FMO DATABASE

FMODB ID: 1NR3Z

Calculation Name: 2WMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WMF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

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	555
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12962361.286283
FMO2-HF: Nuclear repulsion	12737389.093219
FMO2-HF: Total energy	-224972.193064
FMO2-MP2: Total energy	-225628.052527

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:35:VAL)

Summations of interaction energy for fragment #1(A:35:VAL)

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.
-8.292	-4.034	3.867	-2.257	-5.87	-0.022

Interaction energy analysis for fragmet #1(A:35:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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	37	MET	0	-0.026	-0.004	2.976	-3.431	-1.041	0.207	-1.195	-1.402	-0.003
4	A	38	ARG	1	0.788	0.873	4.992	1.516	1.649	-0.001	-0.005	-0.127	0.000
5	A	39	THR	0	-0.012	-0.026	6.808	0.244	0.244	0.000	0.000	0.000	0.000
6	A	40	THR	0	-0.002	0.014	9.677	-0.161	-0.161	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.004	0.018	11.484	0.052	0.052	0.000	0.000	0.000	0.000
8	A	42	ASN	0	-0.013	-0.017	13.806	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	43	ASN	0	-0.019	-0.016	16.526	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	44	GLU	-1	-0.877	-0.923	19.049	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	45	SER	0	-0.044	-0.020	15.238	0.037	0.037	0.000	0.000	0.000	0.000
12	A	46	PRO	0	0.011	0.017	16.597	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.020	-0.020	14.612	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.034	-0.006	18.194	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	49	LEU	0	-0.005	-0.007	17.214	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	50	SER	0	-0.006	-0.029	20.977	0.026	0.026	0.000	0.000	0.000	0.000
17	A	51	PRO	0	0.003	0.019	23.244	0.000	0.000	0.000	0.000	0.000	0.000
18	A	52	LEU	0	-0.032	-0.011	23.947	0.021	0.021	0.000	0.000	0.000	0.000
19	A	53	TYR	0	0.032	0.003	24.994	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	54	GLY	0	0.049	0.016	27.133	0.012	0.012	0.000	0.000	0.000	0.000
21	A	55	ASN	0	-0.059	-0.034	28.264	0.005	0.005	0.000	0.000	0.000	0.000
22	A	56	ASP	-1	-0.806	-0.875	31.588	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	57	ASN	0	-0.008	-0.020	33.228	0.009	0.009	0.000	0.000	0.000	0.000
24	A	58	GLY	0	0.010	0.008	34.077	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	59	ASN	0	0.004	-0.003	31.615	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	60	GLY	0	0.042	0.028	29.519	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	61	LEU	0	-0.004	0.008	26.152	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	62	TRP	0	-0.014	-0.021	30.252	0.012	0.012	0.000	0.000	0.000	0.000
29	A	63	TRP	0	-0.036	-0.033	30.411	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	64	GLY	0	0.034	0.023	34.535	0.004	0.004	0.000	0.000	0.000	0.000
31	A	65	ASN	0	-0.016	-0.002	29.848	0.012	0.012	0.000	0.000	0.000	0.000
32	A	66	THR	0	-0.058	-0.077	29.034	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	67	LEU	0	0.050	0.023	21.160	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	68	LYS	1	0.814	0.886	24.823	0.053	0.053	0.000	0.000	0.000	0.000
35	A	69	GLY	0	0.042	0.032	26.678	0.002	0.002	0.000	0.000	0.000	0.000
36	A	70	ALA	0	-0.011	-0.013	25.232	0.002	0.002	0.000	0.000	0.000	0.000
37	A	71	TRP	0	0.079	0.015	18.885	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.836	-0.909	24.290	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	73	ALA	0	-0.023	-0.003	27.529	0.006	0.006	0.000	0.000	0.000	0.000
40	A	74	ILE	0	-0.034	-0.001	22.477	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	75	PRO	0	0.009	0.010	25.773	0.009	0.009	0.000	0.000	0.000	0.000
42	A	76	GLU	-1	-0.800	-0.899	24.868	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	77	ASP	-1	-0.818	-0.876	23.914	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	78	VAL	0	-0.005	-0.014	23.201	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.813	0.896	20.752	0.050	0.050	0.000	0.000	0.000	0.000
46	A	80	PRO	0	-0.059	-0.031	17.841	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	81	TYR	0	0.000	0.016	16.942	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	82	ALA	0	0.029	0.015	18.270	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.035	-0.019	15.999	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	84	ILE	0	-0.014	0.000	18.101	0.011	0.011	0.000	0.000	0.000	0.000
51	A	85	GLU	-1	-0.821	-0.915	18.900	-0.283	-0.283	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.011	-0.008	18.645	0.030	0.030	0.000	0.000	0.000	0.000
53	A	87	HIS	0	0.087	0.039	21.240	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	88	PRO	0	0.042	0.016	22.736	0.021	0.021	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.012	-0.017	25.494	0.016	0.016	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.840	0.928	28.768	0.107	0.107	0.000	0.000	0.000	0.000
57	A	91	VAL	0	-0.027	-0.002	27.642	0.007	0.007	0.000	0.000	0.000	0.000
58	A	92	CYS	0	-0.057	0.001	27.715	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.861	0.933	29.659	0.137	0.137	0.000	0.000	0.000	0.000
60	A	94	PRO	0	0.006	0.000	31.559	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	95	THR	0	-0.001	-0.006	32.970	0.009	0.009	0.000	0.000	0.000	0.000
62	A	96	SER	0	0.031	0.016	31.697	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	97	CYS	0	-0.055	-0.035	28.343	0.001	0.001	0.000	0.000	0.000	0.000
64	A	98	ILE	0	0.066	0.042	27.476	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	99	PRO	0	-0.005	0.016	23.060	0.011	0.011	0.000	0.000	0.000	0.000
66	A	100	ARG	1	0.818	0.895	24.185	0.146	0.146	0.000	0.000	0.000	0.000
67	A	101	ASP	-1	-0.769	-0.864	23.678	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	102	THR	0	-0.051	-0.036	25.326	0.020	0.020	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.832	0.915	25.682	0.105	0.105	0.000	0.000	0.000	0.000
70	A	104	GLU	-1	-0.833	-0.933	26.239	-0.137	-0.137	0.000	0.000	0.000	0.000
71	A	105	LEU	0	-0.024	0.005	23.142	0.000	0.000	0.000	0.000	0.000	0.000
72	A	106	ARG	1	0.814	0.872	20.836	0.226	0.226	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.807	-0.889	22.173	-0.131	-0.131	0.000	0.000	0.000	0.000
74	A	108	TRP	0	-0.037	-0.008	22.461	0.001	0.001	0.000	0.000	0.000	0.000
75	A	109	TYR	0	0.004	-0.045	19.230	0.000	0.000	0.000	0.000	0.000	0.000
76	A	110	VAL	0	0.014	0.008	19.427	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	111	LYS	1	0.840	0.921	20.874	0.128	0.128	0.000	0.000	0.000	0.000
78	A	112	MET	0	-0.003	-0.002	21.477	0.015	0.015	0.000	0.000	0.000	0.000
79	A	113	LEU	0	-0.002	0.008	15.269	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	114	GLU	-1	-0.799	-0.876	18.547	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	115	GLU	-1	-0.884	-0.936	20.746	-0.103	-0.103	0.000	0.000	0.000	0.000
82	A	116	ALA	0	0.024	0.008	18.017	0.013	0.013	0.000	0.000	0.000	0.000
83	A	117	GLN	0	0.016	-0.007	14.413	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	118	SER	0	-0.088	-0.050	18.106	0.026	0.026	0.000	0.000	0.000	0.000
85	A	119	LEU	0	-0.019	-0.012	21.006	0.019	0.019	0.000	0.000	0.000	0.000
86	A	120	ASN	0	-0.070	-0.039	16.572	0.002	0.002	0.000	0.000	0.000	0.000
87	A	121	ILE	0	0.013	0.027	17.286	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	122	PRO	0	-0.027	-0.006	14.503	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	123	VAL	0	0.025	0.007	14.704	0.015	0.015	0.000	0.000	0.000	0.000
90	A	124	PHE	0	0.017	0.010	12.646	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	125	LEU	0	0.016	0.016	15.532	0.049	0.049	0.000	0.000	0.000	0.000
92	A	126	VAL	0	0.000	0.014	17.284	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	127	ILE	0	-0.015	0.008	15.596	0.021	0.021	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.064	-0.019	19.683	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	129	SER	0	0.012	-0.010	21.912	0.004	0.004	0.000	0.000	0.000	0.000
96	A	130	ALA	0	0.008	0.001	25.354	0.005	0.005	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.032	0.016	27.444	0.011	0.011	0.000	0.000	0.000	0.000
98	A	132	GLU	-1	-0.842	-0.917	25.784	-0.186	-0.186	0.000	0.000	0.000	0.000
99	A	133	ARG	1	0.897	0.950	25.171	0.168	0.168	0.000	0.000	0.000	0.000
100	A	134	ASN	0	-0.085	-0.044	24.523	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	135	THR	0	0.043	0.032	21.217	0.009	0.009	0.000	0.000	0.000	0.000
102	A	136	VAL	0	-0.014	-0.007	18.215	0.004	0.004	0.000	0.000	0.000	0.000
103	A	137	PRO	0	0.016	0.010	18.670	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	138	PRO	0	0.030	0.010	14.366	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.874	-0.945	13.502	-0.493	-0.493	0.000	0.000	0.000	0.000
106	A	140	TRP	0	0.042	0.025	14.453	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	141	LEU	0	0.019	0.012	11.419	0.014	0.014	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.761	-0.839	9.875	-0.957	-0.957	0.000	0.000	0.000	0.000
109	A	143	GLU	-1	-0.900	-0.955	10.492	-0.313	-0.313	0.000	0.000	0.000	0.000
110	A	144	GLN	0	-0.050	-0.030	12.906	0.065	0.065	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.004	-0.019	7.316	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	146	GLN	0	-0.079	-0.029	8.683	0.098	0.098	0.000	0.000	0.000	0.000
113	A	147	LYS	1	0.822	0.927	9.880	0.259	0.259	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.034	-0.036	11.869	0.063	0.063	0.000	0.000	0.000	0.000
115	A	149	SER	0	0.029	0.018	9.808	-0.104	-0.104	0.000	0.000	0.000	0.000
116	A	150	VAL	0	-0.013	0.005	10.866	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	151	LEU	0	0.009	0.018	11.221	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	152	LYS	1	0.842	0.922	9.534	0.266	0.266	0.000	0.000	0.000	0.000
119	A	153	GLY	0	0.039	0.004	9.587	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	154	VAL	0	-0.045	-0.015	11.475	0.090	0.090	0.000	0.000	0.000	0.000
121	A	155	LEU	0	0.006	0.001	14.530	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	156	ASN	0	-0.019	-0.006	17.781	0.039	0.039	0.000	0.000	0.000	0.000
123	A	157	ILE	0	0.033	0.008	20.359	0.002	0.002	0.000	0.000	0.000	0.000
124	A	158	GLU	-1	-0.794	-0.849	23.756	-0.153	-0.153	0.000	0.000	0.000	0.000
125	A	159	ASN	0	-0.039	-0.057	24.140	0.009	0.009	0.000	0.000	0.000	0.000
126	A	160	TYR	0	-0.038	-0.041	28.244	0.012	0.012	0.000	0.000	0.000	0.000
127	A	161	TRP	0	-0.041	-0.030	30.708	0.009	0.009	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.067	-0.026	30.300	0.009	0.009	0.000	0.000	0.000	0.000
129	A	163	TYR	0	0.068	0.028	27.061	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	164	ASN	0	-0.079	-0.054	28.339	0.006	0.006	0.000	0.000	0.000	0.000
131	A	165	ASN	0	0.031	0.005	27.603	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	166	GLN	0	0.029	0.017	24.986	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	167	LEU	0	0.009	0.025	23.163	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	168	ALA	0	0.030	0.032	21.512	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	169	PRO	0	0.014	-0.003	19.915	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	170	HIS	0	-0.011	-0.005	18.773	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	171	SER	0	0.029	-0.001	17.259	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	172	ALA	0	-0.018	0.002	15.460	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	173	LYS	1	0.832	0.904	12.446	0.600	0.600	0.000	0.000	0.000	0.000
140	A	174	TYR	0	0.033	-0.003	13.133	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	175	LEU	0	0.007	0.020	10.867	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	176	GLU	-1	-0.816	-0.866	9.583	-0.970	-0.970	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.037	-0.018	8.137	-0.315	-0.315	0.000	0.000	0.000	0.000
144	A	178	CYS	0	-0.058	-0.027	7.093	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	179	ALA	0	0.019	0.007	5.458	-0.456	-0.456	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.779	0.886	3.765	-0.974	-0.345	0.009	-0.226	-0.411	-0.001
147	A	181	TYR	0	-0.077	-0.064	2.397	-4.410	-2.187	1.729	-1.618	-2.335	-0.016
148	A	182	GLY	0	0.034	0.024	2.634	1.365	0.588	1.851	0.349	-1.424	-0.002
149	A	183	ALA	0	-0.007	0.009	3.222	1.188	0.848	0.072	0.438	-0.171	0.000
150	A	184	HIS	0	-0.002	-0.019	6.857	-0.167	-0.167	0.000	0.000	0.000	0.000
151	A	185	PHE	0	0.020	0.003	10.196	0.082	0.082	0.000	0.000	0.000	0.000
152	A	186	ILE	0	0.003	0.001	13.296	0.018	0.018	0.000	0.000	0.000	0.000
153	A	187	TRP	0	-0.032	-0.036	16.637	0.018	0.018	0.000	0.000	0.000	0.000
154	A	188	HIS	0	0.001	0.016	19.865	0.002	0.002	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.684	-0.847	23.142	-0.225	-0.225	0.000	0.000	0.000	0.000
156	A	190	HIS	0	-0.007	0.003	26.103	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.761	-0.850	29.365	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	192	LYS	1	0.723	0.846	30.733	0.104	0.104	0.000	0.000	0.000	0.000
159	A	193	TRP	0	0.026	-0.010	31.280	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	194	PHE	0	0.017	0.046	25.617	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	195	TRP	0	0.028	-0.004	22.065	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.775	-0.873	26.790	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	197	THR	0	-0.020	-0.015	28.684	0.001	0.001	0.000	0.000	0.000	0.000
164	A	198	ILE	0	-0.043	-0.009	22.837	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	199	MET	0	-0.027	0.003	20.166	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	200	ASN	0	-0.033	-0.045	24.420	0.008	0.008	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.811	-0.880	22.837	-0.283	-0.283	0.000	0.000	0.000	0.000
168	A	202	PRO	0	-0.015	-0.005	23.229	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	203	THR	0	0.014	-0.015	19.125	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	204	PHE	0	0.002	-0.013	17.179	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	205	PHE	0	0.007	0.019	18.623	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	206	GLU	-1	-0.812	-0.899	16.892	-0.421	-0.421	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.013	-0.008	14.683	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	208	SER	0	0.007	-0.001	13.943	-0.091	-0.091	0.000	0.000	0.000	0.000
175	A	209	GLN	0	-0.037	-0.034	14.992	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	210	LYS	1	0.770	0.888	12.043	0.496	0.496	0.000	0.000	0.000	0.000
177	A	211	TYR	0	-0.036	-0.059	9.124	-0.103	-0.103	0.000	0.000	0.000	0.000
178	A	212	HIS	1	0.868	0.945	10.862	0.466	0.466	0.000	0.000	0.000	0.000
179	A	213	LYS	1	0.870	0.929	7.531	0.800	0.800	0.000	0.000	0.000	0.000
180	A	214	ASN	0	-0.048	-0.027	5.773	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.002	0.006	9.784	0.052	0.052	0.000	0.000	0.000	0.000
182	A	216	VAL	0	-0.010	0.004	13.570	0.045	0.045	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.011	0.000	16.388	0.008	0.008	0.000	0.000	0.000	0.000
184	A	218	ALA	0	0.005	-0.013	19.950	0.017	0.017	0.000	0.000	0.000	0.000
185	A	219	THR	0	0.030	0.011	22.591	0.000	0.000	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.795	0.878	25.792	0.169	0.169	0.000	0.000	0.000	0.000
187	A	221	ASN	0	-0.013	-0.001	28.226	0.000	0.000	0.000	0.000	0.000	0.000
188	A	222	THR	0	-0.016	-0.044	31.481	0.006	0.006	0.000	0.000	0.000	0.000
189	A	223	PRO	0	-0.042	-0.010	32.711	0.009	0.009	0.000	0.000	0.000	0.000
190	A	224	ILE	0	-0.014	0.002	35.763	0.006	0.006	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.797	0.851	35.950	0.128	0.128	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.785	-0.869	34.413	-0.131	-0.131	0.000	0.000	0.000	0.000
193	A	227	ASP	-1	-0.757	-0.857	33.157	-0.139	-0.139	0.000	0.000	0.000	0.000
194	A	228	ALA	0	0.029	0.018	32.555	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	229	GLY	0	0.006	0.008	33.170	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	230	THR	0	-0.064	-0.046	28.265	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	231	ASP	-1	-0.749	-0.859	28.579	-0.163	-0.163	0.000	0.000	0.000	0.000
198	A	232	SER	0	-0.043	-0.018	28.423	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	233	ILE	0	-0.031	0.001	26.823	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	234	VAL	0	0.008	0.010	23.064	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.020	-0.019	23.565	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	236	GLY	0	0.047	0.024	24.553	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	237	PHE	0	-0.015	-0.009	21.314	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	238	TRP	0	0.013	0.018	18.569	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.007	-0.008	20.505	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	240	SER	0	-0.030	-0.048	22.410	0.015	0.015	0.000	0.000	0.000	0.000
207	A	241	GLY	0	-0.092	-0.041	18.470	0.006	0.006	0.000	0.000	0.000	0.000
208	A	242	LEU	0	-0.029	-0.010	16.956	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	243	CYS	0	-0.039	-0.029	15.385	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	244	ASP	-1	-0.769	-0.871	12.426	-0.540	-0.540	0.000	0.000	0.000	0.000
211	A	245	ASN	0	-0.006	0.011	13.778	0.116	0.116	0.000	0.000	0.000	0.000
212	A	246	TRP	0	0.023	0.012	17.206	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	247	GLY	0	0.050	0.019	20.185	0.008	0.008	0.000	0.000	0.000	0.000
214	A	248	SER	0	-0.004	0.006	22.285	0.003	0.003	0.000	0.000	0.000	0.000
215	A	249	SER	0	-0.058	-0.045	23.892	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	250	THR	0	-0.031	-0.019	25.887	0.010	0.010	0.000	0.000	0.000	0.000
217	A	251	ASP	-1	-0.700	-0.836	29.158	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	252	THR	0	-0.021	-0.036	31.388	0.004	0.004	0.000	0.000	0.000	0.000
219	A	253	TRP	0	-0.007	-0.019	33.033	0.014	0.014	0.000	0.000	0.000	0.000
220	A	254	LYS	1	0.800	0.886	32.761	0.131	0.131	0.000	0.000	0.000	0.000
221	A	255	TRP	0	-0.040	-0.029	37.123	0.004	0.004	0.000	0.000	0.000	0.000
222	A	256	TRP	0	0.010	-0.013	39.506	0.004	0.004	0.000	0.000	0.000	0.000
223	A	257	GLU	-1	-0.839	-0.895	37.861	-0.097	-0.097	0.000	0.000	0.000	0.000
224	A	258	LYS	1	0.798	0.898	40.733	0.087	0.087	0.000	0.000	0.000	0.000
225	A	259	HIS	0	-0.079	-0.044	43.004	0.007	0.007	0.000	0.000	0.000	0.000
226	A	260	TYR	0	-0.006	0.012	42.831	0.003	0.003	0.000	0.000	0.000	0.000
227	A	261	THR	0	0.017	-0.021	44.569	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	262	ASN	0	0.001	0.010	45.229	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	263	THR	0	0.007	-0.014	45.245	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	264	PHE	0	-0.089	-0.056	47.023	0.003	0.003	0.000	0.000	0.000	0.000
231	A	265	GLU	-1	-0.796	-0.820	49.148	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	266	THR	0	0.001	-0.010	49.833	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	267	GLY	0	-0.001	-0.002	52.165	0.002	0.002	0.000	0.000	0.000	0.000
234	A	268	ARG	1	0.810	0.896	49.731	0.054	0.054	0.000	0.000	0.000	0.000
235	A	269	ALA	0	0.002	0.003	50.554	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	270	ARG	1	0.851	0.908	42.127	0.087	0.087	0.000	0.000	0.000	0.000
237	A	271	ASP	-1	-0.835	-0.904	44.651	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	272	MET	0	0.001	0.006	39.974	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	273	ARG	1	0.826	0.881	40.475	0.058	0.058	0.000	0.000	0.000	0.000
240	A	274	SER	0	-0.042	-0.024	41.970	0.001	0.001	0.000	0.000	0.000	0.000
241	A	275	TYR	0	-0.029	-0.032	36.367	0.000	0.000	0.000	0.000	0.000	0.000
242	A	276	ALA	0	0.001	0.003	37.275	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	277	SER	0	-0.018	-0.027	39.415	0.006	0.006	0.000	0.000	0.000	0.000
244	A	278	GLH	0	-0.014	-0.023	35.066	0.002	0.002	0.000	0.000	0.000	0.000
245	A	279	PRO	0	-0.032	-0.010	38.574	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	GLU	-1	-0.684	-0.792	36.798	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	281	SER	0	-0.034	-0.029	35.758	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	282	MET	0	0.003	-0.014	36.190	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ILE	0	0.011	0.018	31.225	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	284	ALA	0	0.046	0.011	31.577	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	285	MET	0	-0.081	-0.011	32.331	0.000	0.000	0.000	0.000	0.000	0.000
252	A	286	GLU	-1	-0.760	-0.848	31.407	-0.124	-0.124	0.000	0.000	0.000	0.000
253	A	287	MET	0	-0.053	-0.001	26.598	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	288	MET	0	-0.005	0.020	28.579	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	289	ASN	0	-0.002	0.030	30.727	0.008	0.008	0.000	0.000	0.000	0.000
256	A	290	VAL	0	0.042	0.030	24.419	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.039	-0.015	25.841	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	292	THR	0	-0.055	-0.039	26.967	0.003	0.003	0.000	0.000	0.000	0.000
259	A	293	GLY	0	-0.003	0.004	27.843	0.009	0.009	0.000	0.000	0.000	0.000
260	A	294	GLY	0	0.019	0.009	24.499	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	295	GLY	0	-0.032	-0.001	22.084	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	296	THR	0	-0.040	-0.046	17.608	0.017	0.017	0.000	0.000	0.000	0.000
263	A	297	VAL	0	-0.004	-0.001	16.703	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	298	TYR	0	-0.055	-0.038	19.835	0.022	0.022	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.011	0.000	21.885	0.015	0.015	0.000	0.000	0.000	0.000
266	A	300	PHE	0	0.015	-0.010	23.740	0.015	0.015	0.000	0.000	0.000	0.000
267	A	301	GLU	-1	-0.792	-0.844	27.292	-0.186	-0.186	0.000	0.000	0.000	0.000
268	A	302	CYS	0	0.001	0.022	29.962	0.003	0.003	0.000	0.000	0.000	0.000
269	A	303	ALA	0	0.074	0.027	28.814	0.007	0.007	0.000	0.000	0.000	0.000
270	A	304	ALA	0	0.012	0.002	30.816	0.005	0.005	0.000	0.000	0.000	0.000
271	A	305	TYR	0	-0.042	-0.024	34.057	0.009	0.009	0.000	0.000	0.000	0.000
272	A	306	THR	0	0.002	-0.005	30.420	0.005	0.005	0.000	0.000	0.000	0.000
273	A	307	PHE	0	-0.007	0.005	26.318	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	308	MET	0	-0.026	0.018	28.951	0.010	0.010	0.000	0.000	0.000	0.000
275	A	309	THR	0	-0.033	-0.007	32.419	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	310	ASN	0	-0.095	-0.063	34.927	0.004	0.004	0.000	0.000	0.000	0.000
277	A	311	ASP	-1	-0.737	-0.863	30.830	-0.085	-0.085	0.000	0.000	0.000	0.000
278	A	312	VAL	0	-0.044	-0.018	33.166	0.005	0.005	0.000	0.000	0.000	0.000
279	A	313	PRO	0	0.006	-0.010	31.377	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	314	THR	0	-0.001	-0.010	33.501	0.006	0.006	0.000	0.000	0.000	0.000
281	A	315	PRO	0	0.007	0.008	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	316	ALA	0	0.006	0.006	34.530	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	PHE	0	0.023	0.024	26.278	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	318	THR	0	-0.028	-0.035	31.370	0.001	0.001	0.000	0.000	0.000	0.000
285	A	319	LYS	1	0.856	0.931	33.297	0.051	0.051	0.000	0.000	0.000	0.000
286	A	320	GLY	0	-0.005	0.007	34.034	0.003	0.003	0.000	0.000	0.000	0.000
287	A	321	ILE	0	-0.009	-0.007	27.537	0.001	0.001	0.000	0.000	0.000	0.000
288	A	322	ILE	0	0.005	0.010	26.909	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	323	PRO	0	-0.029	-0.019	29.096	0.002	0.002	0.000	0.000	0.000	0.000
290	A	324	PHE	0	0.036	0.019	28.406	0.004	0.004	0.000	0.000	0.000	0.000
291	A	325	PHE	0	0.013	0.000	20.631	0.002	0.002	0.000	0.000	0.000	0.000
292	A	326	ARG	1	0.817	0.874	25.748	0.056	0.056	0.000	0.000	0.000	0.000
293	A	327	HIS	0	0.032	0.029	27.649	0.003	0.003	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.016	-0.011	25.000	0.005	0.005	0.000	0.000	0.000	0.000
295	A	329	ILE	0	-0.034	0.003	22.220	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	330	GLN	0	-0.046	-0.032	24.379	0.008	0.008	0.000	0.000	0.000	0.000
297	A	331	ASN	0	-0.067	-0.014	27.337	0.018	0.018	0.000	0.000	0.000	0.000
298	A	332	PRO	0	0.073	0.049	23.129	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	333	ALA	0	0.002	0.017	23.154	0.006	0.006	0.000	0.000	0.000	0.000
300	A	334	PRO	0	-0.033	-0.024	24.592	0.004	0.004	0.000	0.000	0.000	0.000
301	A	335	SER	0	0.011	-0.023	22.305	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	336	LYS	1	0.867	0.937	19.436	0.235	0.235	0.000	0.000	0.000	0.000
303	A	337	GLU	-1	-0.825	-0.901	21.883	-0.090	-0.090	0.000	0.000	0.000	0.000
304	A	338	GLU	-1	-0.851	-0.904	24.844	-0.060	-0.060	0.000	0.000	0.000	0.000
305	A	339	VAL	0	-0.036	-0.023	26.092	0.007	0.007	0.000	0.000	0.000	0.000
306	A	340	VAL	0	-0.012	0.010	25.329	0.003	0.003	0.000	0.000	0.000	0.000
307	A	341	ASN	0	-0.038	-0.031	27.796	0.010	0.010	0.000	0.000	0.000	0.000
308	A	342	ARG	1	0.821	0.911	29.866	0.108	0.108	0.000	0.000	0.000	0.000
309	A	343	THR	0	-0.045	-0.025	30.602	0.001	0.001	0.000	0.000	0.000	0.000
310	A	344	LYS	1	0.812	0.897	33.226	0.064	0.064	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.024	-0.011	35.832	0.004	0.004	0.000	0.000	0.000	0.000
312	A	346	VAL	0	0.034	0.024	30.799	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	347	PHE	0	-0.037	-0.013	33.253	0.008	0.008	0.000	0.000	0.000	0.000
314	A	348	TRP	0	0.000	0.005	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	349	ASN	0	0.013	-0.020	31.602	0.013	0.013	0.000	0.000	0.000	0.000
316	A	350	GLY	0	-0.006	0.003	33.392	0.001	0.001	0.000	0.000	0.000	0.000
317	A	351	GLU	-1	-0.815	-0.867	34.164	-0.081	-0.081	0.000	0.000	0.000	0.000
318	A	352	GLY	0	-0.030	-0.026	36.847	0.007	0.007	0.000	0.000	0.000	0.000
319	A	353	ARG	1	0.849	0.913	33.097	0.134	0.134	0.000	0.000	0.000	0.000
320	A	354	ILE	0	0.089	0.051	33.388	0.007	0.007	0.000	0.000	0.000	0.000
321	A	355	SER	0	-0.054	-0.053	35.101	0.009	0.009	0.000	0.000	0.000	0.000
322	A	356	SER	0	-0.084	-0.041	36.875	0.007	0.007	0.000	0.000	0.000	0.000
323	A	357	LEU	0	-0.003	-0.017	39.089	0.007	0.007	0.000	0.000	0.000	0.000
324	A	358	ASN	0	0.030	0.012	39.583	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	359	GLY	0	0.050	0.030	41.600	0.002	0.002	0.000	0.000	0.000	0.000
326	A	360	PHE	0	-0.041	-0.017	37.567	0.004	0.004	0.000	0.000	0.000	0.000
327	A	361	TYR	0	0.054	0.015	34.286	0.004	0.004	0.000	0.000	0.000	0.000
328	A	362	GLN	0	0.062	0.033	40.752	0.005	0.005	0.000	0.000	0.000	0.000
329	A	363	GLY	0	-0.014	-0.002	44.483	0.001	0.001	0.000	0.000	0.000	0.000
330	A	364	LEU	0	-0.060	-0.017	40.508	0.002	0.002	0.000	0.000	0.000	0.000
331	A	365	TYR	0	0.028	0.004	34.450	0.004	0.004	0.000	0.000	0.000	0.000
332	A	366	SER	0	0.050	0.033	38.901	0.000	0.000	0.000	0.000	0.000	0.000
333	A	367	ASN	0	0.032	0.010	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	368	ASP	-1	-0.764	-0.844	42.112	-0.082	-0.082	0.000	0.000	0.000	0.000
335	A	369	GLU	-1	-0.788	-0.891	36.714	-0.114	-0.114	0.000	0.000	0.000	0.000
336	A	370	THR	0	-0.076	-0.056	37.823	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	371	MET	0	-0.032	-0.020	37.968	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	372	PRO	0	0.044	0.029	33.904	0.000	0.000	0.000	0.000	0.000	0.000
339	A	373	LEU	0	-0.097	-0.027	35.672	0.000	0.000	0.000	0.000	0.000	0.000
340	A	374	TYR	0	-0.015	-0.050	32.496	0.004	0.004	0.000	0.000	0.000	0.000
341	A	375	ASN	0	-0.012	-0.040	38.799	0.002	0.002	0.000	0.000	0.000	0.000
342	A	376	ASN	0	-0.008	-0.010	40.573	0.005	0.005	0.000	0.000	0.000	0.000
343	A	377	GLY	0	0.084	0.037	37.726	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	378	ARG	1	0.750	0.887	37.693	0.049	0.049	0.000	0.000	0.000	0.000
345	A	379	TYR	0	-0.061	-0.056	37.705	0.002	0.002	0.000	0.000	0.000	0.000
346	A	380	HIS	1	0.810	0.896	32.852	0.074	0.074	0.000	0.000	0.000	0.000
347	A	381	ILE	0	0.044	0.035	29.746	0.003	0.003	0.000	0.000	0.000	0.000
348	A	382	LEU	0	-0.030	-0.013	32.173	0.001	0.001	0.000	0.000	0.000	0.000
349	A	383	PRO	0	0.008	0.008	28.675	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	384	VAL	0	-0.024	-0.010	29.933	0.010	0.010	0.000	0.000	0.000	0.000
351	A	385	ILE	0	-0.006	-0.003	26.761	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	386	HIS	0	0.019	-0.009	26.263	0.011	0.011	0.000	0.000	0.000	0.000
353	A	387	GLU	-1	-0.815	-0.896	28.317	-0.147	-0.147	0.000	0.000	0.000	0.000
354	A	388	LYS	1	0.859	0.939	25.799	0.180	0.180	0.000	0.000	0.000	0.000
355	A	389	ILE	0	-0.016	0.006	22.927	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	390	ASP	-1	-0.858	-0.931	26.673	-0.134	-0.134	0.000	0.000	0.000	0.000
357	A	391	LYS	1	0.905	0.938	29.321	0.083	0.083	0.000	0.000	0.000	0.000
358	A	392	GLU	-1	-0.838	-0.917	30.746	-0.085	-0.085	0.000	0.000	0.000	0.000
359	A	393	LYS	1	0.898	0.946	22.941	0.143	0.143	0.000	0.000	0.000	0.000
360	A	394	ILE	0	0.023	0.002	26.938	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	395	SER	0	-0.012	-0.016	29.011	0.006	0.006	0.000	0.000	0.000	0.000
362	A	396	SER	0	-0.081	-0.029	25.999	0.004	0.004	0.000	0.000	0.000	0.000
363	A	397	ILE	0	-0.059	-0.021	23.756	0.000	0.000	0.000	0.000	0.000	0.000
364	A	398	PHE	0	0.019	-0.009	26.721	0.004	0.004	0.000	0.000	0.000	0.000
365	A	399	PRO	0	0.016	0.014	29.453	0.004	0.004	0.000	0.000	0.000	0.000
366	A	400	ASN	0	-0.053	-0.020	32.446	0.009	0.009	0.000	0.000	0.000	0.000
367	A	401	ALA	0	-0.011	-0.004	33.553	0.001	0.001	0.000	0.000	0.000	0.000
368	A	402	LYS	1	0.824	0.907	35.443	0.064	0.064	0.000	0.000	0.000	0.000
369	A	403	ILE	0	0.028	0.010	33.088	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	404	LEU	0	-0.038	-0.017	36.002	0.005	0.005	0.000	0.000	0.000	0.000
371	A	405	THR	0	-0.018	-0.024	36.476	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	406	LYS	1	0.884	0.934	38.498	0.092	0.092	0.000	0.000	0.000	0.000
373	A	407	ASN	0	0.002	0.004	40.864	0.004	0.004	0.000	0.000	0.000	0.000
374	A	408	SER	0	-0.034	-0.008	40.860	0.003	0.003	0.000	0.000	0.000	0.000
375	A	409	GLU	-1	-0.826	-0.918	43.313	-0.052	-0.052	0.000	0.000	0.000	0.000
376	A	410	GLU	-1	-0.781	-0.850	44.157	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	411	LEU	0	-0.032	-0.018	41.402	0.000	0.000	0.000	0.000	0.000	0.000
378	A	412	SER	0	-0.050	-0.027	45.490	0.001	0.001	0.000	0.000	0.000	0.000
379	A	413	SER	0	-0.038	-0.019	48.302	0.002	0.002	0.000	0.000	0.000	0.000
380	A	414	LYS	1	0.841	0.911	42.690	0.073	0.073	0.000	0.000	0.000	0.000
381	A	415	VAL	0	0.016	0.013	44.723	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	416	ASN	0	0.000	-0.008	46.216	0.000	0.000	0.000	0.000	0.000	0.000
383	A	417	TYR	0	0.016	-0.007	41.935	0.001	0.001	0.000	0.000	0.000	0.000
384	A	418	LEU	0	0.061	0.034	39.562	0.001	0.001	0.000	0.000	0.000	0.000
385	A	419	ASN	0	-0.013	-0.007	42.746	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	420	SER	0	-0.081	-0.045	45.349	0.003	0.003	0.000	0.000	0.000	0.000
387	A	421	LEU	0	0.001	0.009	40.147	0.002	0.002	0.000	0.000	0.000	0.000
388	A	422	TYR	0	0.051	0.033	35.462	0.000	0.000	0.000	0.000	0.000	0.000
389	A	423	PRO	0	0.056	0.038	41.392	0.001	0.001	0.000	0.000	0.000	0.000
390	A	424	LYS	1	0.787	0.869	43.439	0.036	0.036	0.000	0.000	0.000	0.000
391	A	425	LEU	0	0.000	-0.002	40.258	0.002	0.002	0.000	0.000	0.000	0.000
392	A	426	TYR	0	-0.061	-0.044	42.262	0.001	0.001	0.000	0.000	0.000	0.000
393	A	427	GLU	-1	-0.797	-0.878	46.368	-0.037	-0.037	0.000	0.000	0.000	0.000
394	A	428	GLY	0	-0.002	0.001	48.593	0.000	0.000	0.000	0.000	0.000	0.000
395	A	429	ASP	-1	-0.827	-0.909	48.333	-0.047	-0.047	0.000	0.000	0.000	0.000
396	A	430	GLY	0	0.011	0.026	45.114	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	431	TYR	0	-0.002	0.024	34.593	0.000	0.000	0.000	0.000	0.000	0.000
398	A	432	ALA	0	0.026	-0.001	39.788	0.001	0.001	0.000	0.000	0.000	0.000
399	A	433	GLN	0	0.008	0.013	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	434	ARG	1	0.806	0.912	36.932	0.036	0.036	0.000	0.000	0.000	0.000
401	A	435	VAL	0	-0.001	-0.016	31.083	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	436	GLY	0	0.082	0.047	33.522	0.003	0.003	0.000	0.000	0.000	0.000
403	A	437	ASN	0	-0.039	-0.031	34.368	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	438	SER	0	0.025	0.009	34.599	0.004	0.004	0.000	0.000	0.000	0.000
405	A	439	TRP	0	-0.065	-0.034	36.681	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	440	TYR	0	0.013	-0.006	31.572	0.002	0.002	0.000	0.000	0.000	0.000
407	A	441	ILE	0	0.009	-0.010	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	442	TYR	0	0.013	-0.022	35.225	0.001	0.001	0.000	0.000	0.000	0.000
409	A	443	ASN	0	-0.045	-0.015	40.313	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	444	SER	0	-0.012	-0.019	41.412	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	445	ASN	0	-0.039	-0.026	42.479	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	446	ALA	0	0.037	0.010	41.136	0.001	0.001	0.000	0.000	0.000	0.000
413	A	447	ASN	0	0.041	0.031	42.541	0.001	0.001	0.000	0.000	0.000	0.000
414	A	448	ILE	0	0.024	0.018	45.526	0.002	0.002	0.000	0.000	0.000	0.000
415	A	449	ASN	0	0.006	0.002	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	450	LYS	1	0.914	0.945	49.547	0.044	0.044	0.000	0.000	0.000	0.000
417	A	451	ASN	0	0.006	-0.010	48.902	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	452	GLN	0	-0.020	0.007	45.331	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	453	GLN	0	-0.021	-0.027	48.277	0.001	0.001	0.000	0.000	0.000	0.000
420	A	454	VAL	0	-0.031	-0.010	44.266	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	455	MET	0	-0.020	0.004	47.535	0.003	0.003	0.000	0.000	0.000	0.000
422	A	456	LEU	0	0.047	0.002	42.597	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	457	PRO	0	0.017	-0.004	46.020	0.003	0.003	0.000	0.000	0.000	0.000
424	A	458	MET	0	-0.051	-0.003	43.254	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	459	TYR	0	-0.039	-0.028	41.760	0.000	0.000	0.000	0.000	0.000	0.000
426	A	460	THR	0	-0.011	-0.010	41.970	0.003	0.003	0.000	0.000	0.000	0.000
427	A	461	ASN	0	-0.001	-0.002	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	462	ASN	0	-0.003	-0.003	43.775	0.003	0.003	0.000	0.000	0.000	0.000
429	A	463	THR	0	0.005	-0.019	47.271	0.001	0.001	0.000	0.000	0.000	0.000
430	A	464	LYS	1	0.936	0.991	48.676	0.017	0.017	0.000	0.000	0.000	0.000
431	A	465	SER	0	-0.057	-0.036	48.564	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	466	LEU	0	0.061	0.048	44.293	0.002	0.002	0.000	0.000	0.000	0.000
433	A	467	SER	0	-0.041	-0.031	48.065	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	468	LEU	0	0.016	0.007	43.672	0.001	0.001	0.000	0.000	0.000	0.000
435	A	469	ASP	-1	-0.818	-0.887	47.924	-0.038	-0.038	0.000	0.000	0.000	0.000
436	A	470	LEU	0	0.029	0.015	43.453	0.000	0.000	0.000	0.000	0.000	0.000
437	A	471	THR	0	0.056	0.044	46.398	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	472	PRO	0	0.005	0.010	45.295	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	473	HIS	0	-0.022	-0.004	41.302	0.004	0.004	0.000	0.000	0.000	0.000
440	A	474	THR	0	0.015	0.004	41.708	0.002	0.002	0.000	0.000	0.000	0.000
441	A	475	TYR	0	0.008	-0.002	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	476	ALA	0	-0.014	-0.009	38.979	0.003	0.003	0.000	0.000	0.000	0.000
443	A	477	VAL	0	-0.005	-0.002	34.095	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	478	VAL	0	-0.013	0.014	37.324	0.004	0.004	0.000	0.000	0.000	0.000
445	A	479	LYS	1	0.894	0.938	31.557	0.035	0.035	0.000	0.000	0.000	0.000
446	A	480	GLU	-1	-0.707	-0.822	37.833	-0.020	-0.020	0.000	0.000	0.000	0.000
447	A	481	ASN	0	-0.017	-0.012	36.938	0.000	0.000	0.000	0.000	0.000	0.000
448	A	482	PRO	0	0.004	-0.016	38.290	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	483	ASN	0	-0.040	-0.020	41.396	0.002	0.002	0.000	0.000	0.000	0.000
450	A	484	ASN	0	0.010	0.021	40.440	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	485	LEU	0	0.030	0.021	41.772	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	486	HIS	0	0.005	-0.007	36.720	0.006	0.006	0.000	0.000	0.000	0.000
453	A	487	ILE	0	-0.029	-0.032	39.678	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	488	LEU	0	0.017	0.036	34.450	0.002	0.002	0.000	0.000	0.000	0.000
455	A	489	LEU	0	0.006	-0.012	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	490	ASN	0	0.006	-0.005	35.973	0.002	0.002	0.000	0.000	0.000	0.000
457	A	491	ASN	0	0.007	-0.004	39.583	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	492	TYR	0	-0.021	-0.025	38.421	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	493	ARG	1	0.905	0.941	40.283	0.050	0.050	0.000	0.000	0.000	0.000
460	A	494	THR	0	-0.026	-0.008	41.428	0.004	0.004	0.000	0.000	0.000	0.000
461	A	495	ASP	-1	-0.775	-0.882	44.012	-0.050	-0.050	0.000	0.000	0.000	0.000
462	A	496	LYS	1	0.819	0.921	41.216	0.065	0.065	0.000	0.000	0.000	0.000
463	A	497	THR	0	-0.026	-0.045	46.378	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	498	ALA	0	-0.019	-0.007	48.577	0.000	0.000	0.000	0.000	0.000	0.000
465	A	499	MET	0	-0.006	0.010	42.625	0.000	0.000	0.000	0.000	0.000	0.000
466	A	500	TRP	0	-0.003	-0.021	44.819	0.000	0.000	0.000	0.000	0.000	0.000
467	A	501	ALA	0	-0.033	-0.007	49.399	0.001	0.001	0.000	0.000	0.000	0.000
468	A	502	LEU	0	-0.056	-0.006	47.074	0.002	0.002	0.000	0.000	0.000	0.000
469	A	503	SER	0	0.008	0.004	51.133	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	504	GLY	0	0.035	0.011	50.060	0.000	0.000	0.000	0.000	0.000	0.000
471	A	505	ASN	0	-0.082	-0.046	48.516	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	506	PHE	0	0.058	0.029	44.316	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	507	ASP	-1	-0.801	-0.887	43.970	-0.070	-0.070	0.000	0.000	0.000	0.000
474	A	508	ALA	0	0.061	0.038	40.346	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	509	SER	0	0.009	0.018	40.658	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	510	LYS	1	0.804	0.885	42.361	0.067	0.067	0.000	0.000	0.000	0.000
477	A	511	SER	0	0.085	0.020	36.940	0.000	0.000	0.000	0.000	0.000	0.000
478	A	512	TRP	0	-0.057	-0.029	30.488	0.001	0.001	0.000	0.000	0.000	0.000
479	A	513	LYS	1	0.835	0.902	36.844	0.095	0.095	0.000	0.000	0.000	0.000
480	A	514	LYS	1	0.976	0.984	40.378	0.060	0.060	0.000	0.000	0.000	0.000
481	A	515	GLU	-1	-0.747	-0.879	42.843	-0.069	-0.069	0.000	0.000	0.000	0.000
482	A	516	GLU	-1	-0.747	-0.856	36.608	-0.104	-0.104	0.000	0.000	0.000	0.000
483	A	517	LEU	0	-0.010	-0.002	36.942	0.000	0.000	0.000	0.000	0.000	0.000
484	A	518	GLU	-1	-0.962	-0.963	40.232	-0.056	-0.056	0.000	0.000	0.000	0.000
485	A	519	LEU	0	0.018	0.011	40.804	0.002	0.002	0.000	0.000	0.000	0.000
486	A	520	ALA	0	0.034	0.013	37.389	0.001	0.001	0.000	0.000	0.000	0.000
487	A	521	ASN	0	-0.010	-0.003	39.278	0.003	0.003	0.000	0.000	0.000	0.000
488	A	522	TRP	0	0.047	0.032	41.582	0.002	0.002	0.000	0.000	0.000	0.000
489	A	523	ILE	0	0.066	0.022	37.801	0.003	0.003	0.000	0.000	0.000	0.000
490	A	524	SER	0	-0.019	0.009	38.642	0.004	0.004	0.000	0.000	0.000	0.000
491	A	525	LYS	1	0.837	0.898	39.940	0.058	0.058	0.000	0.000	0.000	0.000
492	A	526	ASN	0	-0.045	-0.014	43.222	0.005	0.005	0.000	0.000	0.000	0.000
493	A	527	TYR	0	-0.002	-0.035	37.686	0.000	0.000	0.000	0.000	0.000	0.000
494	A	528	SER	0	0.021	-0.008	37.287	0.000	0.000	0.000	0.000	0.000	0.000
495	A	529	ILE	0	-0.068	-0.022	39.832	0.001	0.001	0.000	0.000	0.000	0.000
496	A	530	ASN	0	-0.065	-0.024	42.563	0.005	0.005	0.000	0.000	0.000	0.000
497	A	531	PRO	0	0.019	0.029	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	532	VAL	0	0.021	0.011	44.422	0.003	0.003	0.000	0.000	0.000	0.000
499	A	533	ASP	-1	-0.770	-0.860	43.255	-0.046	-0.046	0.000	0.000	0.000	0.000
500	A	534	ASN	0	-0.013	-0.018	46.001	0.001	0.001	0.000	0.000	0.000	0.000
501	A	535	ASP	-1	-0.883	-0.930	49.063	-0.037	-0.037	0.000	0.000	0.000	0.000
502	A	536	PHE	0	-0.073	-0.030	48.390	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	537	ARG	1	0.800	0.885	43.723	0.051	0.051	0.000	0.000	0.000	0.000
504	A	538	THR	0	-0.009	-0.015	48.837	0.000	0.000	0.000	0.000	0.000	0.000
505	A	539	THR	0	-0.044	-0.031	44.991	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	540	THR	0	-0.011	-0.003	48.339	0.002	0.002	0.000	0.000	0.000	0.000
507	A	541	LEU	0	0.013	0.008	45.402	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	542	THR	0	-0.013	-0.026	49.004	0.002	0.002	0.000	0.000	0.000	0.000
509	A	543	LEU	0	-0.027	-0.011	47.258	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	544	SER	0	0.009	0.003	50.940	0.002	0.002	0.000	0.000	0.000	0.000
511	A	545	GLY	0	0.060	0.020	52.694	0.000	0.000	0.000	0.000	0.000	0.000
512	A	546	HIS	0	-0.008	-0.007	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	547	THR	0	-0.011	-0.026	51.106	0.001	0.001	0.000	0.000	0.000	0.000
514	A	548	GLY	0	-0.021	0.008	52.986	0.001	0.001	0.000	0.000	0.000	0.000
515	A	549	HIS	0	0.023	-0.002	54.564	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	550	LYS	1	0.802	0.890	53.985	0.008	0.008	0.000	0.000	0.000	0.000
517	A	551	PRO	0	0.002	0.006	50.761	0.001	0.001	0.000	0.000	0.000	0.000
518	A	552	GLN	0	-0.009	-0.007	51.599	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	553	ILE	0	-0.005	0.007	46.758	0.001	0.001	0.000	0.000	0.000	0.000
520	A	554	ASN	0	-0.037	-0.003	44.133	0.002	0.002	0.000	0.000	0.000	0.000
521	A	555	ILE	0	-0.001	-0.014	44.140	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	556	SER	0	-0.041	-0.005	40.843	0.001	0.001	0.000	0.000	0.000	0.000
523	A	557	GLY	0	0.088	0.024	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	558	ASP	-1	-0.829	-0.901	39.602	-0.043	-0.043	0.000	0.000	0.000	0.000
525	A	559	LYS	1	0.952	0.960	41.748	0.022	0.022	0.000	0.000	0.000	0.000
526	A	560	ASN	0	-0.033	-0.015	44.219	0.000	0.000	0.000	0.000	0.000	0.000
527	A	561	HIS	1	0.834	0.895	44.255	0.036	0.036	0.000	0.000	0.000	0.000
528	A	562	TYR	0	0.024	0.022	44.760	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	563	THR	0	-0.023	0.000	47.642	0.002	0.002	0.000	0.000	0.000	0.000
530	A	564	TYR	0	0.014	-0.002	49.716	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	565	THR	0	0.006	0.012	51.905	0.001	0.001	0.000	0.000	0.000	0.000
532	A	566	GLU	-1	-0.769	-0.850	52.911	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	567	ASN	0	-0.019	-0.019	55.052	0.001	0.001	0.000	0.000	0.000	0.000
534	A	568	TRP	0	-0.040	-0.033	54.914	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	569	ASP	-1	-0.746	-0.817	58.182	-0.010	-0.010	0.000	0.000	0.000	0.000
536	A	570	GLU	-1	-0.812	-0.909	59.919	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	571	ASN	0	-0.078	-0.052	61.426	0.001	0.001	0.000	0.000	0.000	0.000
538	A	572	THR	0	-0.063	-0.077	60.233	0.000	0.000	0.000	0.000	0.000	0.000
539	A	573	HIS	1	0.781	0.909	56.532	0.007	0.007	0.000	0.000	0.000	0.000
540	A	574	VAL	0	-0.013	0.010	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	575	TYR	0	-0.007	-0.033	50.020	0.000	0.000	0.000	0.000	0.000	0.000
542	A	576	THR	0	-0.051	-0.029	52.503	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	577	ILE	0	0.011	0.018	48.404	0.001	0.001	0.000	0.000	0.000	0.000
544	A	578	THR	0	0.000	0.001	50.712	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	579	VAL	0	0.014	0.007	46.186	0.001	0.001	0.000	0.000	0.000	0.000
546	A	580	ASN	0	0.001	0.008	49.558	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	581	HIS	0	0.035	0.018	42.943	0.002	0.002	0.000	0.000	0.000	0.000
548	A	582	ASN	0	-0.018	0.006	44.109	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	583	GLY	0	0.029	0.003	40.952	0.000	0.000	0.000	0.000	0.000	0.000
550	A	584	MET	0	0.002	0.018	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	585	VAL	0	-0.030	-0.027	39.607	0.004	0.004	0.000	0.000	0.000	0.000
552	A	586	GLU	-1	-0.845	-0.914	36.120	-0.039	-0.039	0.000	0.000	0.000	0.000
553	A	587	MET	0	-0.034	-0.018	40.470	0.004	0.004	0.000	0.000	0.000	0.000
554	A	588	SER	0	-0.008	0.010	41.154	0.000	0.000	0.000	0.000	0.000	0.000
555	A	589	ILE	0	0.024	0.012	42.962	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:35:VAL)