FMO DATABASE

FMODB ID: 5JKZZ

Calculation Name: 5GO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GO4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IWA4

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	418
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6813245.895867
FMO2-HF: Nuclear repulsion	6648191.618193
FMO2-HF: Total energy	-165054.277674
FMO2-MP2: Total energy	-165533.719174

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:4:PRO)

Summations of interaction energy for fragment #1(A:4: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.
-0.334	1.735	-0.016	-1.083	-0.971	0.002

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.019

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	6	SER	0	-0.019	-0.039	3.889	-1.141	0.928	-0.016	-1.083	-0.971	0.002
4	A	7	PRO	0	0.062	0.025	5.973	0.027	0.027	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.020	0.016	7.945	0.140	0.140	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.789	0.871	7.993	1.057	1.057	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.025	0.022	9.890	0.038	0.038	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.055	0.013	11.053	0.082	0.082	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.040	-0.006	12.919	0.046	0.046	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.033	-0.020	9.295	0.046	0.046	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.039	0.023	13.741	0.050	0.050	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.797	0.891	16.344	0.266	0.266	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.942	0.981	16.050	0.362	0.362	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.002	0.005	17.199	0.023	0.023	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.004	-0.001	19.057	0.022	0.022	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.037	-0.033	21.674	0.019	0.019	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.031	0.021	21.685	0.012	0.012	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.007	-0.004	21.916	0.015	0.015	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.003	-0.027	25.064	0.015	0.015	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.898	-0.938	26.038	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.046	-0.036	25.319	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.049	-0.027	28.934	0.010	0.010	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.002	0.002	31.209	0.007	0.007	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.956	-0.962	31.331	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.036	0.017	33.296	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.003	-0.009	35.145	0.005	0.005	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.049	-0.035	36.548	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.958	-0.977	37.486	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.030	-0.011	39.215	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.002	-0.008	40.941	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.022	-0.008	41.207	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.009	0.003	43.770	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.027	0.019	44.827	0.003	0.003	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.854	-0.909	46.855	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.030	-0.025	48.417	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.055	-0.049	48.783	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	TYR	0	-0.117	-0.076	51.170	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.831	0.903	51.273	0.040	0.040	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.032	-0.015	54.539	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.006	0.008	56.240	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.929	-0.962	59.277	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.106	-0.044	54.188	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.775	-0.898	58.008	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.891	0.945	56.579	0.023	0.023	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.006	0.018	51.857	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.035	0.018	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.051	-0.052	51.027	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.834	-0.901	51.008	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.902	-0.949	50.082	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.820	-0.889	47.095	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.003	0.000	45.984	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.010	-0.004	46.078	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.794	-0.877	43.233	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.041	-0.004	39.875	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.004	0.004	41.135	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.062	0.027	41.476	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.140	-0.120	37.572	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.936	0.968	36.921	0.055	0.055	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.842	-0.907	36.798	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.789	0.890	36.601	0.049	0.049	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.007	-0.003	31.781	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.041	0.026	32.130	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.042	-0.016	32.757	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.034	-0.025	29.328	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.062	0.031	28.179	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.792	-0.841	27.840	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.006	0.011	28.714	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.046	-0.017	24.158	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.027	-0.028	24.093	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.818	0.860	24.339	0.102	0.102	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.867	0.947	22.982	0.122	0.122	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.055	-0.033	20.768	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	76	MET	0	0.002	0.022	14.669	0.018	0.018	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.792	0.880	19.749	0.099	0.099	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.012	0.007	19.362	0.010	0.010	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.010	0.005	21.838	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.013	-0.002	20.334	0.007	0.007	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.027	0.022	26.119	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.078	0.045	28.826	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.962	0.992	31.428	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.025	0.012	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.034	-0.017	32.033	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.026	0.016	28.717	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.005	-0.003	28.041	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.847	0.925	25.741	0.047	0.047	0.000	0.000	0.000	0.000
86	A	89	SER	0	0.019	-0.016	25.045	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.080	-0.048	25.138	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.028	0.017	20.556	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.027	0.018	20.413	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.004	0.002	20.528	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.017	-0.006	18.969	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	95	MET	0	0.011	0.026	16.008	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.002	0.004	15.924	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.030	-0.017	11.955	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.792	-0.891	18.097	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.840	0.919	21.849	0.075	0.075	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.024	0.019	23.066	0.007	0.007	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.025	0.010	25.900	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.020	-0.013	28.079	0.004	0.004	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.029	0.003	30.971	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.003	-0.003	32.876	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.022	0.007	35.558	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.044	0.020	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	HIS	0	0.002	0.010	39.447	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.088	0.039	34.681	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.082	-0.044	34.955	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.005	-0.004	36.422	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.056	-0.011	36.342	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.018	0.013	31.429	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.020	-0.021	30.104	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.018	-0.008	27.767	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.005	-0.009	23.733	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.760	-0.866	23.740	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.026	0.017	22.429	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.020	-0.014	23.396	0.012	0.012	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.800	-0.898	23.001	-0.240	-0.240	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.011	0.018	24.890	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.818	-0.915	26.244	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.868	0.938	27.734	0.113	0.113	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.067	0.040	28.845	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.094	-0.058	30.049	0.013	0.013	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.007	0.016	31.564	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.057	-0.001	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	THR	0	0.014	0.001	35.347	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.860	-0.939	37.730	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.028	0.021	39.064	0.004	0.004	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.050	-0.038	40.842	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.802	-0.907	38.344	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.909	-0.913	39.187	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.804	0.877	34.947	0.087	0.087	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.954	0.990	36.874	0.071	0.071	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.024	-0.016	33.925	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.074	-0.034	32.316	0.008	0.008	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.970	0.978	32.556	0.077	0.077	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.040	0.020	30.577	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.107	0.060	28.781	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.043	-0.015	30.846	0.006	0.006	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.050	0.018	34.221	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.012	0.017	30.311	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.004	-0.004	33.926	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	HIS	0	0.026	0.003	35.372	0.003	0.003	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.037	-0.022	37.073	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.056	0.023	33.580	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.031	-0.010	38.019	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	MET	0	0.007	-0.007	40.422	0.004	0.004	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.804	-0.896	40.586	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.782	0.889	42.150	0.042	0.042	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.834	-0.910	44.332	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.026	0.000	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.829	0.889	41.593	0.040	0.040	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.046	0.010	41.192	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.005	0.003	38.298	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.089	-0.013	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.004	0.001	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.003	-0.005	32.588	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.857	0.912	29.964	0.107	0.107	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.014	-0.007	28.072	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	PHE	0	0.031	0.014	27.573	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	162	TRP	0	0.028	-0.015	23.019	0.019	0.019	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.022	-0.008	24.313	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.888	0.947	19.943	0.246	0.246	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.005	-0.003	19.218	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.755	0.861	19.394	0.149	0.149	0.000	0.000	0.000	0.000
164	A	167	CYS	0	-0.021	0.012	19.090	0.022	0.022	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.018	0.021	14.190	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.085	0.036	12.884	0.049	0.049	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.006	-0.002	15.585	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.777	0.872	14.224	0.446	0.446	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.819	-0.890	13.072	-0.751	-0.751	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.856	-0.919	15.645	-0.272	-0.272	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.013	0.006	15.713	0.023	0.023	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.010	-0.013	18.501	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.005	-0.007	18.990	0.005	0.005	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.002	-0.009	22.873	0.005	0.005	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.754	-0.857	26.412	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.036	-0.031	28.298	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.015	0.008	31.493	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.041	-0.016	34.044	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.013	-0.003	34.127	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.773	-0.895	36.247	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.067	-0.031	39.522	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.054	-0.043	42.347	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.024	-0.012	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.887	-0.935	40.178	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.038	-0.036	36.267	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.847	-0.902	37.470	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.017	-0.024	38.200	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	191	TRP	0	-0.005	-0.001	33.471	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.052	0.026	32.656	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.796	-0.877	33.071	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.863	0.946	34.972	0.046	0.046	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.018	-0.015	30.668	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	196	CYS	0	-0.052	-0.024	28.773	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.016	0.020	28.499	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.810	-0.887	27.627	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.063	-0.028	24.609	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.781	-0.876	20.228	-0.143	-0.143	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.039	-0.019	18.116	0.009	0.009	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.030	0.022	21.596	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.001	-0.013	21.013	0.009	0.009	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.026	0.019	24.002	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.034	-0.022	24.351	0.006	0.006	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.037	0.021	26.686	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.092	-0.079	28.017	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.063	-0.063	27.524	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.798	-0.853	29.541	0.018	0.018	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.038	-0.017	32.852	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.029	-0.011	33.395	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.024	0.006	30.429	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	MET	0	-0.061	-0.019	34.396	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.033	0.001	36.380	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.012	0.007	38.278	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.804	-0.906	32.885	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.841	0.890	33.459	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	218	HIS	0	0.015	0.010	34.547	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.015	0.011	30.050	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	PHE	0	0.027	-0.003	26.605	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	HIS	0	-0.017	-0.003	31.763	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.892	0.938	34.376	0.018	0.018	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.022	-0.009	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.031	-0.022	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.953	-0.975	31.911	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.762	0.846	33.993	0.032	0.032	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.031	-0.006	28.178	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.000	-0.001	29.508	0.006	0.006	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.942	0.969	25.593	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	PRO	0	0.035	0.037	25.024	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.028	-0.039	20.184	0.020	0.020	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.020	0.015	22.253	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	233	PHE	0	0.005	-0.011	16.249	0.009	0.009	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.021	-0.011	22.157	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.031	-0.012	19.451	0.008	0.008	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.024	0.001	23.449	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	237	ASN	0	0.026	-0.002	24.380	0.007	0.007	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.871	0.911	25.753	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	239	TRP	0	-0.001	-0.007	27.167	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.819	-0.901	28.647	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.000	0.007	26.282	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.097	-0.056	28.239	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.026	-0.025	30.631	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	SER	0	0.034	0.020	32.411	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.872	-0.896	30.922	0.035	0.035	0.000	0.000	0.000	0.000
243	A	246	PRO	0	-0.014	-0.019	35.065	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.886	-0.941	35.639	0.047	0.047	0.000	0.000	0.000	0.000
245	A	248	TYR	0	0.031	0.008	34.964	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	MET	0	-0.004	-0.007	32.761	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.913	-0.945	30.267	0.074	0.074	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.783	-0.863	31.010	0.058	0.058	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.011	-0.004	33.416	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.854	0.904	22.072	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.781	0.859	29.387	-0.058	-0.058	0.000	0.000	0.000	0.000
252	A	255	GLN	0	-0.030	-0.026	30.634	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.032	-0.010	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	MET	0	0.032	0.025	23.258	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.839	-0.907	28.494	0.060	0.060	0.000	0.000	0.000	0.000
256	A	259	ARG	1	0.873	0.925	31.150	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	260	CYS	0	-0.053	-0.016	27.241	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.003	-0.004	25.164	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	262	HIS	0	-0.038	-0.023	28.491	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	PHE	0	-0.007	-0.002	29.901	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	LEU	0	0.032	0.005	24.318	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.029	-0.007	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.867	-0.940	29.346	0.035	0.035	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.839	-0.884	33.011	0.014	0.014	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.021	-0.016	29.131	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.748	0.883	30.549	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.003	0.009	26.358	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	VAL	0	-0.028	-0.007	22.137	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.004	-0.016	23.306	0.006	0.006	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.060	0.016	24.473	0.004	0.004	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.011	-0.004	20.422	0.006	0.006	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.825	-0.905	19.887	0.083	0.083	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.034	0.010	20.319	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	277	GLN	0	-0.041	-0.028	20.464	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.061	-0.014	16.023	0.042	0.042	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.895	0.945	15.937	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	280	ILE	0	-0.001	0.007	20.181	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	281	PHE	0	0.031	0.024	16.241	0.011	0.011	0.000	0.000	0.000	0.000
279	A	282	PHE	0	-0.048	-0.033	21.024	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	283	VAL	0	0.003	0.005	19.110	0.007	0.007	0.000	0.000	0.000	0.000
281	A	284	SER	0	0.030	-0.014	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.012	0.007	21.550	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	286	LYS	1	0.845	0.915	22.266	0.015	0.015	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.736	-0.807	22.582	0.015	0.015	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.046	0.023	17.074	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.018	-0.013	19.228	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.053	-0.016	21.219	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	291	ALA	0	0.059	0.028	19.396	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.729	0.826	13.589	0.149	0.149	0.000	0.000	0.000	0.000
290	A	293	LYS	1	0.863	0.920	18.447	0.109	0.109	0.000	0.000	0.000	0.000
291	A	294	GLN	0	0.014	-0.011	21.640	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.849	0.917	15.860	0.063	0.063	0.000	0.000	0.000	0.000
293	A	296	ALA	0	-0.002	0.000	18.590	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	297	GLN	0	-0.089	-0.047	19.453	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.014	0.014	20.294	0.010	0.010	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.050	-0.012	21.344	0.010	0.010	0.000	0.000	0.000	0.000
297	A	300	PRO	0	-0.003	0.003	21.147	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.773	-0.888	18.083	0.017	0.017	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.027	-0.021	21.561	0.005	0.005	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.015	0.003	23.708	0.004	0.004	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.062	-0.018	23.701	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.004	0.004	26.191	0.008	0.008	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.019	-0.013	21.838	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.032	0.021	25.774	0.004	0.004	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.878	-0.941	25.200	0.067	0.067	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.046	0.021	23.315	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.019	-0.005	18.545	0.007	0.007	0.000	0.000	0.000	0.000
308	A	311	HIS	0	-0.005	-0.018	17.058	0.006	0.006	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.032	0.027	16.869	0.019	0.019	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.792	0.855	18.133	-0.040	-0.040	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.046	-0.020	14.395	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	315	GLN	0	0.027	0.016	12.738	-0.053	-0.053	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.781	-0.866	13.917	0.122	0.122	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.040	-0.025	15.170	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	318	GLN	0	0.002	-0.009	10.362	0.021	0.021	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.026	-0.011	10.993	0.050	0.050	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.002	0.006	12.542	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.745	-0.851	11.756	-0.203	-0.203	0.000	0.000	0.000	0.000
319	A	322	GLN	0	-0.027	-0.020	5.524	-0.252	-0.252	0.000	0.000	0.000	0.000
320	A	323	ILE	0	0.031	0.011	9.653	-0.059	-0.059	0.000	0.000	0.000	0.000
321	A	324	PHE	0	-0.009	-0.008	12.183	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.795	-0.883	9.577	-0.809	-0.809	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.879	-0.918	8.167	0.165	0.165	0.000	0.000	0.000	0.000
324	A	327	CYS	0	-0.066	-0.022	11.112	0.016	0.016	0.000	0.000	0.000	0.000
325	A	328	ILE	0	-0.017	-0.008	14.168	0.004	0.004	0.000	0.000	0.000	0.000
326	A	329	SER	0	-0.045	-0.035	11.579	0.008	0.008	0.000	0.000	0.000	0.000
327	A	330	GLN	0	0.003	-0.007	11.212	0.045	0.045	0.000	0.000	0.000	0.000
328	A	331	SER	0	0.044	0.034	15.121	0.021	0.021	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.007	0.018	17.696	0.011	0.011	0.000	0.000	0.000	0.000
330	A	333	VAL	0	-0.012	-0.001	15.418	0.004	0.004	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.825	0.897	18.596	0.070	0.070	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.029	-0.034	21.259	0.011	0.011	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.768	0.884	21.765	0.151	0.151	0.000	0.000	0.000	0.000
334	A	337	PHE	0	0.036	0.009	18.687	0.001	0.001	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.815	-0.873	23.473	-0.057	-0.057	0.000	0.000	0.000	0.000
336	A	339	GLN	0	0.035	-0.002	25.195	0.006	0.006	0.000	0.000	0.000	0.000
337	A	340	HIS	0	0.012	0.032	26.135	0.002	0.002	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.052	0.018	24.523	0.000	0.000	0.000	0.000	0.000	0.000
339	A	342	ILE	0	-0.027	-0.013	26.915	0.006	0.006	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.898	0.939	30.000	0.060	0.060	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.056	0.025	28.978	0.004	0.004	0.000	0.000	0.000	0.000
342	A	345	LYS	1	0.869	0.925	26.538	0.067	0.067	0.000	0.000	0.000	0.000
343	A	346	GLN	0	0.006	0.020	32.027	0.003	0.003	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.026	0.007	33.371	0.003	0.003	0.000	0.000	0.000	0.000
345	A	348	LEU	0	0.012	0.012	30.797	0.003	0.003	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.011	0.004	35.210	0.003	0.003	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.050	-0.026	37.505	0.004	0.004	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.031	0.006	37.792	0.002	0.002	0.000	0.000	0.000	0.000
349	A	352	LYS	1	0.778	0.868	36.266	0.044	0.044	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.016	-0.011	39.826	0.003	0.003	0.000	0.000	0.000	0.000
351	A	354	ILE	0	-0.004	0.013	42.759	0.002	0.002	0.000	0.000	0.000	0.000
352	A	355	MET	0	-0.047	-0.006	40.872	0.002	0.002	0.000	0.000	0.000	0.000
353	A	356	ASP	-1	-0.778	-0.884	43.307	-0.030	-0.030	0.000	0.000	0.000	0.000
354	A	357	SER	0	-0.046	-0.001	45.464	0.002	0.002	0.000	0.000	0.000	0.000
355	A	358	VAL	0	0.038	0.010	47.042	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.052	-0.027	46.481	0.002	0.002	0.000	0.000	0.000	0.000
357	A	360	LEU	0	0.033	0.018	48.562	0.001	0.001	0.000	0.000	0.000	0.000
358	A	361	ALA	0	0.036	0.024	51.206	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	ALA	0	-0.015	-0.012	51.589	0.001	0.001	0.000	0.000	0.000	0.000
360	A	363	GLU	-1	-0.895	-0.924	51.095	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.861	-0.923	54.069	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.760	0.861	56.748	0.024	0.024	0.000	0.000	0.000	0.000
363	A	366	SER	0	-0.054	-0.037	56.311	0.001	0.001	0.000	0.000	0.000	0.000
364	A	367	ALA	0	0.043	0.019	58.352	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	ALA	0	0.004	0.003	60.291	0.001	0.001	0.000	0.000	0.000	0.000
366	A	369	SER	0	-0.055	-0.043	61.423	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	ALA	0	-0.004	-0.014	61.846	0.001	0.001	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.003	0.001	63.785	0.001	0.001	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.050	-0.020	66.212	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	ALA	0	-0.031	-0.024	66.273	0.000	0.000	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.007	0.000	67.591	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.036	-0.002	69.410	0.001	0.001	0.000	0.000	0.000	0.000
373	A	376	ALA	0	0.004	-0.016	71.380	0.000	0.000	0.000	0.000	0.000	0.000
374	A	377	ALA	0	-0.018	-0.007	73.071	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	SER	0	-0.028	-0.013	76.167	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	ALA	0	-0.029	0.003	74.901	0.000	0.000	0.000	0.000	0.000	0.000
377	A	695	ALA	0	-0.007	-0.010	74.126	0.000	0.000	0.000	0.000	0.000	0.000
378	A	696	ALA	0	0.018	0.006	69.518	0.000	0.000	0.000	0.000	0.000	0.000
379	A	697	ARG	1	0.865	0.933	65.031	0.018	0.018	0.000	0.000	0.000	0.000
380	A	698	LEU	0	0.056	0.032	61.487	0.000	0.000	0.000	0.000	0.000	0.000
381	A	699	PRO	0	0.041	0.014	61.670	0.000	0.000	0.000	0.000	0.000	0.000
382	A	700	LYS	1	0.896	0.954	62.982	0.018	0.018	0.000	0.000	0.000	0.000
383	A	701	GLU	-1	-0.784	-0.880	59.172	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	702	ILE	0	0.016	0.014	57.568	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	703	ASP	-1	-0.772	-0.883	55.423	-0.027	-0.027	0.000	0.000	0.000	0.000
386	A	704	GLN	0	-0.040	-0.020	53.927	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	705	LEU	0	0.001	-0.002	53.158	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	706	GLU	-1	-0.932	-0.954	51.205	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	707	LYS	1	0.850	0.914	49.453	0.028	0.028	0.000	0.000	0.000	0.000
390	A	708	ILE	0	0.017	0.016	48.255	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	709	GLN	0	-0.035	-0.007	47.953	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	710	ASN	0	-0.008	-0.010	44.703	0.000	0.000	0.000	0.000	0.000	0.000
393	A	711	ASN	0	0.008	-0.006	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	712	SER	0	0.023	-0.003	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	713	LYS	1	0.858	0.924	42.540	0.028	0.028	0.000	0.000	0.000	0.000
396	A	714	LEU	0	-0.021	-0.007	40.005	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	715	LEU	0	0.040	0.017	38.429	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	716	ARG	1	0.826	0.897	37.861	0.031	0.031	0.000	0.000	0.000	0.000
399	A	717	ASN	0	-0.017	-0.025	36.909	0.000	0.000	0.000	0.000	0.000	0.000
400	A	718	LYS	1	0.921	0.970	30.210	0.080	0.080	0.000	0.000	0.000	0.000
401	A	719	ALA	0	0.029	0.012	33.062	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	720	VAL	0	-0.007	-0.003	33.034	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	721	GLN	0	-0.031	-0.014	27.393	0.000	0.000	0.000	0.000	0.000	0.000
404	A	722	LEU	0	0.025	0.015	28.623	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	723	GLU	-1	-0.798	-0.883	28.504	-0.051	-0.051	0.000	0.000	0.000	0.000
406	A	724	ASN	0	-0.044	-0.017	26.405	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	725	GLU	-1	-0.802	-0.885	23.926	-0.106	-0.106	0.000	0.000	0.000	0.000
408	A	726	LEU	0	0.024	0.009	23.629	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	727	GLU	-1	-0.864	-0.900	24.474	-0.049	-0.049	0.000	0.000	0.000	0.000
410	A	728	ASN	0	-0.037	-0.033	21.351	0.011	0.011	0.000	0.000	0.000	0.000
411	A	729	PHE	0	0.014	0.012	18.509	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	730	THR	0	-0.002	-0.030	19.898	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	731	LYS	1	0.847	0.913	20.890	0.039	0.039	0.000	0.000	0.000	0.000
414	A	732	GLN	0	-0.042	0.004	14.961	-0.018	-0.018	0.000	0.000	0.000	0.000
415	A	733	PHE	0	-0.011	-0.014	13.266	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	734	LEU	0	-0.061	-0.009	17.456	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	735	PRO	0	0.023	0.012	17.507	0.014	0.014	0.000	0.000	0.000	0.000
418	A	736	SER	0	-0.006	0.004	20.792	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)