FMO DATABASE

FMODB ID: 6N1VZ

Calculation Name: 3GWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q4K4B6

Base Structure: X-ray

Registration Date: 2023-09-20

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	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6574296.055418
FMO2-HF: Nuclear repulsion	6419210.616475
FMO2-HF: Total energy	-155085.438942
FMO2-MP2: Total energy	-155536.958839

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-1.616	1.457	0.137	-0.784	-2.427	0.003

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.002

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	14	VAL	0	0.048	0.033	3.336	-1.619	-0.149	0.034	-0.337	-1.168	0.003
4	A	15	GLN	0	0.004	0.002	5.440	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	16	THR	0	-0.028	-0.028	8.862	0.053	0.053	0.000	0.000	0.000	0.000
6	A	17	TRP	0	-0.027	-0.018	11.408	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.005	0.006	15.605	0.028	0.028	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.021	-0.015	18.622	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.017	0.000	20.993	0.011	0.011	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.899	-0.944	24.125	0.048	0.048	0.000	0.000	0.000	0.000
11	A	22	GLY	0	-0.028	-0.011	23.002	0.004	0.004	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.002	0.021	19.826	0.019	0.019	0.000	0.000	0.000	0.000
13	A	24	LYS	1	0.934	0.970	16.063	-0.364	-0.364	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.033	0.025	12.972	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.042	-0.018	9.119	0.066	0.066	0.000	0.000	0.000	0.000
16	A	27	PHE	0	-0.013	-0.023	8.550	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	28	VAL	0	0.037	0.026	2.910	-0.230	0.347	0.088	-0.192	-0.472	-0.001
18	A	29	GLU	-1	-0.908	-0.939	5.488	-0.614	-0.614	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.026	0.000	5.658	-0.765	-0.765	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.791	0.883	7.642	0.924	0.924	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.912	-0.936	8.480	-1.289	-1.289	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.006	-0.009	11.757	0.133	0.133	0.000	0.000	0.000	0.000
23	A	34	PRO	0	0.017	0.029	13.949	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.036	-0.041	14.465	0.072	0.072	0.000	0.000	0.000	0.000
25	A	36	PHE	0	-0.047	-0.019	12.704	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.839	-0.928	11.850	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.023	-0.010	12.515	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.930	0.960	13.903	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.008	0.008	15.516	0.028	0.028	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.024	-0.009	14.987	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.062	0.032	18.951	0.011	0.011	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.028	0.029	22.430	0.004	0.004	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.030	-0.044	24.374	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.036	0.034	26.769	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.079	0.015	27.519	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	47	SER	0	-0.096	-0.033	28.291	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	48	GLN	0	-0.006	-0.013	28.354	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.772	-0.876	31.866	0.057	0.057	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.007	0.006	34.726	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.041	-0.031	37.412	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	ALA	0	-0.043	-0.017	38.572	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.006	0.002	36.896	0.001	0.001	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.074	0.021	34.883	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	55	VAL	0	-0.052	-0.016	34.540	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.000	0.021	29.933	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	57	LEU	0	0.019	-0.006	30.055	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.015	-0.005	31.260	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	59	THR	0	-0.031	-0.035	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.030	-0.029	24.926	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.008	0.004	28.656	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	62	MET	0	-0.061	-0.016	30.850	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.021	0.004	26.453	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.022	0.007	28.316	0.002	0.002	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.788	-0.883	30.349	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.020	-0.007	33.402	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.009	0.015	31.348	0.004	0.004	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.029	0.003	34.723	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.039	-0.020	37.082	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.904	0.954	33.327	0.032	0.032	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.771	-0.899	36.879	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.037	0.022	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.015	0.012	33.980	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.011	-0.007	34.893	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.054	-0.013	29.849	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.005	0.007	30.135	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	77	GLN	0	0.019	0.006	30.235	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	78	GLY	0	-0.034	-0.006	30.934	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.019	-0.022	24.884	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.878	-0.938	26.744	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.054	-0.017	28.474	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.106	-0.054	25.730	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	83	GLY	0	-0.043	-0.013	24.690	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.060	-0.031	22.040	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.931	-0.966	21.278	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.003	-0.006	21.379	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.038	0.022	21.590	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	ASN	0	-0.045	-0.033	22.485	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.025	0.022	23.884	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.006	0.015	24.102	0.011	0.011	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.009	-0.002	21.796	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.854	0.926	26.251	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.782	-0.897	23.300	0.182	0.182	0.000	0.000	0.000	0.000
83	A	94	MET	0	-0.019	0.015	18.151	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	ALA	0	-0.010	-0.004	22.918	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.036	-0.023	19.188	0.014	0.014	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.034	0.023	20.456	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.065	-0.045	17.584	0.016	0.016	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.015	0.010	17.871	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.958	1.010	16.178	0.153	0.153	0.000	0.000	0.000	0.000
90	A	101	SER	0	0.007	-0.023	17.289	0.031	0.031	0.000	0.000	0.000	0.000
91	A	102	LEU	0	0.032	0.026	17.642	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.028	-0.037	16.185	0.036	0.036	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.031	0.032	18.228	0.011	0.011	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.058	0.020	21.635	0.012	0.012	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.861	-0.944	23.230	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.873	0.949	23.338	0.148	0.148	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.938	0.956	18.537	0.234	0.234	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.935	-0.959	22.097	-0.100	-0.100	0.000	0.000	0.000	0.000
99	A	110	PRO	0	-0.060	-0.036	24.462	0.014	0.014	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.066	0.031	22.987	0.011	0.011	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.018	0.003	19.092	0.012	0.012	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.902	0.959	23.211	0.068	0.068	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.033	0.006	26.727	0.010	0.010	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.032	0.009	20.457	0.007	0.007	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.001	-0.006	24.598	0.012	0.012	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.971	-0.985	25.519	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.002	-0.004	27.004	0.006	0.006	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.001	-0.002	23.426	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	GLY	0	-0.028	-0.012	26.685	0.010	0.010	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.837	0.920	28.426	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.050	0.058	30.411	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.063	-0.057	32.931	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.086	-0.034	32.984	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.064	0.040	36.813	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.026	-0.011	39.982	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.894	-0.954	41.922	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	SER	0	0.028	0.014	37.433	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	LEU	0	0.002	-0.006	38.506	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.010	-0.003	39.924	0.002	0.002	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.862	0.924	35.657	0.007	0.007	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.023	-0.004	35.300	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.834	0.894	38.333	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.011	0.009	40.713	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	GLN	0	0.000	0.003	35.414	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	136	MET	0	-0.034	-0.011	35.447	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.019	-0.015	38.869	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.006	0.003	41.581	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.018	0.005	38.798	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.026	-0.003	38.336	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.873	-0.941	41.498	0.017	0.017	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.005	0.000	40.456	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	GLN	0	-0.027	-0.015	36.757	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.825	0.930	40.510	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.036	-0.022	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	ASN	0	-0.013	-0.005	37.046	0.000	0.000	0.000	0.000	0.000	0.000
136	A	147	PRO	0	0.037	0.004	40.862	0.003	0.003	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.057	0.035	37.283	0.003	0.003	0.000	0.000	0.000	0.000
138	A	149	LYN	0	0.030	0.005	35.688	0.004	0.004	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.011	0.003	37.402	0.004	0.004	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.005	0.000	38.746	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	SER	0	0.028	0.007	33.268	0.005	0.005	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.007	-0.008	35.896	0.005	0.005	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.852	-0.908	37.630	0.049	0.049	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.008	-0.006	34.859	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	MET	0	0.002	-0.002	30.935	0.006	0.006	0.000	0.000	0.000	0.000
146	A	157	LYS	1	0.930	0.972	35.558	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.810	0.888	38.857	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.034	-0.008	32.727	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.019	-0.039	29.533	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	GLY	0	-0.003	0.011	36.144	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.049	-0.037	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.001	0.004	30.727	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.045	0.010	32.450	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.022	0.010	26.489	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.010	0.018	32.156	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.089	-0.039	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.028	0.008	34.251	0.005	0.005	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.015	-0.017	30.303	0.000	0.000	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.872	-0.937	32.584	0.039	0.039	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.027	0.012	34.752	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.850	-0.926	37.759	0.035	0.035	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.046	-0.007	41.100	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.881	0.928	44.192	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	175	SER	0	-0.019	-0.012	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ILE	0	0.018	0.022	38.047	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	PRO	0	-0.027	-0.017	41.708	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	PRO	0	-0.016	-0.014	44.440	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	ILE	0	0.041	0.046	38.623	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	THR	0	0.019	0.017	42.067	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.067	0.014	40.168	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.018	-0.004	39.716	0.001	0.001	0.000	0.000	0.000	0.000
172	A	183	GLN	0	0.047	0.026	39.382	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	LEU	0	0.023	0.024	35.522	0.004	0.004	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.966	0.981	35.085	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.004	0.004	35.669	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	PHE	0	-0.012	-0.008	30.182	0.005	0.005	0.000	0.000	0.000	0.000
177	A	188	HIS	0	-0.027	-0.013	28.944	0.008	0.008	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.010	0.004	30.704	0.004	0.004	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.913	0.971	31.903	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.019	-0.018	28.637	0.008	0.008	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.032	0.015	25.603	0.010	0.010	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.025	0.034	26.685	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	194	ALA	0	0.023	-0.001	24.194	0.011	0.011	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.016	0.015	23.156	0.012	0.012	0.000	0.000	0.000	0.000
185	A	196	ASN	0	-0.099	-0.065	24.039	0.028	0.028	0.000	0.000	0.000	0.000
186	A	197	VAL	0	-0.037	-0.008	19.514	0.003	0.003	0.000	0.000	0.000	0.000
187	A	198	VAL	0	-0.036	-0.011	14.678	0.015	0.015	0.000	0.000	0.000	0.000
188	A	199	ILE	0	-0.003	-0.019	14.947	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	200	ALA	0	-0.001	0.007	10.940	0.040	0.040	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.005	-0.015	10.575	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	202	VAL	0	0.005	0.006	6.604	0.013	0.013	0.000	0.000	0.000	0.000
192	A	203	GLY	0	0.030	0.016	8.664	0.125	0.125	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.759	-0.856	10.218	-0.615	-0.615	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.073	-0.038	11.662	0.126	0.126	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.025	0.011	11.543	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.904	0.930	11.472	0.062	0.062	0.000	0.000	0.000	0.000
197	A	208	SER	0	0.019	0.003	13.071	0.047	0.047	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.856	-0.921	15.359	-0.245	-0.245	0.000	0.000	0.000	0.000
199	A	210	ALA	0	0.007	-0.004	12.661	0.036	0.036	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.881	-0.931	14.706	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.012	0.002	17.075	0.028	0.028	0.000	0.000	0.000	0.000
202	A	213	ILE	0	-0.006	0.002	16.693	0.020	0.020	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.005	-0.004	16.054	0.022	0.022	0.000	0.000	0.000	0.000
204	A	215	ALA	0	0.008	-0.003	18.106	0.021	0.021	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.015	-0.004	21.423	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.005	-0.009	19.497	0.006	0.006	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.007	-0.009	21.155	0.015	0.015	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.017	-0.004	22.880	0.005	0.005	0.000	0.000	0.000	0.000
209	A	220	ALA	0	-0.079	-0.040	25.623	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	LEU	0	0.003	0.017	22.738	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.015	0.004	27.165	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.922	0.967	28.541	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	224	GLY	0	0.019	-0.003	29.024	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	225	PRO	0	-0.021	-0.011	28.087	0.005	0.005	0.000	0.000	0.000	0.000
215	A	226	ALA	0	0.044	0.027	25.041	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.070	-0.032	26.747	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	228	ALA	0	-0.009	-0.007	27.637	0.012	0.012	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.935	0.961	22.445	-0.244	-0.244	0.000	0.000	0.000	0.000
219	A	230	ILE	0	0.001	0.003	28.107	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.939	-0.961	29.433	0.113	0.113	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.072	0.032	27.566	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.047	0.000	31.117	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.007	0.000	34.136	0.003	0.003	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.868	-0.953	34.759	0.107	0.107	0.000	0.000	0.000	0.000
225	A	236	PRO	0	-0.022	0.017	36.209	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.940	0.968	39.237	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.063	0.035	41.057	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	SER	0	-0.109	-0.068	41.970	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	240	ILE	0	0.070	0.029	42.456	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	GLY	0	-0.053	-0.021	43.745	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	242	HIS	0	0.034	0.021	44.439	0.003	0.003	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.035	-0.017	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.805	-0.905	46.645	0.021	0.021	0.000	0.000	0.000	0.000
234	A	245	PHE	0	-0.011	-0.014	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.019	0.006	48.566	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.036	-0.003	45.377	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	248	SER	0	0.054	-0.016	47.712	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.056	-0.008	42.487	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	THR	0	0.003	0.016	43.681	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	SER	0	0.001	0.004	38.932	0.001	0.001	0.000	0.000	0.000	0.000
241	A	252	LEU	0	0.002	-0.011	38.889	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	MET	0	0.006	-0.004	33.708	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.024	-0.007	35.258	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	255	ALA	0	0.030	0.004	32.911	0.003	0.003	0.000	0.000	0.000	0.000
245	A	256	GLN	0	0.026	-0.012	32.288	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.010	0.009	31.094	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.016	0.004	27.367	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.019	-0.010	21.485	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.834	-0.925	23.291	0.229	0.229	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.853	0.894	13.596	-0.472	-0.472	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.937	-0.960	18.220	0.364	0.364	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.837	-0.911	19.285	0.250	0.250	0.000	0.000	0.000	0.000
253	A	264	PRO	0	-0.015	-0.009	19.277	0.030	0.030	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.873	-0.929	19.565	0.241	0.241	0.000	0.000	0.000	0.000
255	A	266	TYR	0	0.030	0.015	15.087	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	267	ALA	0	0.039	0.033	15.904	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.011	-0.002	17.651	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	269	VAL	0	-0.011	-0.025	21.181	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.034	-0.035	18.341	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	271	LEU	0	0.023	0.016	18.942	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.030	-0.002	21.032	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.031	0.006	23.198	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.045	-0.024	18.597	0.012	0.012	0.000	0.000	0.000	0.000
264	A	275	ILE	0	0.015	0.020	23.368	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.017	-0.002	26.220	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	277	GLY	0	0.019	-0.013	27.161	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.031	0.034	24.081	0.002	0.002	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.004	0.000	23.495	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	280	GLY	0	0.063	0.028	24.968	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	PHE	0	-0.048	-0.050	27.195	0.004	0.004	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.010	0.004	28.968	0.000	0.000	0.000	0.000	0.000	0.000
272	A	283	THR	0	0.008	0.035	26.858	0.002	0.002	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.839	0.889	29.420	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.028	-0.001	31.022	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	286	MET	0	-0.034	0.021	30.616	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	287	SER	0	0.003	0.012	33.309	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.806	-0.912	35.093	0.030	0.030	0.000	0.000	0.000	0.000
278	A	289	VAL	0	-0.006	-0.007	36.928	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	290	ARG	1	0.918	0.971	34.685	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.998	-0.990	36.149	0.006	0.006	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.847	0.924	38.119	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	293	ARG	1	0.890	0.942	40.866	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	294	GLY	0	0.003	0.029	41.044	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.058	-0.048	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	296	THR	0	-0.047	-0.035	36.473	0.001	0.001	0.000	0.000	0.000	0.000
286	A	297	TYR	0	-0.030	-0.022	36.244	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	298	GLY	0	0.003	-0.015	33.183	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	299	VAL	0	-0.034	-0.023	32.602	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	TYR	0	0.003	0.008	27.853	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	301	SER	0	0.004	-0.006	27.437	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	302	GLY	0	0.004	0.005	25.079	0.001	0.001	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.009	0.016	22.756	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	304	THR	0	-0.025	-0.003	22.762	0.001	0.001	0.000	0.000	0.000	0.000
294	A	305	PRO	0	-0.026	-0.009	20.298	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	306	MET	0	-0.027	0.009	21.429	0.001	0.001	0.000	0.000	0.000	0.000
296	A	307	GLN	0	0.020	0.008	22.872	0.003	0.003	0.000	0.000	0.000	0.000
297	A	308	ALA	0	0.019	0.027	23.826	0.004	0.004	0.000	0.000	0.000	0.000
298	A	309	ARG	1	0.868	0.902	25.950	-0.128	-0.128	0.000	0.000	0.000	0.000
299	A	310	GLY	0	0.044	0.053	25.829	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	311	PRO	0	-0.027	-0.006	26.819	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.012	0.012	27.115	0.007	0.007	0.000	0.000	0.000	0.000
302	A	313	MET	0	-0.021	-0.023	28.635	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	314	ILE	0	0.045	0.010	29.717	0.003	0.003	0.000	0.000	0.000	0.000
304	A	315	ASN	0	-0.053	-0.017	31.010	0.002	0.002	0.000	0.000	0.000	0.000
305	A	316	LEU	0	0.033	0.015	33.364	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	317	GLN	0	-0.033	-0.001	35.938	0.002	0.002	0.000	0.000	0.000	0.000
307	A	318	THR	0	0.024	0.021	39.078	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	319	ARG	1	1.010	0.990	42.155	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	320	ALA	0	0.074	0.024	45.804	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.854	-0.916	47.765	0.014	0.014	0.000	0.000	0.000	0.000
311	A	322	MET	0	-0.024	-0.017	45.807	0.000	0.000	0.000	0.000	0.000	0.000
312	A	323	SER	0	-0.009	0.029	44.436	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	GLU	-1	-0.784	-0.922	44.840	0.026	0.026	0.000	0.000	0.000	0.000
314	A	325	GLY	0	-0.030	-0.019	46.507	0.002	0.002	0.000	0.000	0.000	0.000
315	A	326	THR	0	-0.010	-0.033	40.638	0.001	0.001	0.000	0.000	0.000	0.000
316	A	327	LEU	0	-0.005	0.005	40.501	0.003	0.003	0.000	0.000	0.000	0.000
317	A	328	LYS	1	0.934	0.966	41.530	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	329	LEU	0	0.056	0.047	40.140	0.002	0.002	0.000	0.000	0.000	0.000
319	A	330	VAL	0	0.004	0.001	36.070	0.002	0.002	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.003	-0.009	37.513	0.002	0.002	0.000	0.000	0.000	0.000
321	A	332	ASP	-1	-0.882	-0.934	39.005	0.045	0.045	0.000	0.000	0.000	0.000
322	A	333	VAL	0	-0.048	-0.030	34.928	0.002	0.002	0.000	0.000	0.000	0.000
323	A	334	PHE	0	-0.013	-0.012	31.605	0.003	0.003	0.000	0.000	0.000	0.000
324	A	335	ALA	0	0.014	-0.010	35.208	0.005	0.005	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.884	-0.921	36.990	0.057	0.057	0.000	0.000	0.000	0.000
326	A	337	TYR	0	-0.042	-0.028	27.072	0.001	0.001	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.010	0.006	31.529	0.005	0.005	0.000	0.000	0.000	0.000
328	A	339	LYS	1	0.925	0.990	33.841	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.095	-0.094	35.703	0.003	0.003	0.000	0.000	0.000	0.000
330	A	341	GLY	0	-0.027	0.009	31.377	0.002	0.002	0.000	0.000	0.000	0.000
331	A	342	PRO	0	-0.013	-0.004	27.183	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	343	THR	0	0.009	-0.014	30.144	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	344	GLN	0	0.062	0.002	26.036	0.009	0.009	0.000	0.000	0.000	0.000
334	A	345	LYS	1	0.985	1.003	27.207	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	346	GLU	-1	-0.800	-0.861	27.215	0.058	0.058	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.018	0.010	23.035	0.002	0.002	0.000	0.000	0.000	0.000
337	A	348	ASP	-1	-0.886	-0.951	22.886	0.070	0.070	0.000	0.000	0.000	0.000
338	A	349	ASP	-1	-0.956	-0.988	22.371	0.021	0.021	0.000	0.000	0.000	0.000
339	A	350	ALA	0	0.049	0.032	21.848	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.817	0.915	18.657	-0.145	-0.145	0.000	0.000	0.000	0.000
341	A	352	ARG	1	0.928	0.975	17.806	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.983	-0.996	18.423	0.008	0.008	0.000	0.000	0.000	0.000
343	A	354	LEU	0	-0.054	-0.032	14.624	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	355	ALA	0	-0.010	-0.001	13.761	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.021	-0.007	13.389	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	357	SER	0	-0.034	-0.013	13.998	-0.046	-0.046	0.000	0.000	0.000	0.000
347	A	358	PHE	0	-0.022	-0.026	8.183	-0.031	-0.031	0.000	0.000	0.000	0.000
348	A	359	PRO	0	-0.003	0.011	9.813	0.068	0.068	0.000	0.000	0.000	0.000
349	A	360	LEU	0	-0.029	-0.041	5.732	-0.137	-0.137	0.000	0.000	0.000	0.000
350	A	361	SER	0	-0.001	0.007	4.845	-0.621	-0.440	-0.001	-0.018	-0.162	0.000
351	A	362	THR	0	-0.012	-0.020	6.114	0.041	0.041	0.000	0.000	0.000	0.000
352	A	363	ALA	0	-0.021	0.021	6.115	0.154	0.154	0.000	0.000	0.000	0.000
353	A	364	SER	0	0.036	0.022	7.922	-0.212	-0.212	0.000	0.000	0.000	0.000
354	A	365	ASN	0	0.076	0.009	8.510	-0.143	-0.143	0.000	0.000	0.000	0.000
355	A	366	ALA	0	0.040	0.026	9.572	0.116	0.116	0.000	0.000	0.000	0.000
356	A	367	ASP	-1	-0.887	-0.940	9.828	-0.066	-0.066	0.000	0.000	0.000	0.000
357	A	368	ILE	0	-0.018	-0.008	4.405	0.184	0.298	-0.001	-0.005	-0.108	0.000
358	A	369	VAL	0	0.003	-0.007	7.433	0.369	0.369	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.015	-0.007	9.736	0.095	0.095	0.000	0.000	0.000	0.000
360	A	371	GLN	0	-0.028	-0.016	8.116	0.125	0.125	0.000	0.000	0.000	0.000
361	A	372	LEU	0	0.015	0.007	5.740	0.108	0.108	0.000	0.000	0.000	0.000
362	A	373	GLY	0	0.019	0.007	9.409	-0.054	-0.054	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.009	0.002	12.911	-0.031	-0.031	0.000	0.000	0.000	0.000
364	A	375	MET	0	-0.015	-0.007	7.085	-0.031	-0.031	0.000	0.000	0.000	0.000
365	A	376	GLY	0	0.004	0.009	12.341	-0.048	-0.048	0.000	0.000	0.000	0.000
366	A	377	PHE	0	-0.067	-0.035	14.285	-0.059	-0.059	0.000	0.000	0.000	0.000
367	A	378	TYR	0	-0.067	-0.073	16.340	-0.044	-0.044	0.000	0.000	0.000	0.000
368	A	379	ASN	0	-0.089	-0.030	16.092	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	380	LEU	0	0.021	0.025	12.671	-0.015	-0.015	0.000	0.000	0.000	0.000
370	A	381	PRO	0	0.005	-0.002	11.884	0.032	0.032	0.000	0.000	0.000	0.000
371	A	382	LEU	0	0.024	-0.006	7.814	0.121	0.121	0.000	0.000	0.000	0.000
372	A	383	SER	0	-0.017	-0.026	6.723	0.542	0.542	0.000	0.000	0.000	0.000
373	A	384	TYR	0	-0.005	0.004	7.789	-0.147	-0.147	0.000	0.000	0.000	0.000
374	A	385	LEU	0	0.016	0.001	3.805	-0.936	-0.564	0.016	-0.131	-0.257	0.001
375	A	386	GLU	-1	-0.855	-0.945	4.066	4.022	4.381	0.001	-0.101	-0.260	0.000
376	A	387	ASP	-1	-0.816	-0.890	6.877	0.670	0.670	0.000	0.000	0.000	0.000
377	A	388	PHE	0	-0.003	0.006	10.154	-0.229	-0.229	0.000	0.000	0.000	0.000
378	A	389	MET	0	-0.010	0.004	7.006	-0.080	-0.080	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.866	0.946	10.180	-0.785	-0.785	0.000	0.000	0.000	0.000
380	A	391	GLN	0	0.020	-0.005	12.010	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	392	SER	0	0.003	-0.003	14.369	-0.076	-0.076	0.000	0.000	0.000	0.000
382	A	393	GLN	0	-0.043	-0.036	13.856	-0.067	-0.067	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.946	-0.968	15.064	0.252	0.252	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.065	0.006	18.185	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	396	THR	0	0.067	0.019	20.843	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	397	VAL	0	0.030	0.006	24.437	0.007	0.007	0.000	0.000	0.000	0.000
387	A	398	GLU	-1	-0.926	-0.965	27.446	0.118	0.118	0.000	0.000	0.000	0.000
388	A	399	GLN	0	0.042	0.026	22.243	0.002	0.002	0.000	0.000	0.000	0.000
389	A	400	VAL	0	0.018	0.025	23.400	0.007	0.007	0.000	0.000	0.000	0.000
390	A	401	LYS	1	0.926	0.968	25.808	-0.091	-0.091	0.000	0.000	0.000	0.000
391	A	402	ALA	0	-0.028	-0.011	28.276	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	403	ALA	0	0.043	0.024	24.932	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	404	MET	0	-0.039	-0.013	26.433	0.004	0.004	0.000	0.000	0.000	0.000
394	A	405	ASN	0	-0.068	-0.070	28.440	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	406	LYS	1	0.865	0.962	26.627	-0.191	-0.191	0.000	0.000	0.000	0.000
396	A	407	HIS	1	0.765	0.868	25.512	-0.187	-0.187	0.000	0.000	0.000	0.000
397	A	408	LEU	0	0.001	0.026	28.824	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	409	ASN	0	0.007	-0.002	32.022	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	410	VAL	0	0.036	0.017	35.778	0.000	0.000	0.000	0.000	0.000	0.000
400	A	411	ASP	-1	-0.914	-0.950	38.134	0.061	0.061	0.000	0.000	0.000	0.000
401	A	412	LYS	1	0.899	0.942	35.828	-0.093	-0.093	0.000	0.000	0.000	0.000
402	A	413	MET	0	-0.062	0.019	33.890	0.003	0.003	0.000	0.000	0.000	0.000
403	A	414	VAL	0	-0.036	-0.011	37.320	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	415	ILE	0	-0.032	-0.031	37.939	0.001	0.001	0.000	0.000	0.000	0.000
405	A	416	VAL	0	-0.005	0.000	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	417	SER	0	-0.018	-0.002	40.136	0.001	0.001	0.000	0.000	0.000	0.000
407	A	418	ALA	0	-0.008	0.002	42.179	0.000	0.000	0.000	0.000	0.000	0.000
408	A	419	GLY	0	0.001	-0.013	43.792	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	420	PRO	0	-0.028	0.016	46.532	0.001	0.001	0.000	0.000	0.000	0.000
410	A	421	THR	0	-0.024	-0.018	50.019	0.001	0.001	0.000	0.000	0.000	0.000
411	A	422	VAL	0	-0.061	-0.042	51.110	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	423	ALA	0	-0.005	-0.001	53.238	0.001	0.001	0.000	0.000	0.000	0.000
413	A	424	GLN	0	0.026	0.025	51.720	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	425	LYS	1	0.851	0.931	52.032	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	426	PRO	0	-0.041	-0.010	49.691	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)