FMO DATABASE

FMODB ID: 3JMLL

Calculation Name: 3CWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q1CZR7

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5281454.515979
FMO2-HF: Nuclear repulsion	5147336.220654
FMO2-HF: Total energy	-134118.295325
FMO2-MP2: Total energy	-134510.277009

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.328	-2.314	5.044	-3.591	-4.466	0.005

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.021

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	10	ILE	0	0.024	0.014	3.827	1.683	2.708	-0.002	-0.446	-0.576	0.002
4	A	11	VAL	0	0.046	0.032	2.057	0.424	0.838	1.482	-0.710	-1.186	0.001
5	A	12	GLU	-1	-0.798	-0.908	3.038	0.774	2.188	0.421	-0.734	-1.101	0.007
6	A	13	ASN	0	-0.137	-0.075	4.993	-1.586	-1.546	-0.001	-0.010	-0.029	0.000
7	A	14	VAL	0	0.014	0.007	6.950	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.850	0.903	6.210	-0.610	-0.610	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.941	0.984	8.771	-1.077	-1.077	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.877	0.933	10.710	-0.461	-0.461	0.000	0.000	0.000	0.000
11	A	18	PRO	0	0.109	0.063	12.069	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.063	0.034	13.610	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.096	-0.055	14.783	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	21	TYR	0	-0.048	-0.018	10.915	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	22	CYS	0	-0.036	-0.020	14.954	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.007	0.012	17.320	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.832	-0.924	20.009	0.072	0.072	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.021	0.000	16.732	0.000	0.000	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.096	0.053	19.395	0.003	0.003	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.796	-0.882	22.167	0.000	0.000	0.000	0.000	0.000	0.000
21	A	28	TYR	0	0.024	0.028	22.149	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.016	0.010	19.654	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	30	LEU	0	-0.010	0.006	19.078	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	31	HIS	0	-0.016	-0.025	20.232	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	32	HIS	0	-0.046	-0.029	19.478	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.006	0.022	14.574	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	34	VAL	0	0.002	0.020	17.575	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.029	-0.024	20.534	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	36	PHE	0	0.059	0.021	15.817	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.005	0.011	16.914	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.016	-0.009	19.548	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.877	-0.956	21.274	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.071	-0.026	17.652	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.026	0.005	21.007	0.002	0.002	0.000	0.000	0.000	0.000
35	A	42	TYR	0	-0.016	-0.001	24.087	0.009	0.009	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.810	-0.870	23.020	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.865	-0.953	22.555	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.009	0.000	25.886	0.008	0.008	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.734	0.848	26.911	0.127	0.127	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.771	0.869	24.834	0.168	0.168	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.030	0.030	29.944	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.808	-0.866	27.088	-0.132	-0.132	0.000	0.000	0.000	0.000
43	A	50	CYS	0	-0.089	-0.040	26.718	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.813	0.880	28.804	0.104	0.104	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.826	-0.904	30.423	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.031	0.011	25.996	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.046	-0.028	26.948	0.012	0.012	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.023	0.023	23.928	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.873	-0.930	25.319	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.001	0.001	24.922	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.045	0.030	25.415	0.003	0.003	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.011	-0.019	26.796	0.005	0.005	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.857	-0.906	22.822	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.012	0.008	23.234	0.005	0.005	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.102	-0.063	20.698	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.006	-0.005	20.331	0.007	0.007	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.012	-0.009	20.133	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.015	0.001	21.103	0.016	0.016	0.000	0.000	0.000	0.000
59	A	66	PHE	0	0.000	-0.009	21.908	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.036	-0.005	23.836	0.009	0.009	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.022	-0.016	25.634	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.024	0.002	25.633	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.782	0.862	27.674	0.127	0.127	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.053	-0.039	25.398	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.003	0.026	20.509	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	73	THR	0	0.020	-0.004	19.653	0.006	0.006	0.000	0.000	0.000	0.000
67	A	74	ALA	0	0.069	0.027	17.849	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.831	-0.895	15.544	-0.405	-0.405	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.009	-0.019	14.539	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	77	LEU	0	0.002	0.004	14.622	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.037	0.028	10.619	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.876	0.927	9.925	0.281	0.281	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.012	0.000	10.009	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.019	-0.010	9.541	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.040	-0.020	5.386	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.023	-0.015	6.181	-0.440	-0.440	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.032	-0.018	8.628	0.192	0.192	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.038	0.010	11.136	0.065	0.065	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.048	-0.028	10.327	0.095	0.095	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.043	-0.036	13.024	0.022	0.022	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.067	0.045	15.847	0.025	0.025	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.868	0.962	11.408	0.422	0.422	0.000	0.000	0.000	0.000
83	A	90	PRO	0	0.006	0.005	13.344	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.051	0.003	16.560	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	92	GLY	0	-0.006	-0.009	19.611	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.854	-0.906	20.565	-0.179	-0.179	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.024	0.004	19.353	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	95	TRP	0	0.048	0.023	17.263	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.040	0.017	17.300	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	97	TRP	0	-0.013	0.018	14.459	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.900	-0.948	16.465	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.047	-0.038	15.855	0.047	0.047	0.000	0.000	0.000	0.000
93	A	100	MET	0	0.016	0.003	14.251	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	101	LEU	0	0.031	0.028	13.262	0.004	0.004	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.034	0.013	7.413	0.008	0.008	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.012	-0.008	9.039	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	104	SER	0	-0.025	-0.038	11.079	0.055	0.055	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.021	0.017	9.616	0.039	0.039	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.021	0.027	6.932	0.027	0.027	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.028	-0.011	8.035	0.211	0.211	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.044	-0.029	10.856	0.026	0.026	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.006	0.001	11.225	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.915	0.961	13.024	0.038	0.038	0.000	0.000	0.000	0.000
104	A	111	TYR	0	0.002	-0.008	8.429	0.051	0.051	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.018	-0.015	14.583	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.014	-0.003	14.107	0.016	0.016	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.762	-0.856	16.868	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.017	-0.014	17.344	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	116	TRP	0	0.006	-0.015	21.675	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.039	-0.008	25.036	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.816	-0.874	26.788	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	119	GLY	0	-0.001	0.002	29.819	0.005	0.005	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.853	0.917	26.104	0.149	0.149	0.000	0.000	0.000	0.000
114	A	121	GLN	0	0.034	-0.003	23.745	0.008	0.008	0.000	0.000	0.000	0.000
115	A	122	TRP	0	-0.073	-0.033	16.476	0.030	0.030	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.790	0.841	18.665	0.159	0.159	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.031	-0.016	12.515	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	125	MET	0	0.017	0.016	14.529	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.028	0.004	10.824	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.913	-0.952	9.792	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	128	HIS	0	-0.045	-0.026	8.247	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.013	0.011	6.834	0.195	0.195	0.000	0.000	0.000	0.000
123	A	130	HIS	0	-0.048	-0.052	2.057	-4.009	-3.888	3.144	-1.691	-1.574	-0.005
124	A	131	PRO	0	0.014	0.018	5.874	0.324	0.324	0.000	0.000	0.000	0.000
125	A	132	GLN	0	-0.043	-0.025	8.382	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.008	0.000	9.647	0.103	0.103	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.956	-0.992	10.978	-0.437	-0.437	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.016	0.011	12.851	0.020	0.020	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.019	-0.012	15.567	0.022	0.022	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.006	0.004	19.308	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	VAL	0	-0.025	-0.003	22.725	0.004	0.004	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.045	-0.009	25.174	0.002	0.002	0.000	0.000	0.000	0.000
133	A	140	PRO	0	0.001	-0.016	28.775	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	MET	0	-0.016	0.005	28.363	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.761	-0.839	26.082	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.017	-0.025	29.542	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	MET	0	-0.021	0.019	28.107	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.028	-0.014	26.463	0.008	0.008	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.032	-0.016	29.753	0.009	0.009	0.000	0.000	0.000	0.000
140	A	147	SER	0	-0.006	0.001	30.757	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.011	-0.005	30.510	0.003	0.003	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.757	-0.848	31.395	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.801	0.891	24.958	0.165	0.165	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.029	0.008	25.746	0.011	0.011	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.032	0.000	19.268	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.828	0.910	21.298	0.148	0.148	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.009	0.014	15.695	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.020	-0.011	17.848	0.017	0.017	0.000	0.000	0.000	0.000
149	A	156	PHE	0	0.046	0.007	14.810	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.030	0.005	15.903	0.023	0.023	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.007	0.014	15.679	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.749	-0.850	12.290	0.193	0.193	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.026	0.006	15.140	0.022	0.022	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.096	-0.057	14.395	0.028	0.028	0.000	0.000	0.000	0.000
155	A	162	ILE	0	-0.061	-0.028	11.407	0.040	0.040	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.057	-0.033	14.912	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.953	-0.964	19.028	0.080	0.080	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.033	-0.019	22.419	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.034	-0.001	19.545	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.030	0.000	23.132	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	168	PHE	0	0.034	0.005	20.539	0.001	0.001	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.782	-0.890	26.641	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.865	0.876	28.886	0.024	0.024	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.021	0.036	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.697	0.790	27.281	0.004	0.004	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.006	0.021	24.815	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.011	0.001	28.603	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.900	0.954	31.987	0.020	0.020	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.905	0.961	25.125	0.064	0.064	0.000	0.000	0.000	0.000
170	A	177	CYS	0	-0.039	-0.020	28.988	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	178	ASN	0	0.022	0.010	30.576	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.887	-0.943	30.533	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.018	-0.014	26.995	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.013	-0.002	30.712	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	182	ALA	0	-0.008	0.000	33.854	0.001	0.001	0.000	0.000	0.000	0.000
176	A	183	LEU	0	-0.047	-0.026	31.730	0.002	0.002	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.028	-0.012	31.153	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	185	PRO	0	0.020	0.018	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	186	GLY	0	-0.012	-0.003	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.002	0.011	29.393	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.876	0.945	33.527	0.072	0.072	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.027	0.014	29.611	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.031	-0.020	30.833	0.008	0.008	0.000	0.000	0.000	0.000
184	A	191	PHE	0	0.024	0.009	28.071	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.006	-0.008	29.901	0.005	0.005	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.763	-0.861	29.866	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	194	LEU	0	0.038	-0.002	27.976	0.004	0.004	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.014	0.004	30.835	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.776	0.860	33.765	0.029	0.029	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.004	0.023	35.581	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.839	-0.876	35.722	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.914	0.936	32.142	0.070	0.070	0.000	0.000	0.000	0.000
193	A	200	THR	0	0.017	0.034	34.912	0.003	0.003	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.030	-0.028	34.618	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	202	TRP	0	0.028	0.010	32.514	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	HIS	0	-0.029	-0.032	35.851	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.008	0.011	37.487	0.004	0.004	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.006	0.008	39.055	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	206	GLY	0	0.068	0.034	41.066	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.012	-0.002	38.553	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	VAL	0	0.021	-0.011	37.540	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.035	0.024	39.919	0.003	0.003	0.000	0.000	0.000	0.000
203	A	210	GLN	0	0.052	0.028	41.781	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	TRP	0	0.000	-0.012	34.688	0.000	0.000	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.002	-0.007	41.196	0.002	0.002	0.000	0.000	0.000	0.000
206	A	213	HIS	0	0.044	0.039	43.781	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	VAL	0	0.013	0.007	41.674	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.121	-0.061	39.890	0.002	0.002	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.029	-0.043	43.917	0.002	0.002	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.888	-0.928	46.952	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.045	-0.013	48.542	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	ARG	1	0.738	0.830	47.310	0.016	0.016	0.000	0.000	0.000	0.000
213	A	220	PRO	0	0.034	0.027	52.049	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	221	GLN	0	-0.032	-0.038	49.381	0.001	0.001	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.031	-0.020	53.871	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.078	-0.056	51.054	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.009	0.010	53.748	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	GLU	-1	-0.864	-0.926	49.476	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	226	PRO	0	-0.038	0.006	46.808	0.001	0.001	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.016	0.003	49.385	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	VAL	0	-0.005	-0.016	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.018	-0.020	44.677	0.001	0.001	0.000	0.000	0.000	0.000
223	A	230	ASP	-1	-0.786	-0.862	40.273	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	231	PHE	0	0.026	0.019	41.256	0.002	0.002	0.000	0.000	0.000	0.000
225	A	232	THR	0	-0.008	-0.021	37.664	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	233	TRP	0	-0.003	0.000	37.899	0.002	0.002	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.895	-0.949	36.566	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	235	GLY	0	0.015	0.013	35.045	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.061	-0.035	32.715	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	237	ARG	1	0.871	0.909	34.837	0.070	0.070	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.048	-0.039	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	GLN	0	0.019	0.012	35.146	0.002	0.002	0.000	0.000	0.000	0.000
233	A	240	CYS	0	-0.096	-0.056	39.328	0.002	0.002	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.044	0.034	42.009	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.032	-0.029	44.299	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	GLN	0	0.030	0.006	47.091	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	TRP	0	-0.007	-0.015	49.081	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	CYS	0	-0.024	0.005	50.633	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.947	-0.972	53.448	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.834	-0.907	51.758	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.847	-0.916	53.294	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.860	-0.900	47.664	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.069	-0.054	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	251	THR	0	-0.047	-0.022	41.525	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.006	0.004	40.630	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.035	-0.012	36.774	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	SER	0	0.014	-0.010	35.752	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	PHE	0	0.011	-0.002	31.162	0.001	0.001	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.008	0.000	29.899	0.001	0.001	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.018	-0.022	26.144	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.013	0.016	27.138	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	259	VAL	0	0.055	0.052	24.475	0.005	0.005	0.000	0.000	0.000	0.000
253	A	260	ARG	1	0.941	0.961	27.850	0.029	0.029	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.028	-0.012	30.398	0.002	0.002	0.000	0.000	0.000	0.000
255	A	262	VAL	0	0.019	0.007	31.560	0.002	0.002	0.000	0.000	0.000	0.000
256	A	263	ARG	1	0.811	0.879	33.060	0.009	0.009	0.000	0.000	0.000	0.000
257	A	264	HIS	0	0.023	0.017	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.078	0.015	35.663	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.032	-0.013	37.540	0.001	0.001	0.000	0.000	0.000	0.000
260	A	267	HIS	0	0.050	0.020	34.823	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	VAL	0	0.031	0.020	38.563	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	LYS	1	0.828	0.890	41.000	0.023	0.023	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.034	0.022	42.605	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	VAL	0	0.030	0.012	42.728	0.001	0.001	0.000	0.000	0.000	0.000
265	A	272	THR	0	-0.008	0.002	44.691	0.001	0.001	0.000	0.000	0.000	0.000
266	A	273	GLN	0	0.016	0.002	47.009	0.002	0.002	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.006	0.017	48.227	0.001	0.001	0.000	0.000	0.000	0.000
268	A	275	LEU	0	0.044	0.038	49.550	0.001	0.001	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.877	0.909	50.208	0.016	0.016	0.000	0.000	0.000	0.000
270	A	277	GLY	0	-0.026	-0.022	52.710	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.022	-0.009	54.135	0.000	0.000	0.000	0.000	0.000	0.000
272	A	279	LEU	0	0.047	0.024	54.362	0.001	0.001	0.000	0.000	0.000	0.000
273	A	280	ALA	0	-0.017	0.020	57.069	0.001	0.001	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.937	0.964	58.181	0.019	0.019	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.008	0.002	58.298	0.001	0.001	0.000	0.000	0.000	0.000
276	A	283	SER	0	-0.018	-0.019	61.004	0.001	0.001	0.000	0.000	0.000	0.000
277	A	284	GLY	0	0.003	0.011	63.383	0.001	0.001	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.820	-0.884	62.058	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	286	THR	0	0.007	-0.012	59.250	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	ARG	1	0.859	0.910	51.942	0.019	0.019	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.051	-0.011	55.573	0.000	0.000	0.000	0.000	0.000	0.000
282	A	289	ALA	0	0.067	0.041	57.492	0.001	0.001	0.000	0.000	0.000	0.000
283	A	290	PHE	0	0.026	0.025	55.493	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	PRO	0	-0.004	0.010	53.283	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	292	TRP	0	0.051	-0.006	45.644	0.000	0.000	0.000	0.000	0.000	0.000
286	A	293	ALA	0	0.036	0.015	50.067	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	ARG	1	0.929	0.968	50.979	0.009	0.009	0.000	0.000	0.000	0.000
288	A	295	VAL	0	-0.047	-0.015	51.408	0.000	0.000	0.000	0.000	0.000	0.000
289	A	296	ALA	0	0.000	-0.001	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	GLN	0	-0.002	0.002	49.825	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.134	0.088	51.541	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.114	-0.037	47.081	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	300	THR	0	0.044	0.021	43.658	0.001	0.001	0.000	0.000	0.000	0.000
294	A	301	ALA	0	-0.012	-0.016	44.002	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	302	ILE	0	-0.018	-0.009	38.120	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	VAL	0	-0.020	-0.013	38.831	0.000	0.000	0.000	0.000	0.000	0.000
297	A	304	ALA	0	0.012	0.010	34.659	0.000	0.000	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.038	-0.011	32.982	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	SER	0	0.000	-0.003	31.185	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.044	0.008	30.051	0.005	0.005	0.000	0.000	0.000	0.000
301	A	308	PRO	0	0.035	0.025	27.462	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	309	ARG	1	0.907	0.946	20.220	0.220	0.220	0.000	0.000	0.000	0.000
303	A	310	ARG	1	0.939	0.975	24.482	0.110	0.110	0.000	0.000	0.000	0.000
304	A	311	GLN	0	-0.059	-0.031	25.785	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	MET	0	-0.024	0.009	27.176	0.011	0.011	0.000	0.000	0.000	0.000
306	A	313	ALA	0	0.024	0.013	27.961	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	PHE	0	0.020	-0.017	27.163	0.002	0.002	0.000	0.000	0.000	0.000
308	A	315	ALA	0	-0.011	-0.006	30.822	0.001	0.001	0.000	0.000	0.000	0.000
309	A	316	GLY	0	0.030	0.017	30.014	0.005	0.005	0.000	0.000	0.000	0.000
310	A	317	PRO	0	-0.003	-0.004	25.058	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	318	THR	0	-0.008	-0.029	25.114	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	319	LYS	1	0.888	0.955	23.508	0.063	0.063	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.739	-0.808	28.013	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	321	LEU	0	-0.041	-0.006	31.116	0.000	0.000	0.000	0.000	0.000	0.000
315	A	322	LEU	0	-0.005	0.004	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	323	ALA	0	-0.023	-0.033	33.253	0.004	0.004	0.000	0.000	0.000	0.000
317	A	324	ILE	0	0.012	0.023	32.279	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.042	0.012	34.974	0.003	0.003	0.000	0.000	0.000	0.000
319	A	326	GLY	0	0.014	0.012	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	327	LEU	0	0.028	0.012	36.204	0.001	0.001	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.797	-0.875	39.999	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	329	GLU	-1	-0.786	-0.882	42.411	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	330	ALA	0	-0.025	0.005	42.182	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	ILE	0	0.034	0.021	39.547	0.000	0.000	0.000	0.000	0.000	0.000
325	A	332	ARG	1	0.815	0.879	44.067	0.025	0.025	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.824	0.901	47.316	0.030	0.030	0.000	0.000	0.000	0.000
327	A	334	GLN	0	-0.008	0.012	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	335	LEU	0	0.038	0.016	44.705	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	GLN	0	-0.030	-0.001	48.947	0.001	0.001	0.000	0.000	0.000	0.000
330	A	337	PRO	0	-0.025	-0.015	51.494	0.001	0.001	0.000	0.000	0.000	0.000
331	A	338	LEU	0	0.046	0.025	49.127	0.001	0.001	0.000	0.000	0.000	0.000
332	A	339	PHE	0	0.032	0.003	48.312	0.000	0.000	0.000	0.000	0.000	0.000
333	A	340	ILE	0	-0.063	-0.032	53.536	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.805	-0.861	56.541	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	342	LEU	0	-0.013	-0.004	51.944	0.001	0.001	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.026	-0.027	54.389	0.000	0.000	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.775	0.884	57.552	0.021	0.021	0.000	0.000	0.000	0.000
338	A	345	GLU	-1	-0.856	-0.929	60.695	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	346	HIS	0	-0.024	-0.001	53.862	0.001	0.001	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.030	-0.002	57.983	0.001	0.001	0.000	0.000	0.000	0.000
341	A	348	VAL	0	0.019	0.021	54.692	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	THR	0	-0.006	-0.030	57.937	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	PRO	0	0.007	0.002	59.282	0.001	0.001	0.000	0.000	0.000	0.000
344	A	351	ALA	0	0.030	0.018	59.451	0.001	0.001	0.000	0.000	0.000	0.000
345	A	352	LEU	0	-0.012	0.004	54.512	0.000	0.000	0.000	0.000	0.000	0.000
346	A	353	LEU	0	-0.035	-0.022	58.307	0.001	0.001	0.000	0.000	0.000	0.000
347	A	354	ALA	0	0.032	0.001	61.080	0.001	0.001	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.800	0.894	53.986	0.014	0.014	0.000	0.000	0.000	0.000
349	A	356	ARG	1	0.730	0.872	59.887	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)