FMO DATABASE

FMODB ID: 431KN

Calculation Name: 3U0R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BZZ5

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7083846.586025
FMO2-HF: Nuclear repulsion	6914049.463385
FMO2-HF: Total energy	-169797.12264
FMO2-MP2: Total energy	-170297.488372

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-12.558	-4.404	4.002	-4.069	-8.088	-0.018

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.017

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	4	VAL	0	0.001	-0.006	3.879	-0.246	1.678	-0.020	-1.054	-0.850	0.003
4	A	5	GLU	-1	-0.866	-0.918	6.869	0.763	0.763	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.825	-0.896	3.962	0.380	0.750	0.000	-0.043	-0.327	0.000
6	A	7	LEU	0	0.008	0.019	3.238	-1.530	-0.757	0.035	-0.230	-0.578	0.001
7	A	8	TYR	0	0.004	-0.018	6.831	-0.630	-0.630	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.820	0.901	7.926	-1.005	-1.005	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.008	-0.018	7.336	-0.431	-0.431	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.011	0.005	10.129	-0.212	-0.212	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.016	-0.006	11.929	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.025	0.019	12.012	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.023	-0.014	11.280	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.041	-0.017	15.051	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.916	-0.965	17.654	0.230	0.230	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.028	-0.007	18.104	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.023	-0.016	19.841	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.972	-0.979	21.896	0.056	0.056	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.082	-0.052	22.002	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.017	0.009	16.396	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.062	0.022	17.202	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.102	-0.044	18.359	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.011	-0.007	14.217	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.894	0.931	13.337	0.187	0.187	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.891	-0.940	11.272	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.026	0.006	9.312	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.055	-0.045	8.558	0.082	0.082	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.022	-0.023	7.284	0.184	0.184	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.013	0.012	3.773	-0.470	-0.217	0.001	-0.034	-0.221	0.000
30	A	31	ILE	0	-0.057	-0.038	3.592	-0.545	0.026	0.009	-0.229	-0.352	-0.001
31	A	32	LEU	0	-0.024	-0.005	6.161	0.028	0.028	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.836	-0.915	2.825	-2.736	-2.098	0.251	-0.298	-0.591	-0.001
33	A	34	GLY	0	-0.030	-0.020	2.304	-4.073	-2.286	3.047	-2.144	-2.690	-0.019
34	A	35	VAL	0	-0.042	-0.021	3.374	0.166	-0.273	0.009	0.668	-0.238	-0.001
35	A	36	LYS	1	0.819	0.912	3.946	1.106	1.281	-0.001	-0.034	-0.140	0.000
36	A	37	GLY	0	-0.023	0.003	2.564	-0.827	0.149	0.528	-0.635	-0.869	0.001
37	A	38	GLY	0	0.027	0.014	3.448	0.122	0.201	0.030	0.154	-0.262	-0.001
38	A	39	THR	0	0.032	0.002	6.190	0.072	0.072	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.814	0.894	7.751	-0.648	-0.648	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.786	-0.891	2.801	0.019	0.952	0.114	-0.187	-0.860	0.000
41	A	42	LYS	1	0.868	0.915	4.938	0.206	0.320	-0.001	-0.003	-0.110	0.000
42	A	43	ARG	1	0.879	0.936	6.839	-0.189	-0.189	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.037	0.002	7.124	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.067	0.038	5.945	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.034	0.013	8.009	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.070	-0.051	11.241	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.023	-0.038	8.711	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.064	0.048	8.227	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.012	0.030	11.582	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.834	0.935	14.445	-0.274	-0.274	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.024	-0.009	12.704	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.018	0.040	15.300	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.834	0.914	16.048	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.002	-0.004	17.288	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.005	0.008	14.494	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.038	0.028	17.251	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.832	-0.920	16.940	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.044	-0.036	11.812	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.031	0.029	14.746	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.771	-0.894	16.546	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.047	-0.016	12.035	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.015	0.009	12.020	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.014	0.000	13.083	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.011	-0.010	14.397	0.030	0.030	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.021	0.028	9.221	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.007	-0.024	11.009	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.001	-0.010	13.160	0.029	0.029	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.788	-0.884	10.421	-0.558	-0.558	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.053	-0.025	8.484	0.046	0.046	0.000	0.000	0.000	0.000
70	A	71	CYS	0	-0.089	-0.056	12.613	0.062	0.062	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.934	-0.964	15.759	-0.167	-0.167	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.827	-0.894	11.398	-0.179	-0.179	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.813	-0.894	12.488	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.829	-0.880	13.580	0.088	0.088	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.070	0.022	15.554	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.160	-0.105	15.707	0.023	0.023	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.041	0.001	10.343	0.045	0.045	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.835	0.907	13.742	0.067	0.067	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.823	0.897	16.430	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.019	0.001	13.688	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.020	0.004	13.644	0.012	0.012	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.050	0.006	15.397	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.771	0.876	18.020	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.832	-0.900	16.186	0.112	0.112	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.026	0.025	18.539	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.003	-0.012	20.140	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.031	-0.020	18.995	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.029	-0.001	14.351	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.037	0.003	20.341	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.019	-0.022	22.478	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.041	0.015	24.499	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.902	-0.972	27.009	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.008	0.005	22.367	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.030	0.016	24.905	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.035	0.005	26.975	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.818	0.905	19.181	0.140	0.140	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.011	-0.009	21.620	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.002	-0.005	24.030	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.857	-0.901	26.794	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.036	0.026	20.750	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.041	-0.032	22.965	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.027	-0.038	25.348	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.011	-0.011	25.671	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.042	0.016	21.017	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.067	-0.026	25.237	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.053	-0.043	26.986	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.055	-0.032	23.911	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.802	-0.896	26.688	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.829	-0.895	24.178	0.026	0.026	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.029	0.002	26.315	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.017	-0.004	24.163	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.750	-0.843	20.563	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.050	0.040	23.725	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.079	-0.047	27.169	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.031	-0.014	21.074	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.054	0.037	23.757	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.027	-0.029	25.494	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.002	-0.014	26.663	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.019	0.033	23.764	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.044	0.021	25.751	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.014	-0.021	28.741	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.084	-0.031	26.790	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.055	0.017	26.056	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.001	-0.002	28.909	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.848	0.902	31.630	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.091	-0.011	25.453	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.775	-0.901	31.164	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.035	0.035	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.851	0.910	35.532	0.012	0.012	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.047	0.024	32.337	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.050	-0.043	30.932	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.036	-0.026	32.192	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.027	0.021	34.651	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.022	0.027	30.978	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.010	-0.011	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.009	-0.019	33.840	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.043	-0.026	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.005	-0.031	29.526	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.065	-0.030	33.865	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.037	-0.020	37.336	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.074	-0.031	35.218	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.037	0.037	33.234	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.847	-0.905	29.492	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.872	-0.936	33.851	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.018	-0.016	32.038	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.007	0.019	29.957	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.840	0.884	32.722	0.029	0.029	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.840	-0.911	36.125	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.790	0.877	30.739	0.022	0.022	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.023	0.017	33.631	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.032	0.013	34.857	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.814	0.892	36.121	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.004	0.019	31.645	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.051	0.025	35.463	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.014	0.012	38.356	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.145	-0.099	37.147	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.905	0.965	33.161	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.104	0.079	36.956	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.897	0.944	39.308	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.128	-0.084	36.445	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.017	0.030	34.649	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.016	0.002	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.799	-0.903	40.650	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.989	-0.982	39.779	0.014	0.014	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.009	0.007	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.069	-0.020	39.556	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.044	0.017	41.879	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.847	0.901	44.161	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.798	-0.888	43.688	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.029	-0.006	39.819	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.779	-0.862	42.290	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.826	-0.902	45.126	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.007	0.026	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.014	0.005	40.645	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.008	0.005	42.919	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.033	-0.028	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.803	-0.889	40.095	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.006	-0.024	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.719	0.852	44.809	0.015	0.015	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.830	0.896	42.454	0.025	0.025	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.001	0.003	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.057	-0.037	44.611	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.876	-0.917	48.052	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.970	-0.970	45.401	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.040	-0.006	44.833	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.017	-0.016	45.323	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.066	0.021	47.999	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.896	-0.935	46.085	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.752	-0.852	42.230	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.052	0.025	45.316	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.041	-0.015	47.842	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.051	-0.024	41.756	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.093	0.026	41.387	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.013	0.012	45.995	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.833	0.935	43.044	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.037	-0.008	41.484	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.010	0.004	45.053	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.055	-0.052	47.876	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.004	0.005	46.602	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.028	0.000	44.292	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.867	0.914	46.003	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.087	-0.085	49.598	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.005	0.002	49.592	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.008	-0.006	49.682	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.059	-0.029	54.216	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.015	-0.010	57.066	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.018	0.004	58.607	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.039	0.033	55.338	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.893	0.932	55.800	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.005	-0.001	57.210	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.014	-0.011	54.815	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.010	0.012	51.456	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.012	-0.014	55.126	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.850	-0.922	58.245	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.019	0.022	51.116	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.041	-0.021	54.805	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.043	-0.024	56.475	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.874	-0.936	54.005	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.004	0.005	50.947	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.019	-0.031	55.185	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.859	-0.907	58.418	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.056	-0.032	60.075	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.868	-0.929	63.285	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.066	-0.019	61.463	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.038	-0.017	64.792	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.017	-0.005	64.009	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.022	-0.035	64.325	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	PRO	0	-0.002	-0.011	65.255	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.080	-0.042	66.294	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.819	-0.897	61.003	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.017	-0.010	58.751	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.870	-0.920	55.722	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.011	0.023	57.864	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.061	-0.036	60.484	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.853	-0.941	56.134	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.940	0.986	54.584	0.014	0.014	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.066	0.046	57.107	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.036	-0.008	59.438	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.041	-0.023	51.275	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	CYS	0	0.017	0.026	55.268	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.014	-0.037	56.346	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.795	0.879	54.479	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.028	-0.014	52.079	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.022	0.019	55.283	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.016	-0.015	58.349	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.062	-0.035	55.422	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.008	0.018	54.379	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.033	0.033	58.391	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.027	-0.019	62.234	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.958	0.969	64.605	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.058	-0.031	65.156	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.033	0.033	60.534	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	HIS	0	-0.006	0.000	63.944	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.032	-0.011	64.654	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.004	-0.010	65.925	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.827	0.908	62.233	0.009	0.009	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.098	0.047	59.920	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.018	-0.011	65.830	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	THR	0	0.019	0.001	69.145	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.012	0.010	65.353	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.046	0.000	63.482	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.089	-0.045	69.024	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.867	-0.943	72.119	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	GLN	0	-0.003	0.011	68.764	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.019	0.034	66.710	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.003	-0.011	69.851	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.054	-0.038	72.992	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.008	-0.004	70.950	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.029	0.005	69.716	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.022	-0.011	71.673	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.016	-0.018	67.527	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.056	-0.023	66.333	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.052	0.029	60.767	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.031	-0.012	61.787	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.017	0.001	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.014	0.006	56.287	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.938	-0.987	56.242	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.017	-0.014	57.949	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.051	0.005	60.072	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.767	-0.874	63.323	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.070	0.022	61.483	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	GLN	0	0.006	0.010	64.944	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.029	-0.011	67.358	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.776	-0.882	62.058	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.022	0.021	64.828	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.015	-0.015	66.445	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.804	0.875	63.431	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.019	0.020	60.938	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.013	0.011	65.074	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.002	0.000	68.366	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.796	-0.875	63.205	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	MET	0	0.013	0.023	64.392	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.041	-0.013	66.772	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.018	-0.023	68.640	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.040	-0.013	64.955	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	CYS	0	-0.004	0.034	68.226	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.059	0.034	70.175	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.930	-0.959	71.334	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.029	-0.025	72.722	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.771	-0.870	74.037	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.816	0.906	72.905	0.007	0.007	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.022	0.018	76.909	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.792	-0.905	78.368	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.003	-0.009	79.136	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.007	-0.010	74.382	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.029	0.022	77.407	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.814	0.899	79.224	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.868	0.930	76.471	0.006	0.006	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.020	0.013	74.213	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.018	-0.020	77.695	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.906	-0.975	81.243	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.842	0.933	75.242	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.014	-0.013	78.758	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.061	-0.047	79.979	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.849	-0.900	78.853	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.009	-0.002	75.549	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	MET	0	-0.081	-0.030	80.597	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.039	0.029	83.776	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.020	0.001	86.531	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.007	0.008	90.277	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	PRO	0	0.051	0.003	85.214	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	LYS	1	0.921	0.965	77.686	0.001	0.001	0.000	0.000	0.000	0.000
323	A	338	LEU	0	0.014	0.017	80.604	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	GLN	0	0.051	0.036	74.534	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	PHE	0	0.003	-0.017	76.407	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	SER	0	0.048	0.018	71.213	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	TYR	0	0.007	-0.027	71.014	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	VAL	0	0.020	0.004	74.075	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.762	-0.850	71.941	0.001	0.001	0.000	0.000	0.000	0.000
330	A	345	CYS	0	-0.037	-0.001	70.519	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	LEU	0	0.031	0.035	72.623	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LEU	0	0.001	0.000	75.369	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	TYR	0	-0.029	-0.025	70.447	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	SER	0	0.013	-0.011	72.525	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	PHE	0	-0.020	-0.015	74.240	0.000	0.000	0.000	0.000	0.000	0.000
336	A	351	HIS	0	-0.038	-0.018	77.330	0.000	0.000	0.000	0.000	0.000	0.000
337	A	352	GLN	0	-0.023	-0.018	72.535	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	LEU	0	0.028	0.011	73.368	0.000	0.000	0.000	0.000	0.000	0.000
339	A	354	GLY	0	0.024	0.007	76.804	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	ARG	1	0.835	0.913	76.280	0.000	0.000	0.000	0.000	0.000	0.000
341	A	356	LYS	1	0.806	0.903	73.600	0.003	0.003	0.000	0.000	0.000	0.000
342	A	357	LEU	0	-0.002	0.002	80.011	0.000	0.000	0.000	0.000	0.000	0.000
343	A	358	PRO	0	0.002	-0.008	83.182	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.818	-0.913	85.862	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	360	PHE	0	0.013	-0.005	82.828	0.000	0.000	0.000	0.000	0.000	0.000
346	A	361	LEU	0	-0.098	-0.061	85.425	0.000	0.000	0.000	0.000	0.000	0.000
347	A	362	THR	0	-0.052	-0.014	88.745	0.000	0.000	0.000	0.000	0.000	0.000
348	A	363	ALA	0	0.016	0.032	90.539	0.000	0.000	0.000	0.000	0.000	0.000
349	A	364	LYS	1	0.852	0.923	88.280	0.003	0.003	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.049	-0.005	83.795	0.000	0.000	0.000	0.000	0.000	0.000
351	A	366	ASN	0	0.039	0.014	87.637	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ALA	0	0.039	0.009	90.055	0.000	0.000	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.847	-0.927	93.481	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	369	LYS	1	0.823	0.916	87.805	0.003	0.003	0.000	0.000	0.000	0.000
355	A	370	LEU	0	0.078	0.044	91.258	0.000	0.000	0.000	0.000	0.000	0.000
356	A	371	LYS	1	0.925	0.964	92.332	0.001	0.001	0.000	0.000	0.000	0.000
357	A	372	ASP	-1	-0.778	-0.874	90.047	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	373	PHE	0	0.062	0.033	84.456	0.000	0.000	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.917	0.961	89.200	0.001	0.001	0.000	0.000	0.000	0.000
360	A	375	ILE	0	-0.032	-0.009	91.480	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	ARG	1	0.861	0.924	86.574	0.002	0.002	0.000	0.000	0.000	0.000
362	A	377	LEU	0	0.008	0.012	85.240	0.000	0.000	0.000	0.000	0.000	0.000
363	A	378	GLN	0	0.025	0.015	87.828	0.000	0.000	0.000	0.000	0.000	0.000
364	A	379	TYR	0	-0.074	-0.032	88.466	0.000	0.000	0.000	0.000	0.000	0.000
365	A	380	PHE	0	0.095	0.037	79.873	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	ALA	0	0.019	0.003	85.220	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.869	0.942	86.722	0.000	0.000	0.000	0.000	0.000	0.000
368	A	383	GLY	0	0.050	0.022	85.575	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	LEU	0	-0.028	-0.015	80.421	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	GLN	0	-0.050	-0.029	83.439	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	VAL	0	-0.060	-0.023	85.287	0.000	0.000	0.000	0.000	0.000	0.000
372	A	387	TYR	0	0.059	0.028	75.388	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	ILE	0	0.036	0.014	80.303	0.000	0.000	0.000	0.000	0.000	0.000
374	A	389	ARG	1	0.952	0.983	81.597	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	390	GLN	0	0.003	-0.008	81.431	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	LEU	0	-0.002	0.010	75.770	0.000	0.000	0.000	0.000	0.000	0.000
377	A	392	ARG	1	0.945	0.969	78.298	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	393	LEU	0	-0.024	-0.013	80.348	0.000	0.000	0.000	0.000	0.000	0.000
379	A	394	ALA	0	0.006	0.017	77.689	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	LEU	0	-0.021	-0.019	73.184	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	GLN	0	-0.028	-0.010	76.631	0.000	0.000	0.000	0.000	0.000	0.000
382	A	397	GLY	0	-0.001	-0.005	78.979	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	LYS	1	0.855	0.954	73.443	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	399	THR	0	0.082	0.036	70.876	0.000	0.000	0.000	0.000	0.000	0.000
385	A	400	GLY	0	0.027	0.002	69.866	0.000	0.000	0.000	0.000	0.000	0.000
386	A	401	GLU	-1	-0.823	-0.897	63.973	0.010	0.010	0.000	0.000	0.000	0.000
387	A	402	ALA	0	0.039	0.019	67.049	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	LEU	0	-0.006	0.001	67.457	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.838	0.909	63.326	-0.009	-0.009	0.000	0.000	0.000	0.000
390	A	405	THR	0	-0.028	-0.011	64.458	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	GLU	-1	-0.748	-0.865	62.342	0.004	0.004	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.826	-0.898	65.683	0.003	0.003	0.000	0.000	0.000	0.000
393	A	408	ASN	0	0.019	-0.012	69.034	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	409	LYS	1	0.849	0.917	61.275	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	410	ILE	0	0.040	0.022	67.090	0.000	0.000	0.000	0.000	0.000	0.000
396	A	411	LYS	1	0.794	0.879	69.626	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	412	VAL	0	0.014	0.002	69.913	0.000	0.000	0.000	0.000	0.000	0.000
398	A	413	VAL	0	0.014	0.009	67.802	0.000	0.000	0.000	0.000	0.000	0.000
399	A	414	ALA	0	0.030	0.023	70.434	0.000	0.000	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.020	0.003	73.629	0.000	0.000	0.000	0.000	0.000	0.000
401	A	416	LYS	1	0.890	0.975	67.663	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	417	ILE	0	0.016	0.020	70.861	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	THR	0	-0.055	-0.052	74.229	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ASN	0	-0.049	-0.051	77.363	0.000	0.000	0.000	0.000	0.000	0.000
405	A	420	ASN	0	-0.020	-0.024	72.384	0.000	0.000	0.000	0.000	0.000	0.000
406	A	421	ILE	0	0.012	0.017	76.773	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.006	0.007	79.143	0.000	0.000	0.000	0.000	0.000	0.000
408	A	423	VAL	0	0.005	0.002	79.403	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	LEU	0	0.019	0.016	76.289	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.018	-0.021	80.915	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	LYS	1	0.837	0.917	84.191	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	427	ASP	-1	-0.684	-0.796	82.178	0.001	0.001	0.000	0.000	0.000	0.000
413	A	428	LEU	0	0.043	0.038	82.819	0.000	0.000	0.000	0.000	0.000	0.000
414	A	429	PHE	0	-0.020	-0.003	86.207	0.000	0.000	0.000	0.000	0.000	0.000
415	A	430	HIS	0	-0.058	-0.088	88.271	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.029	0.027	90.884	0.000	0.000	0.000	0.000	0.000	0.000
417	A	432	PRO	0	0.043	0.019	90.337	0.000	0.000	0.000	0.000	0.000	0.000
418	A	433	PRO	0	-0.020	-0.017	86.643	0.000	0.000	0.000	0.000	0.000	0.000
419	A	434	SER	0	-0.078	-0.042	84.423	0.000	0.000	0.000	0.000	0.000	0.000
420	A	435	TYR	0	0.059	0.018	80.551	0.000	0.000	0.000	0.000	0.000	0.000
421	A	436	LYS	1	0.872	0.928	80.107	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	437	SER	0	-0.061	-0.033	79.575	0.000	0.000	0.000	0.000	0.000	0.000
423	A	438	THR	0	-0.002	-0.015	73.597	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	VAL	0	-0.020	-0.005	73.911	0.000	0.000	0.000	0.000	0.000	0.000
425	A	440	THR	0	0.004	0.009	68.140	0.000	0.000	0.000	0.000	0.000	0.000
426	A	441	LEU	0	0.035	0.030	68.368	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	SER	0	-0.055	-0.071	68.406	0.000	0.000	0.000	0.000	0.000	0.000
428	A	443	TRP	0	-0.045	-0.036	63.411	0.001	0.001	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.840	0.918	61.504	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	445	PRO	0	-0.006	-0.005	61.470	0.000	0.000	0.000	0.000	0.000	0.000
431	A	446	VAL	0	0.011	0.001	64.457	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:2:PRO)