0.642	-0.642	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.077	0.050	21.311	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.001	-0.018	23.233	-0.256	-0.256	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.859	0.894	27.009	-8.975	-8.975	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.011	0.024	23.929	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.044	-0.002	23.289	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	34	PRO	0	0.003	0.010	27.806	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.761	-0.888	23.939	10.969	10.969	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.048	0.041	24.735	-0.270	-0.270	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.849	0.908	26.601	-9.004	-9.004	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.003	0.019	28.325	-0.231	-0.231	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.077	0.037	23.775	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.920	0.948	27.047	-9.756	-9.756	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.037	-0.021	29.024	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.047	-0.021	26.431	0.066	0.066	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.006	0.009	27.553	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.004	0.025	29.413	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.829	-0.927	32.463	8.965	8.965	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.045	-0.042	27.650	0.252	0.252	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.025	0.013	29.002	0.551	0.551	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.019	0.007	29.009	0.339	0.339	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.060	-0.019	24.742	0.320	0.320	0.000	0.000	0.000	0.000
48	A	50	CYS	0	-0.092	-0.025	24.539	0.585	0.585	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.925	0.976	24.139	-9.823	-9.823	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.007	0.010	23.872	0.474	0.474	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.045	0.018	18.692	0.232	0.232	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.859	-0.931	18.888	13.566	13.566	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.017	-0.018	19.535	0.277	0.277	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.023	0.023	20.248	0.048	0.048	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.010	0.024	14.816	0.642	0.642	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.792	-0.879	17.456	13.841	13.841	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.028	-0.037	19.009	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.069	-0.062	15.804	-0.162	-0.162	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.004	-0.016	13.067	0.557	0.557	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.118	-0.048	16.621	-0.275	-0.275	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.015	-0.016	18.881	-0.235	-0.235	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.046	0.027	13.166	-0.334	-0.334	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.875	0.963	15.757	-14.668	-14.668	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.812	0.900	18.530	-11.836	-11.836	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.014	-0.010	20.419	-0.567	-0.567	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.023	0.023	16.985	0.573	0.573	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.032	0.002	17.439	-0.180	-0.180	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.743	-0.867	14.494	18.654	18.654	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.011	-0.013	13.621	1.506	1.506	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.022	0.025	13.763	-1.468	-1.468	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.025	-0.003	15.190	0.716	0.716	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.000	0.026	16.641	-0.584	-0.584	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.003	0.006	17.797	-0.766	-0.766	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.051	-0.014	21.106	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.809	-0.921	23.462	10.171	10.171	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.038	-0.007	26.508	0.240	0.240	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.060	-0.054	28.111	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.034	0.024	25.228	-0.288	-0.288	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.021	0.007	27.178	-0.165	-0.165	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.013	-0.018	29.520	-0.225	-0.225	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.900	-0.949	31.056	9.236	9.236	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.041	0.002	29.993	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.073	-0.032	32.044	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.001	0.004	35.131	-0.257	-0.257	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.013	0.004	37.147	-0.218	-0.218	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.014	-0.007	38.199	-0.219	-0.219	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.021	0.015	33.146	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	90	TYR	0	0.004	0.007	36.234	0.073	0.073	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.008	-0.033	31.320	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.889	-0.930	36.164	7.428	7.428	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.087	-0.040	37.193	0.025	0.025	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.042	-0.024	38.132	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.931	-0.974	41.059	7.109	7.109	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.020	0.008	38.328	0.086	0.086	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.068	-0.033	35.076	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.928	0.986	37.255	-7.094	-7.094	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.032	0.004	35.145	0.174	0.174	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.069	-0.026	40.783	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.050	-0.023	42.349	-0.260	-0.260	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.021	-0.008	42.019	0.152	0.152	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.006	-0.003	39.870	-0.148	-0.148	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.021	-0.018	42.964	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.040	-0.020	46.508	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.986	0.989	45.051	-6.863	-6.863	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.006	0.010	45.257	0.132	0.132	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.777	-0.884	43.653	7.157	7.157	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.019	0.010	40.241	0.210	0.210	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.946	-0.992	40.753	7.477	7.477	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.875	0.921	41.782	-6.830	-6.830	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.025	0.031	37.148	0.093	0.093	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.030	-0.015	35.602	0.017	0.017	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.032	-0.028	30.502	0.086	0.086	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.008	0.009	29.141	0.014	0.014	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.866	-0.944	25.714	12.597	12.597	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.077	-0.058	22.626	0.142	0.142	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.839	-0.945	19.577	16.108	16.108	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.955	-0.959	23.070	10.685	10.685	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.765	-0.875	26.523	10.552	10.552	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.103	-0.044	24.849	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.066	0.035	22.452	0.604	0.604	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.037	-0.026	21.664	0.390	0.390	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.013	-0.009	21.018	0.469	0.469	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.048	-0.006	18.089	1.297	1.297	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.016	0.004	16.701	1.247	1.247	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.044	0.038	16.305	0.852	0.852	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.033	0.009	12.953	0.889	0.889	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.884	0.929	12.166	-15.792	-15.792	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.042	-0.022	11.523	1.296	1.296	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.062	0.000	11.929	0.929	0.929	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.808	0.925	4.318	-43.701	-43.574	-0.001	-0.022	-0.103	0.000
131	A	133	HIS	0	-0.061	-0.025	7.413	4.312	4.312	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.842	-0.938	8.514	19.739	19.739	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.073	-0.037	8.440	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.874	0.950	5.450	-27.736	-27.736	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.014	-0.016	3.754	0.751	0.891	0.002	-0.084	-0.058	0.000
136	A	138	GLU	-1	-0.976	-0.996	4.520	22.298	22.448	-0.001	-0.019	-0.130	0.000
137	A	139	VAL	0	-0.016	-0.007	8.085	-1.075	-1.075	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.030	-0.001	8.969	1.241	1.241	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.011	0.004	9.920	-2.492	-2.492	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.048	-0.025	12.178	0.484	0.484	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.065	0.011	15.429	-0.547	-0.547	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.039	-0.029	17.449	-0.370	-0.370	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.054	0.005	21.183	-0.208	-0.208	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.028	0.021	24.661	0.015	0.015	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.026	-0.027	27.924	0.180	0.180	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.054	0.010	29.566	-0.243	-0.243	0.000	0.000	0.000	0.000
147	A	149	TRP	0	0.095	0.017	32.347	-0.236	-0.236	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.057	0.002	31.914	-0.174	-0.174	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.027	0.019	29.494	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.048	0.006	33.770	-0.208	-0.208	0.000	0.000	0.000	0.000
151	A	153	THR	0	0.006	0.002	36.785	-0.336	-0.336	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.054	0.000	34.352	-0.187	-0.187	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.018	0.023	35.729	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.002	0.029	38.813	-0.183	-0.183	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.839	-0.931	41.310	6.984	6.984	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.028	0.013	41.233	-0.170	-0.170	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.074	0.019	38.816	0.041	0.041	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.038	-0.018	38.537	0.138	0.138	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.017	-0.005	40.011	-0.244	-0.244	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.949	0.963	42.118	-6.438	-6.438	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.033	-0.030	44.411	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.004	0.000	38.800	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.033	-0.030	44.262	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.004	0.011	45.567	-0.163	-0.163	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.062	0.041	40.579	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.901	0.950	43.842	-7.276	-7.276	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.947	0.997	46.316	-6.234	-6.234	0.000	0.000	0.000	0.000
168	A	170	MET	0	-0.006	0.001	44.358	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.021	-0.015	42.183	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.115	-0.075	46.006	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.051	-0.021	49.425	-0.153	-0.153	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.923	-0.964	48.394	6.585	6.585	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.025	0.013	45.715	0.171	0.171	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.004	-0.008	44.460	0.198	0.198	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.019	0.019	44.147	0.182	0.182	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.020	0.014	40.171	0.183	0.183	0.000	0.000	0.000	0.000
177	A	179	HIS	0	0.031	0.038	40.123	0.375	0.375	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.024	0.004	39.316	0.218	0.218	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.011	-0.021	37.688	0.224	0.224	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.032	-0.010	35.741	0.261	0.261	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.884	-0.956	34.608	9.489	9.489	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.818	0.937	33.925	-7.998	-7.998	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.002	0.010	32.427	0.353	0.353	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.026	0.022	30.437	0.430	0.430	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.924	0.956	29.035	-8.923	-8.923	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.012	-0.012	28.286	0.370	0.370	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.026	0.018	25.241	0.482	0.482	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.022	0.015	24.446	0.631	0.631	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.022	-0.010	23.212	0.751	0.751	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.005	-0.009	22.610	0.778	0.778	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.029	-0.002	20.290	0.604	0.604	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.056	0.026	18.660	1.658	1.658	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.038	-0.033	17.594	1.213	1.213	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.046	0.023	16.925	1.677	1.677	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.007	-0.001	13.738	1.413	1.413	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.870	0.951	12.873	-15.168	-15.168	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.054	-0.014	13.145	1.266	1.266	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.017	-0.008	10.084	0.366	0.366	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.000	0.003	10.071	2.173	2.173	0.000	0.000	0.000	0.000
200	A	202	GLN	0	-0.024	-0.015	5.854	-1.535	-1.535	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.030	0.009	10.891	0.042	0.042	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.013	-0.001	14.349	-0.310	-0.310	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.054	-0.004	17.834	-0.588	-0.588	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.019	0.016	21.315	-0.256	-0.256	0.000	0.000	0.000	0.000
205	A	207	PHE	0	-0.051	-0.029	23.145	-0.400	-0.400	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.694	-0.884	27.635	9.425	9.425	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.010	-0.020	30.322	-0.290	-0.290	0.000	0.000	0.000	0.000
208	A	210	TRP	0	-0.027	-0.025	32.602	-0.288	-0.288	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.056	0.033	34.720	-0.262	-0.262	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.010	-0.003	36.229	-0.183	-0.183	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.061	-0.002	38.209	-0.232	-0.232	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.044	-0.017	38.608	-0.295	-0.295	0.000	0.000	0.000	0.000
213	A	215	THR	0	0.001	0.014	41.982	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.120	0.036	41.225	0.172	0.172	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.844	0.904	41.245	-6.732	-6.732	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.753	-0.900	42.067	7.277	7.277	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.009	0.003	33.117	0.115	0.115	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.024	0.000	37.319	0.358	0.358	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.049	-0.021	37.752	0.110	0.110	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.025	-0.031	38.843	0.094	0.094	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.024	0.001	34.516	0.192	0.192	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.054	0.017	31.761	0.212	0.212	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.004	0.019	32.451	0.356	0.356	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.008	-0.038	32.736	0.244	0.244	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.004	-0.002	27.850	0.210	0.210	0.000	0.000	0.000	0.000
226	A	228	HIS	0	0.002	0.009	27.965	0.210	0.210	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.957	0.973	28.106	-9.960	-9.960	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.030	-0.005	24.336	0.249	0.249	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.002	-0.011	23.126	0.580	0.580	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.936	-0.962	23.760	11.875	11.875	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.072	-0.034	25.020	0.033	0.033	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.049	-0.013	20.108	0.306	0.306	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.036	-0.001	15.986	-0.209	-0.209	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.969	0.979	15.403	-17.966	-17.966	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.965	-0.987	12.238	24.506	24.506	0.000	0.000	0.000	0.000
236	A	238	ASN	0	0.023	0.004	11.412	-2.024	-2.024	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.864	-0.911	5.705	53.975	53.975	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.006	0.012	6.267	6.472	6.472	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.879	0.939	2.502	-74.708	-71.640	0.535	-1.828	-1.775	0.025
240	A	242	ARG	1	0.962	0.992	8.809	-31.893	-31.893	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.035	-0.023	11.814	1.162	1.162	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.003	-0.008	12.943	-1.424	-1.424	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.024	0.018	16.270	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.037	-0.010	19.801	-0.415	-0.415	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.012	0.003	22.291	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	248	PHE	0	0.018	-0.009	25.907	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.020	0.009	28.108	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.936	0.980	31.877	-9.006	-9.006	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.001	-0.011	33.266	-0.231	-0.231	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.012	0.008	35.194	-0.225	-0.225	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.041	0.018	34.797	0.180	0.180	0.000	0.000	0.000	0.000
252	A	254	GLN	0	0.012	-0.012	35.873	0.190	0.190	0.000	0.000	0.000	0.000
253	A	255	TRP	0	-0.031	0.010	35.765	-0.190	-0.190	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.010	-0.011	31.353	0.135	0.135	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.847	-0.927	32.689	9.093	9.093	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.006	0.003	33.782	0.150	0.150	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.027	-0.021	29.948	0.160	0.160	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.050	0.036	28.759	0.386	0.386	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.940	-0.965	28.836	10.294	10.294	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.094	-0.054	26.910	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.035	0.028	26.013	0.043	0.043	0.000	0.000	0.000	0.000
262	A	264	CYS	0	-0.105	-0.051	23.199	0.412	0.412	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.851	-0.906	18.832	16.373	16.373	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.010	-0.032	21.242	-0.256	-0.256	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.017	0.003	23.017	-0.209	-0.209	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.027	-0.008	26.289	0.176	0.176	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.026	-0.019	27.110	-0.463	-0.463	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.790	-0.911	29.898	9.476	9.476	0.000	0.000	0.000	0.000
269	A	271	TRP	0	0.013	0.016	32.613	0.081	0.081	0.000	0.000	0.000	0.000
270	A	272	THR	0	-0.058	-0.015	35.128	-0.334	-0.334	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.063	-0.037	34.387	-0.238	-0.238	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.863	-0.937	35.132	8.815	8.815	0.000	0.000	0.000	0.000
273	A	275	ILE	0	0.065	0.027	30.005	0.116	0.116	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.062	0.031	32.680	0.172	0.172	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.957	-0.975	34.472	8.508	8.508	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.015	-0.005	31.855	0.013	0.013	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.856	0.977	28.220	-10.754	-10.754	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.897	0.953	31.401	-8.170	-8.170	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.759	0.878	34.200	-9.021	-9.021	0.000	0.000	0.000	0.000
280	A	282	VAL	0	0.012	0.025	29.856	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.035	0.009	28.442	0.365	0.365	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.139	-0.054	27.229	0.804	0.804	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.885	0.926	27.250	-10.472	-10.472	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.014	0.028	24.483	0.391	0.391	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.024	0.021	21.540	-0.284	-0.284	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.003	-0.009	23.540	-0.271	-0.271	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.045	-0.014	21.157	1.250	1.250	0.000	0.000	0.000	0.000
288	A	290	GLY	0	-0.049	-0.067	24.692	-0.328	-0.328	0.000	0.000	0.000	0.000
289	A	291	ASN	0	-0.077	-0.041	26.623	-0.233	-0.233	0.000	0.000	0.000	0.000
290	A	292	MET	0	0.041	0.044	29.881	-0.310	-0.310	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.797	-0.910	31.689	8.852	8.852	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.024	-0.015	31.214	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.010	0.005	32.787	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.014	0.006	34.087	-0.252	-0.252	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.019	-0.014	29.380	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.001	-0.009	33.633	0.010	0.010	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.039	-0.005	36.908	-0.223	-0.223	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.023	0.001	36.731	0.149	0.149	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.080	0.030	33.912	0.042	0.042	0.000	0.000	0.000	0.000
300	A	302	ALA	0	0.016	0.004	34.668	0.139	0.139	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.859	0.945	36.295	-8.183	-8.183	0.000	0.000	0.000	0.000
302	A	304	ILE	0	0.030	0.013	31.449	0.125	0.125	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.898	-0.960	30.894	9.980	9.980	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.919	-0.967	32.298	8.244	8.244	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.844	-0.928	33.433	8.609	8.609	0.000	0.000	0.000	0.000
306	A	308	VAL	0	-0.041	-0.009	27.539	0.195	0.195	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.013	-0.018	30.147	0.213	0.213	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.024	-0.006	31.900	-0.065	-0.065	0.000	0.000	0.000	0.000
309	A	311	ILE	0	-0.016	-0.012	29.648	0.068	0.068	0.000	0.000	0.000	0.000
310	A	312	LEU	0	-0.080	-0.026	25.594	0.314	0.314	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.031	0.046	29.444	0.180	0.180	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.011	-0.004	32.495	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	315	PHE	0	-0.028	-0.019	25.699	0.051	0.051	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.004	-0.040	28.389	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	317	HIS	0	-0.003	-0.035	27.417	0.597	0.597	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.061	-0.047	26.692	0.075	0.075	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.697	-0.817	20.715	14.662	14.662	0.000	0.000	0.000	0.000
318	A	320	GLY	0	-0.024	0.006	21.554	0.564	0.564	0.000	0.000	0.000	0.000
319	A	321	HIS	0	0.029	0.012	21.971	-0.290	-0.290	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.038	0.024	19.118	0.722	0.722	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.015	0.018	21.610	-0.552	-0.552	0.000	0.000	0.000	0.000
322	A	324	ASN	0	0.063	0.043	22.364	0.046	0.046	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.018	-0.002	25.194	-0.448	-0.448	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.047	0.026	27.836	0.205	0.205	0.000	0.000	0.000	0.000
325	A	327	HIS	0	-0.087	-0.062	30.096	-0.196	-0.196	0.000	0.000	0.000	0.000
326	A	328	GLY	0	-0.059	-0.035	28.118	0.139	0.139	0.000	0.000	0.000	0.000
327	A	329	ILE	0	0.069	0.037	26.068	-0.380	-0.380	0.000	0.000	0.000	0.000
328	A	330	HIS	0	0.009	0.009	29.982	0.077	0.077	0.000	0.000	0.000	0.000
329	A	331	GLN	0	-0.060	-0.046	32.230	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.844	-0.930	33.259	8.219	8.219	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.065	-0.006	31.329	-0.129	-0.129	0.000	0.000	0.000	0.000
332	A	334	PRO	0	0.051	0.020	32.115	0.193	0.193	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.029	0.002	28.017	0.212	0.212	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.899	-0.955	28.131	9.669	9.669	0.000	0.000	0.000	0.000
335	A	337	HIS	0	-0.037	-0.036	29.674	-0.060	-0.060	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.006	0.016	26.280	0.077	0.077	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.015	-0.001	25.185	0.351	0.351	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.019	0.012	26.238	0.207	0.207	0.000	0.000	0.000	0.000
339	A	341	PHE	0	0.023	0.000	24.949	0.121	0.121	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.026	-0.035	21.296	0.197	0.197	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.915	-0.957	23.076	13.469	13.469	0.000	0.000	0.000	0.000
342	A	344	ALA	0	-0.028	-0.006	24.916	0.024	0.024	0.000	0.000	0.000	0.000
343	A	345	VAL	0	0.010	0.000	22.472	-0.027	-0.027	0.000	0.000	0.000	0.000
344	A	346	HIS	1	0.861	0.949	18.229	-15.111	-15.111	0.000	0.000	0.000	0.000
345	A	347	ARG	1	0.956	0.986	22.492	-10.770	-10.770	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.021	-0.018	25.300	-0.158	-0.158	0.000	0.000	0.000	0.000
347	A	349	SER	0	-0.009	-0.043	23.146	-0.093	-0.093	0.000	0.000	0.000	0.000
348	A	350	GLU	-1	-0.863	-0.943	22.702	12.819	12.819	0.000	0.000	0.000	0.000
349	A	351	GLN	0	-0.101	-0.038	24.043	-0.229	-0.229	0.000	0.000	0.000	0.000
350	A	352	TYR	0	-0.079	-0.015	26.079	-0.338	-0.338	0.000	0.000	0.000	0.000
351	A	353	HIS	1	0.852	0.925	21.760	-13.841	-13.841	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.919	0.980	23.302	-10.757	-10.757	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)