FMO DATABASE

FMODB ID: LZZJ9

Calculation Name: 4DJK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJK

Chain ID: A

ChEMBL ID:

UniProt ID: P63235

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8420604.286115
FMO2-HF: Nuclear repulsion	8249714.626468
FMO2-HF: Total energy	-170889.659647
FMO2-MP2: Total energy	-171389.759932

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:GLN)

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

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.
-4.514	-4.862	12.232	-5.399	-6.484	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.018

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	THR	0	0.027	0.004	3.829	-0.044	1.847	-0.018	-0.813	-1.060	0.005
4	A	15	LEU	0	0.086	0.059	5.839	-0.712	-0.712	0.000	0.000	0.000	0.000
5	A	16	LEU	0	-0.009	-0.017	9.179	-0.289	-0.289	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.032	0.013	8.293	-0.188	-0.188	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.074	0.016	8.855	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	19	PHE	0	-0.033	-0.017	10.252	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.009	0.014	12.443	0.002	0.002	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.006	0.018	10.156	0.029	0.029	0.000	0.000	0.000	0.000
11	A	22	THR	0	0.014	0.005	12.873	0.019	0.019	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.016	0.012	15.465	0.034	0.034	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.126	-0.055	17.676	0.026	0.026	0.000	0.000	0.000	0.000
14	A	25	MET	0	-0.006	0.000	18.060	0.004	0.004	0.000	0.000	0.000	0.000
15	A	26	VAL	0	-0.006	0.001	20.228	0.021	0.021	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.065	-0.016	22.958	0.017	0.017	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.065	0.023	26.208	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	29	VAL	0	0.026	0.002	28.865	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	TYR	0	-0.064	-0.053	29.140	0.008	0.008	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.832	-0.923	30.952	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.063	-0.031	29.489	0.005	0.005	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.025	0.004	34.912	0.006	0.006	0.000	0.000	0.000	0.000
23	A	34	THR	0	0.049	0.026	36.383	0.004	0.004	0.000	0.000	0.000	0.000
24	A	35	PHE	0	0.027	0.002	30.694	0.004	0.004	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.064	0.033	36.636	0.006	0.006	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.051	-0.020	39.611	0.002	0.002	0.000	0.000	0.000	0.000
27	A	38	SER	0	-0.038	-0.021	38.750	0.000	0.000	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.016	0.018	40.708	0.003	0.003	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.014	-0.024	37.090	0.004	0.004	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.007	0.031	38.070	0.004	0.004	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.011	-0.006	34.193	0.003	0.003	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.013	-0.003	32.383	0.003	0.003	0.000	0.000	0.000	0.000
33	A	44	PHE	0	-0.004	-0.011	32.446	0.009	0.009	0.000	0.000	0.000	0.000
34	A	45	PHE	0	0.004	0.003	32.686	0.008	0.008	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.031	0.034	28.628	0.000	0.000	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.002	0.008	28.253	0.010	0.010	0.000	0.000	0.000	0.000
37	A	48	LEU	0	-0.032	-0.002	28.515	0.010	0.010	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.040	0.008	28.587	0.005	0.005	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.029	0.021	24.785	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.005	-0.019	24.037	0.017	0.017	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.030	-0.025	25.460	0.006	0.006	0.000	0.000	0.000	0.000
42	A	53	TRP	0	-0.013	-0.007	24.834	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	54	PHE	0	-0.005	0.005	18.960	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.011	-0.016	19.717	0.002	0.002	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.028	-0.008	20.188	0.013	0.013	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.032	0.010	21.084	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.009	-0.005	17.961	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.033	-0.021	16.230	0.007	0.007	0.000	0.000	0.000	0.000
49	A	60	CYS	0	-0.008	-0.004	17.358	0.010	0.010	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.037	0.019	18.249	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	62	ALA	0	0.010	0.007	13.465	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.799	-0.892	14.966	0.216	0.216	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.064	-0.012	16.135	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	65	ALA	0	-0.048	-0.019	14.162	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.054	-0.031	11.163	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.026	0.000	13.470	0.075	0.075	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.924	-0.921	15.432	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.035	-0.012	16.875	0.004	0.004	0.000	0.000	0.000	0.000
59	A	70	TRP	0	-0.002	0.034	12.051	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.810	-0.921	14.283	-0.243	-0.243	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.814	-0.911	14.878	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.055	0.041	18.211	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	GLY	0	-0.056	-0.008	18.439	0.007	0.007	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.098	0.028	19.380	0.015	0.015	0.000	0.000	0.000	0.000
65	A	76	PHE	0	-0.067	-0.027	21.930	0.017	0.017	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.020	0.015	19.952	0.016	0.016	0.000	0.000	0.000	0.000
67	A	78	TRP	0	0.016	0.016	16.828	0.033	0.033	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.007	0.010	21.993	0.016	0.016	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.052	-0.038	25.337	0.004	0.004	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.063	-0.045	22.175	0.009	0.009	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.023	-0.017	24.505	0.010	0.010	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.058	-0.027	27.000	0.009	0.009	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.028	0.026	29.429	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	PRO	0	-0.004	0.016	29.593	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.957	0.982	30.800	0.039	0.039	0.000	0.000	0.000	0.000
76	A	87	TRP	0	0.045	0.010	31.573	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	88	GLY	0	0.096	0.050	27.795	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	PHE	0	-0.007	-0.014	28.291	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.004	0.007	29.922	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	91	ALA	0	0.030	0.012	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.031	-0.028	24.573	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	SER	0	0.027	-0.012	27.348	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	94	PHE	0	0.018	0.020	30.485	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	GLY	0	-0.014	-0.001	26.665	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	TYR	0	-0.038	-0.019	26.696	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.004	-0.005	29.180	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.026	0.026	27.369	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ILE	0	-0.023	-0.001	26.966	0.004	0.004	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.055	-0.037	30.746	0.005	0.005	0.000	0.000	0.000	0.000
90	A	101	ILE	0	0.040	0.038	33.722	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.023	0.029	32.041	0.003	0.003	0.000	0.000	0.000	0.000
92	A	103	PHE	0	-0.001	-0.021	32.064	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.037	-0.018	34.201	0.002	0.002	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.066	0.034	34.588	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	MET	0	-0.007	0.012	30.793	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	LEU	0	0.009	-0.004	35.588	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	TYR	0	-0.032	-0.031	38.551	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	PHE	0	0.078	0.033	35.835	0.002	0.002	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.061	-0.024	36.855	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.038	-0.026	39.337	0.002	0.002	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.063	0.036	41.874	0.003	0.003	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.008	-0.004	39.619	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.029	-0.032	41.750	0.001	0.001	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.084	-0.042	44.152	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	TYR	0	-0.011	-0.008	44.418	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.010	-0.004	42.107	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	LEU	0	-0.051	-0.017	46.679	0.002	0.002	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.939	0.977	49.242	0.011	0.011	0.000	0.000	0.000	0.000
109	A	120	TRP	0	0.060	0.008	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.071	0.072	49.836	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.023	-0.002	50.543	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	LEU	0	-0.042	-0.002	46.226	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	ASN	0	-0.048	-0.063	44.743	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.847	-0.922	47.250	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.896	-0.940	50.326	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	127	PRO	0	-0.025	0.009	50.099	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.091	0.015	51.055	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	THR	0	-0.032	0.004	50.183	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.870	0.956	44.244	0.015	0.015	0.000	0.000	0.000	0.000
120	A	131	THR	0	0.047	0.009	46.058	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	132	ILE	0	-0.022	-0.006	46.111	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.014	0.005	46.209	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.008	0.011	42.360	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.002	-0.011	42.030	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	136	ILE	0	-0.024	-0.009	42.845	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	137	ILE	0	0.012	0.001	38.790	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.004	0.017	36.761	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	139	TRP	0	0.012	-0.026	38.306	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	140	ALA	0	-0.008	0.014	40.494	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	141	LEU	0	-0.003	-0.019	34.464	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.002	0.000	35.531	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.033	-0.012	36.499	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.050	-0.003	35.254	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	145	GLN	0	0.028	0.031	30.027	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	146	PHE	0	0.026	0.011	32.954	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	147	GLY	0	-0.005	0.020	34.734	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	148	GLY	0	-0.040	-0.034	31.247	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	149	THR	0	0.005	-0.017	26.040	0.005	0.005	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.922	0.975	26.620	0.182	0.182	0.000	0.000	0.000	0.000
140	A	151	TYR	0	-0.036	-0.035	26.519	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	152	THR	0	0.016	-0.013	26.657	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.065	0.047	21.894	0.009	0.009	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.981	0.981	23.784	0.221	0.221	0.000	0.000	0.000	0.000
144	A	155	ILE	0	-0.006	0.005	25.000	0.015	0.015	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.090	0.025	25.386	0.015	0.015	0.000	0.000	0.000	0.000
146	A	157	LYN	0	-0.033	0.023	18.939	0.016	0.016	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.041	-0.030	24.479	0.018	0.018	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.038	0.022	27.566	0.017	0.017	0.000	0.000	0.000	0.000
149	A	160	PHE	0	0.041	0.002	23.221	0.013	0.013	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.041	-0.029	22.368	0.013	0.013	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.020	-0.008	27.443	0.016	0.016	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.032	0.000	31.201	0.012	0.012	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.018	-0.022	27.396	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.025	0.008	24.098	0.013	0.013	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.001	0.005	28.615	0.014	0.014	0.000	0.000	0.000	0.000
156	A	167	PRO	0	-0.014	0.014	31.722	0.008	0.008	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.071	0.035	30.641	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.005	-0.001	30.525	0.005	0.005	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.030	-0.013	32.425	0.006	0.006	0.000	0.000	0.000	0.000
160	A	171	LEU	0	0.048	0.022	35.417	0.004	0.004	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.061	-0.031	30.659	0.005	0.005	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.020	-0.010	34.950	0.005	0.005	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.022	0.012	36.404	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.041	0.014	38.666	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.038	-0.017	36.798	0.003	0.003	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.045	-0.030	38.956	0.004	0.004	0.000	0.000	0.000	0.000
167	A	178	TYR	0	-0.018	-0.013	41.822	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.060	-0.007	40.486	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	HIS	0	-0.043	-0.010	42.650	0.002	0.002	0.000	0.000	0.000	0.000
170	A	193	THR	0	-0.031	-0.024	34.918	0.002	0.002	0.000	0.000	0.000	0.000
171	A	194	PHE	0	-0.005	-0.003	38.134	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	195	PHE	0	-0.007	-0.008	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.051	0.031	39.384	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.789	-0.885	42.183	0.051	0.051	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.025	-0.023	40.717	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	SER	0	-0.038	-0.025	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.854	0.926	48.633	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.055	0.024	47.796	0.002	0.002	0.000	0.000	0.000	0.000
179	A	202	GLY	0	0.095	0.038	45.846	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.059	-0.018	43.246	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.023	-0.027	39.286	0.005	0.005	0.000	0.000	0.000	0.000
182	A	205	VAL	0	0.041	0.038	39.174	0.002	0.002	0.000	0.000	0.000	0.000
183	A	206	VAL	0	0.021	0.010	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	207	PHE	0	-0.040	-0.025	31.642	0.000	0.000	0.000	0.000	0.000	0.000
185	A	208	VAL	0	0.016	0.027	33.704	0.000	0.000	0.000	0.000	0.000	0.000
186	A	209	ALA	0	0.060	0.027	32.960	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.009	-0.005	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	211	ILE	0	-0.017	-0.009	28.727	0.003	0.003	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.011	-0.028	28.271	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	213	SER	0	-0.064	-0.023	27.668	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	214	TYR	0	-0.068	-0.042	23.422	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	215	MET	0	-0.080	-0.006	23.308	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.063	0.005	22.496	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.027	-0.006	17.060	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	218	GLU	-1	-0.755	-0.835	17.254	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	219	ALA	0	0.009	0.023	17.105	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	220	SER	0	-0.097	-0.052	14.393	-0.061	-0.061	0.000	0.000	0.000	0.000
198	A	221	ALA	0	-0.002	-0.007	13.287	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	222	THR	0	0.067	0.005	11.999	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	223	HIS	0	-0.080	-0.019	9.112	0.078	0.078	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.024	-0.034	7.746	-0.169	-0.169	0.000	0.000	0.000	0.000
202	A	225	ASN	0	0.033	0.017	6.613	0.441	0.441	0.000	0.000	0.000	0.000
203	A	226	GLU	-1	-1.032	-0.998	4.438	-2.086	-1.901	-0.001	-0.014	-0.169	0.000
204	A	227	MET	0	-0.072	-0.028	3.108	-3.560	-2.749	0.112	-0.510	-0.414	-0.003
205	A	228	SER	0	0.049	0.010	2.097	0.063	-1.829	12.124	-5.769	-4.463	-0.016
206	A	229	ASN	0	-0.026	-0.018	2.912	1.275	-0.068	0.015	1.707	-0.378	-0.001
207	A	230	PRO	0	0.067	0.050	5.714	-0.325	-0.325	0.000	0.000	0.000	0.000
208	A	231	GLY	0	0.011	-0.003	7.860	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	232	ARG	1	0.905	0.948	11.012	-0.996	-0.996	0.000	0.000	0.000	0.000
210	A	233	ASP	-1	-0.815	-0.939	8.655	2.092	2.092	0.000	0.000	0.000	0.000
211	A	234	TYR	0	0.124	0.081	9.778	-0.166	-0.166	0.000	0.000	0.000	0.000
212	A	235	PRO	0	-0.046	-0.030	11.246	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.008	-0.001	13.432	-0.077	-0.077	0.000	0.000	0.000	0.000
214	A	237	ALA	0	0.013	0.018	11.459	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	238	MET	0	-0.020	0.002	13.608	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	239	LEU	0	0.001	0.001	16.382	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	240	LEU	0	0.001	-0.008	16.118	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.029	0.003	15.040	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.055	0.008	18.552	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	243	VAL	0	0.036	0.007	21.340	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	244	ALA	0	-0.006	-0.002	20.944	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.048	0.022	22.280	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.001	0.038	24.166	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	247	CYS	0	-0.038	-0.003	25.573	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.008	-0.011	25.274	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.064	-0.048	27.377	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.017	-0.043	29.179	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.024	0.018	31.056	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	252	GLY	0	-0.003	0.003	32.282	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.018	0.015	33.754	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	254	LEU	0	0.007	-0.028	35.159	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.057	-0.027	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	256	ILE	0	0.015	-0.002	37.336	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	257	ALA	0	-0.002	-0.012	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	258	MET	0	-0.094	-0.035	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	259	VAL	0	-0.029	-0.009	42.945	0.002	0.002	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.020	0.000	44.213	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	261	PRO	0	0.010	0.013	45.428	0.002	0.002	0.000	0.000	0.000	0.000
239	A	262	GLY	0	0.052	0.035	45.295	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	263	ASN	0	-0.134	-0.068	45.957	0.001	0.001	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.843	-0.951	48.492	0.018	0.018	0.000	0.000	0.000	0.000
242	A	265	ILE	0	-0.017	0.024	41.916	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	266	ASN	0	0.059	0.023	44.784	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	267	LEU	0	0.019	0.000	40.423	0.001	0.001	0.000	0.000	0.000	0.000
245	A	268	SER	0	-0.038	-0.010	39.816	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	269	ALA	0	-0.001	-0.009	40.386	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	270	GLY	0	0.115	0.076	40.745	0.000	0.000	0.000	0.000	0.000	0.000
248	A	271	VAL	0	-0.001	-0.014	36.336	0.003	0.003	0.000	0.000	0.000	0.000
249	A	272	MET	0	-0.016	-0.008	39.470	0.003	0.003	0.000	0.000	0.000	0.000
250	A	273	GLN	0	-0.001	0.014	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	274	THR	0	0.047	0.012	40.455	0.003	0.003	0.000	0.000	0.000	0.000
252	A	275	PHE	0	-0.036	-0.019	37.491	0.002	0.002	0.000	0.000	0.000	0.000
253	A	276	THR	0	-0.018	-0.008	42.809	0.001	0.001	0.000	0.000	0.000	0.000
254	A	277	VAL	0	-0.003	-0.008	46.115	0.001	0.001	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.016	0.011	41.197	0.003	0.003	0.000	0.000	0.000	0.000
256	A	279	MET	0	-0.052	-0.028	42.894	0.001	0.001	0.000	0.000	0.000	0.000
257	A	280	SER	0	-0.025	-0.027	46.490	0.001	0.001	0.000	0.000	0.000	0.000
258	A	281	HIS	0	-0.095	-0.049	47.587	0.005	0.005	0.000	0.000	0.000	0.000
259	A	282	VAL	0	-0.005	0.007	46.605	0.002	0.002	0.000	0.000	0.000	0.000
260	A	283	ALA	0	0.038	-0.001	47.766	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	284	PRO	0	-0.003	0.015	49.746	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	285	GLU	-1	-0.949	-0.951	52.320	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	286	ILE	0	0.029	-0.020	46.457	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	287	GLU	-1	-0.794	-0.856	47.582	0.010	0.010	0.000	0.000	0.000	0.000
265	A	288	TRP	0	-0.109	-0.058	48.107	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	289	THR	0	0.015	-0.011	42.816	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	290	VAL	0	0.049	0.028	43.229	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.889	0.940	43.207	0.014	0.014	0.000	0.000	0.000	0.000
269	A	292	VAL	0	0.007	0.002	40.877	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	293	ILE	0	0.006	0.009	38.043	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	294	SER	0	0.010	-0.005	38.645	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	295	ALA	0	-0.016	-0.007	39.387	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	296	LEU	0	-0.022	-0.017	34.943	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	297	LEU	0	0.016	0.010	34.303	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	298	LEU	0	0.004	0.002	35.119	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	299	LEU	0	-0.026	0.001	33.041	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	300	GLY	0	0.049	0.021	31.350	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	301	VAL	0	0.000	-0.007	31.104	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	302	LEU	0	-0.021	-0.003	32.500	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	303	ALA	0	-0.040	-0.014	29.574	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	304	GLU	-1	-0.774	-0.876	26.148	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	305	ILE	0	0.037	0.043	28.840	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	306	ALA	0	0.009	0.001	30.731	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	307	SER	0	-0.086	-0.074	25.570	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	308	TRP	0	-0.021	-0.042	26.464	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	309	ILE	0	-0.062	-0.012	28.565	0.004	0.004	0.000	0.000	0.000	0.000
287	A	310	VAL	0	-0.048	-0.041	27.084	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	311	GLY	0	0.010	0.020	24.694	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.121	0.052	24.674	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	313	SER	0	-0.039	-0.021	25.912	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	314	ARG	1	0.882	0.942	23.696	0.260	0.260	0.000	0.000	0.000	0.000
292	A	315	GLY	0	0.021	0.018	22.723	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	316	MET	0	-0.045	0.004	23.597	0.005	0.005	0.000	0.000	0.000	0.000
294	A	317	TYR	0	0.041	0.014	25.943	0.017	0.017	0.000	0.000	0.000	0.000
295	A	318	VAL	0	-0.018	-0.009	22.333	0.008	0.008	0.000	0.000	0.000	0.000
296	A	319	THR	0	-0.005	-0.001	25.446	0.003	0.003	0.000	0.000	0.000	0.000
297	A	320	ALA	0	0.032	0.015	28.791	0.007	0.007	0.000	0.000	0.000	0.000
298	A	321	GLN	0	-0.029	-0.018	26.193	0.014	0.014	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.857	0.903	22.700	0.213	0.213	0.000	0.000	0.000	0.000
300	A	323	ASN	0	-0.088	-0.051	29.061	0.012	0.012	0.000	0.000	0.000	0.000
301	A	324	LEU	0	0.018	0.032	32.215	0.007	0.007	0.000	0.000	0.000	0.000
302	A	325	LEU	0	-0.011	-0.001	30.594	0.008	0.008	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.012	0.010	32.120	0.007	0.007	0.000	0.000	0.000	0.000
304	A	327	ALA	0	0.092	0.047	35.159	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	328	ALA	0	-0.012	-0.016	37.844	0.000	0.000	0.000	0.000	0.000	0.000
306	A	329	PHE	0	-0.024	0.011	34.885	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.036	-0.041	33.191	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	331	LYS	1	0.941	0.961	34.097	0.114	0.114	0.000	0.000	0.000	0.000
309	A	332	MET	0	-0.012	-0.010	26.964	0.001	0.001	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.006	0.028	32.274	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	334	LYS	1	0.955	0.989	31.065	0.185	0.185	0.000	0.000	0.000	0.000
312	A	335	ASN	0	-0.021	-0.043	29.823	0.007	0.007	0.000	0.000	0.000	0.000
313	A	336	GLY	0	-0.052	-0.005	27.600	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	337	VAL	0	0.072	0.007	28.586	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	338	PRO	0	-0.005	0.018	28.245	0.007	0.007	0.000	0.000	0.000	0.000
316	A	339	VAL	0	0.034	0.007	31.299	0.003	0.003	0.000	0.000	0.000	0.000
317	A	340	THR	0	0.048	0.045	34.811	0.002	0.002	0.000	0.000	0.000	0.000
318	A	341	LEU	0	0.041	0.038	30.383	0.006	0.006	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.032	0.025	31.658	0.004	0.004	0.000	0.000	0.000	0.000
320	A	343	ILE	0	0.036	0.005	34.029	0.007	0.007	0.000	0.000	0.000	0.000
321	A	344	SER	0	-0.043	-0.032	37.158	0.006	0.006	0.000	0.000	0.000	0.000
322	A	345	GLN	0	0.055	0.031	30.966	0.003	0.003	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.005	-0.012	35.342	0.005	0.005	0.000	0.000	0.000	0.000
324	A	347	VAL	0	-0.017	0.001	38.176	0.006	0.006	0.000	0.000	0.000	0.000
325	A	348	ILE	0	0.026	0.015	36.854	0.005	0.005	0.000	0.000	0.000	0.000
326	A	349	THR	0	0.002	-0.007	36.724	0.006	0.006	0.000	0.000	0.000	0.000
327	A	350	SER	0	-0.028	-0.030	38.714	0.005	0.005	0.000	0.000	0.000	0.000
328	A	351	ILE	0	-0.042	-0.016	42.040	0.004	0.004	0.000	0.000	0.000	0.000
329	A	352	ALA	0	-0.009	0.000	40.075	0.004	0.004	0.000	0.000	0.000	0.000
330	A	353	LEU	0	-0.005	0.011	41.154	0.004	0.004	0.000	0.000	0.000	0.000
331	A	354	ILE	0	-0.013	0.004	43.114	0.004	0.004	0.000	0.000	0.000	0.000
332	A	355	ILE	0	-0.002	-0.002	45.924	0.003	0.003	0.000	0.000	0.000	0.000
333	A	356	LEU	0	0.006	0.013	41.569	0.003	0.003	0.000	0.000	0.000	0.000
334	A	357	THR	0	-0.045	-0.034	44.946	0.003	0.003	0.000	0.000	0.000	0.000
335	A	358	ASN	0	-0.070	-0.040	46.850	0.003	0.003	0.000	0.000	0.000	0.000
336	A	359	THR	0	0.000	-0.005	49.677	0.000	0.000	0.000	0.000	0.000	0.000
337	A	360	GLY	0	0.060	0.036	49.663	0.000	0.000	0.000	0.000	0.000	0.000
338	A	361	GLY	0	-0.024	0.011	50.859	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	GLY	0	0.072	-0.001	49.652	0.001	0.001	0.000	0.000	0.000	0.000
340	A	363	ASN	0	-0.007	-0.005	46.700	0.000	0.000	0.000	0.000	0.000	0.000
341	A	364	ASN	0	-0.018	-0.021	44.935	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	365	MET	0	-0.027	0.016	44.123	0.000	0.000	0.000	0.000	0.000	0.000
343	A	366	SER	0	-0.014	-0.004	44.271	0.000	0.000	0.000	0.000	0.000	0.000
344	A	367	PHE	0	-0.012	-0.014	36.735	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	368	LEU	0	0.029	0.010	38.894	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	369	ILE	0	0.026	0.016	39.650	0.000	0.000	0.000	0.000	0.000	0.000
347	A	370	ALA	0	-0.005	0.001	39.084	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	371	LEU	0	-0.048	-0.004	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	372	ALA	0	0.053	0.009	35.566	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	373	LEU	0	0.016	0.000	36.636	0.000	0.000	0.000	0.000	0.000	0.000
351	A	374	THR	0	-0.067	-0.026	32.179	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	375	VAL	0	0.007	-0.006	31.885	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.036	0.020	32.635	0.000	0.000	0.000	0.000	0.000	0.000
354	A	377	ILE	0	0.005	0.003	32.859	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	378	TYR	0	-0.020	-0.059	23.972	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	379	LEU	0	-0.028	-0.008	29.536	0.000	0.000	0.000	0.000	0.000	0.000
357	A	380	CYS	0	-0.029	0.001	30.906	0.005	0.005	0.000	0.000	0.000	0.000
358	A	381	ALA	0	-0.012	-0.004	27.372	0.004	0.004	0.000	0.000	0.000	0.000
359	A	382	TYR	0	0.007	-0.037	23.317	0.008	0.008	0.000	0.000	0.000	0.000
360	A	383	PHE	0	-0.016	0.003	27.448	0.011	0.011	0.000	0.000	0.000	0.000
361	A	384	MET	0	-0.030	-0.020	29.003	0.004	0.004	0.000	0.000	0.000	0.000
362	A	385	LEU	0	-0.027	0.006	21.571	0.002	0.002	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.061	0.018	24.251	0.009	0.009	0.000	0.000	0.000	0.000
364	A	387	ILE	0	-0.022	-0.012	26.580	0.011	0.011	0.000	0.000	0.000	0.000
365	A	388	GLY	0	0.045	0.007	26.666	0.005	0.005	0.000	0.000	0.000	0.000
366	A	389	TYR	0	0.010	-0.023	20.056	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	390	ILE	0	-0.030	-0.017	24.507	0.014	0.014	0.000	0.000	0.000	0.000
368	A	391	VAL	0	-0.045	-0.030	27.369	0.006	0.006	0.000	0.000	0.000	0.000
369	A	392	LEU	0	0.014	0.022	20.841	0.002	0.002	0.000	0.000	0.000	0.000
370	A	393	VAL	0	-0.028	-0.013	23.073	0.011	0.011	0.000	0.000	0.000	0.000
371	A	394	LEU	0	-0.032	-0.037	25.067	0.004	0.004	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.909	0.952	28.604	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	396	HIS	0	0.016	0.025	24.854	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	397	PRO	0	-0.040	-0.011	24.109	0.011	0.011	0.000	0.000	0.000	0.000
375	A	398	ASP	-1	-0.863	-0.936	24.028	0.057	0.057	0.000	0.000	0.000	0.000
376	A	399	LEU	0	0.015	-0.015	19.216	-0.022	-0.022	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.792	0.881	18.138	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	401	ARG	1	0.891	0.967	15.251	-0.122	-0.122	0.000	0.000	0.000	0.000
379	A	402	THR	0	-0.029	0.003	8.815	0.022	0.022	0.000	0.000	0.000	0.000
380	A	403	PHE	0	-0.046	-0.029	10.405	0.216	0.216	0.000	0.000	0.000	0.000
381	A	404	ASN	0	0.009	-0.004	12.434	-0.127	-0.127	0.000	0.000	0.000	0.000
382	A	405	ILE	0	-0.007	0.018	15.636	0.088	0.088	0.000	0.000	0.000	0.000
383	A	406	PRO	0	-0.004	-0.041	16.820	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	407	GLY	0	0.049	0.032	19.285	-0.023	-0.023	0.000	0.000	0.000	0.000
385	A	408	GLY	0	-0.003	0.018	21.981	-0.033	-0.033	0.000	0.000	0.000	0.000
386	A	409	LYS	1	0.902	0.929	22.790	-0.154	-0.154	0.000	0.000	0.000	0.000
387	A	410	GLY	0	0.036	0.028	25.072	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	411	VAL	0	-0.007	-0.004	23.226	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	412	LYN	0	-0.025	0.023	20.415	-0.023	-0.023	0.000	0.000	0.000	0.000
390	A	413	LEU	0	0.055	0.018	23.594	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	414	VAL	0	0.000	0.004	27.021	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	415	VAL	0	0.005	-0.006	22.450	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	416	ALA	0	0.044	0.022	24.744	-0.013	-0.013	0.000	0.000	0.000	0.000
394	A	417	ILE	0	-0.059	-0.032	26.012	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	418	VAL	0	0.002	0.010	27.990	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	419	GLY	0	0.061	0.031	26.687	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	420	LEU	0	-0.035	-0.001	27.607	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	421	LEU	0	0.007	0.003	30.109	-0.010	-0.010	0.000	0.000	0.000	0.000
399	A	422	THR	0	0.034	0.008	29.428	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	423	SER	0	-0.021	-0.020	29.334	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	424	ILE	0	0.003	-0.004	31.491	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	425	MET	0	-0.036	-0.009	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	426	ALA	0	0.059	0.018	33.110	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	427	PHE	0	-0.028	0.009	35.082	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	428	ILE	0	-0.008	0.007	36.649	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	429	VAL	0	0.047	0.019	38.247	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	430	SER	0	0.004	-0.028	36.949	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	431	PHE	0	-0.110	-0.069	39.498	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	432	LEU	0	-0.070	-0.025	43.002	0.000	0.000	0.000	0.000	0.000	0.000
410	A	433	PRO	0	-0.008	0.013	44.588	0.004	0.004	0.000	0.000	0.000	0.000
411	A	434	PRO	0	0.011	-0.008	45.102	0.001	0.001	0.000	0.000	0.000	0.000
412	A	435	ASP	-1	-0.928	-0.948	48.269	0.019	0.019	0.000	0.000	0.000	0.000
413	A	436	ASN	0	-0.038	-0.050	50.295	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	437	ILE	0	-0.025	0.006	44.374	0.002	0.002	0.000	0.000	0.000	0.000
415	A	438	GLN	0	-0.025	-0.033	45.208	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	439	GLY	0	0.033	0.038	48.379	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	440	ASP	-1	-0.865	-0.911	49.482	0.000	0.000	0.000	0.000	0.000	0.000
418	A	441	SER	0	0.011	-0.044	50.027	0.000	0.000	0.000	0.000	0.000	0.000
419	A	442	THR	0	0.019	-0.013	51.607	0.000	0.000	0.000	0.000	0.000	0.000
420	A	443	ASP	-1	-0.841	-0.904	49.409	0.008	0.008	0.000	0.000	0.000	0.000
421	A	444	MET	0	-0.069	-0.011	51.391	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	445	TYR	0	0.046	0.003	41.902	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	446	VAL	0	0.008	0.008	45.877	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	447	GLU	-1	-0.871	-0.932	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	448	LEU	0	0.019	0.005	45.900	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	449	LEU	0	-0.003	0.019	40.173	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	450	VAL	0	-0.005	-0.002	43.125	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	451	VAL	0	0.009	0.001	44.453	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	452	SER	0	-0.031	-0.019	42.603	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	453	PHE	0	0.020	-0.008	36.598	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	454	LEU	0	0.002	0.003	40.313	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	455	VAL	0	-0.021	-0.007	42.105	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	456	VAL	0	-0.018	-0.016	37.031	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	457	LEU	0	-0.019	0.002	36.431	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	458	ALA	0	0.018	-0.001	38.459	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	459	LEU	0	-0.021	-0.023	37.760	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	460	PRO	0	-0.008	0.007	33.916	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	461	PHE	0	-0.019	-0.026	35.197	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	462	ILE	0	-0.026	-0.008	38.121	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	463	LEU	0	-0.002	0.006	36.401	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	464	TYR	0	0.012	0.026	33.380	0.001	0.001	0.000	0.000	0.000	0.000
442	A	465	ALA	0	-0.055	-0.019	37.206	0.000	0.000	0.000	0.000	0.000	0.000
443	A	466	VAL	0	-0.053	-0.035	39.724	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	491	HIS	0	0.045	0.004	17.241	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	492	PHE	0	-0.022	0.005	11.603	0.062	0.062	0.000	0.000	0.000	0.000
446	A	493	PHE	0	0.046	0.004	16.902	0.030	0.030	0.000	0.000	0.000	0.000
447	A	494	LEU	0	-0.038	-0.003	20.161	0.031	0.031	0.000	0.000	0.000	0.000
448	A	495	HIS	0	0.130	0.069	20.579	-0.047	-0.047	0.000	0.000	0.000	0.000
449	A	496	PRO	0	0.046	-0.003	18.435	-0.028	-0.028	0.000	0.000	0.000	0.000
450	A	497	ARG	1	0.890	0.955	20.244	0.047	0.047	0.000	0.000	0.000	0.000
451	A	498	ALA	0	-0.045	-0.022	22.480	0.002	0.002	0.000	0.000	0.000	0.000
452	A	499	ARG	1	0.753	0.878	15.527	0.306	0.306	0.000	0.000	0.000	0.000
453	A	500	SER	0	-0.013	-0.032	18.682	0.019	0.019	0.000	0.000	0.000	0.000
454	A	501	PRO	0	0.005	0.036	14.940	0.016	0.016	0.000	0.000	0.000	0.000

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