FMO DATABASE

FMODB ID: N1YQQ

Calculation Name: 3WVO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVO

Chain ID: A

ChEMBL ID:

UniProt ID: Q47PI4

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	547
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11086852.367136
FMO2-HF: Nuclear repulsion	10876690.350197
FMO2-HF: Total energy	-210162.016938
FMO2-MP2: Total energy	-210786.576877

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:1:MET)

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

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.
-23.438	-17.451	8.762	-6.513	-8.233	-0.058

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	3	THR	0	-0.017	-0.027	2.042	-5.148	-3.820	5.512	-3.048	-3.791	-0.022
4	A	4	ASP	-1	-0.842	-0.916	2.447	-18.396	-13.888	3.251	-3.451	-4.307	-0.036
5	A	5	ALA	0	-0.031	0.004	4.624	1.514	1.665	-0.001	-0.014	-0.135	0.000
6	A	6	PRO	0	-0.017	-0.004	6.593	0.481	0.481	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.011	-0.011	7.220	0.367	0.367	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.003	9.180	0.277	0.277	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.012	-0.007	12.641	0.282	0.282	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.029	0.018	15.172	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.025	0.020	18.474	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.012	-0.023	15.045	0.059	0.059	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.010	0.011	12.173	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.053	-0.032	15.908	0.075	0.075	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.008	-0.029	18.168	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.028	0.032	20.609	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.009	0.009	24.402	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.007	26.370	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	-0.005	29.335	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.005	-0.029	27.878	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.799	0.866	33.439	0.175	0.175	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.882	-0.926	34.264	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.009	35.760	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.051	-0.031	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.884	-0.951	29.523	-0.210	-0.210	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.879	0.945	23.814	0.357	0.357	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.799	-0.895	21.541	-0.433	-0.433	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.044	-0.022	22.407	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.065	0.038	19.715	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.004	21.588	0.046	0.046	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.019	0.018	20.971	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.799	-0.868	23.292	-0.373	-0.373	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.013	0.000	25.268	0.035	0.035	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.006	-0.008	26.904	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.835	0.909	25.428	0.409	0.409	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.017	-0.008	27.068	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.029	0.022	30.826	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.077	0.041	33.122	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.030	-0.017	32.079	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.039	-0.016	29.369	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.840	0.930	33.768	0.173	0.173	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.872	0.944	34.232	0.191	0.191	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.035	0.011	29.411	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.001	-0.001	29.681	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.007	0.002	29.170	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.840	-0.899	26.609	-0.271	-0.271	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.011	0.003	29.896	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.036	0.018	32.580	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.027	0.010	34.098	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.049	-0.037	27.239	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.802	-0.885	31.006	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.027	0.017	32.831	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.019	-0.011	30.817	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.009	0.002	26.151	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.014	0.002	29.810	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.800	0.906	32.875	0.170	0.170	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.019	0.018	25.108	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.020	27.737	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.018	0.011	30.497	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.017	-0.004	30.655	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.056	-0.028	26.071	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.006	-0.009	29.770	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.044	0.027	32.813	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.713	-0.840	30.354	-0.231	-0.231	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.112	-0.054	29.743	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.057	-0.030	31.364	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.002	0.009	34.980	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.025	-0.017	36.496	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.042	-0.004	38.384	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.921	-0.969	41.602	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.892	-0.936	44.015	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.093	-0.101	45.739	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.889	-0.953	47.376	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.865	-0.926	41.994	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.050	-0.052	42.038	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.028	-0.013	43.720	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.962	-0.966	43.855	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.075	-0.027	38.539	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	TRP	0	-0.055	-0.016	41.225	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.013	-0.019	43.692	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.011	-0.024	44.464	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.860	-0.918	45.629	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.833	-0.898	42.257	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.099	-0.050	41.463	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.908	-0.926	41.338	-0.144	-0.144	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.001	0.001	39.770	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.041	-0.034	35.720	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.010	0.017	32.575	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.082	0.041	34.003	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.036	-0.023	25.757	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.858	-0.931	29.173	-0.285	-0.285	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.010	0.013	29.181	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.029	0.014	27.305	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.027	-0.017	25.044	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.026	-0.030	24.454	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.055	-0.045	25.692	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.026	-0.032	22.397	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.947	-0.964	19.337	-0.624	-0.624	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.039	-0.003	20.314	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.038	-0.031	21.154	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.069	0.033	12.993	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.036	-0.032	13.529	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.843	0.925	16.297	0.357	0.357	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.036	0.008	18.350	0.034	0.034	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.804	-0.900	12.356	-1.292	-1.292	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.028	-0.007	15.303	0.115	0.115	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.048	-0.029	11.053	0.113	0.113	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.091	0.070	12.282	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.045	-0.033	10.425	0.131	0.131	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.048	-0.042	13.211	0.105	0.105	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.068	-0.037	16.263	0.079	0.079	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.034	0.010	16.350	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.051	0.015	17.776	0.072	0.072	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.011	-0.005	20.373	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.013	0.013	18.301	0.064	0.064	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.007	0.009	21.760	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.065	0.032	17.279	0.017	0.017	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.870	-0.939	18.881	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.049	0.011	21.037	0.037	0.037	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.878	0.922	22.725	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.035	-0.016	24.680	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.028	-0.032	27.072	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.821	0.898	27.951	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.028	-0.009	22.458	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.822	-0.863	23.588	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.005	0.011	20.834	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.036	-0.034	24.146	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.062	-0.004	24.707	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.052	0.026	20.819	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.764	-0.850	25.313	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.865	27.385	0.107	0.107	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.047	-0.034	23.657	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.002	0.014	26.433	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.007	0.005	28.898	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.893	-0.946	31.588	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.063	-0.030	30.695	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.036	0.033	32.143	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.006	-0.017	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.060	0.031	31.985	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.837	-0.921	32.462	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.061	-0.026	35.343	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.017	-0.010	37.048	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.048	-0.019	36.978	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.029	-0.007	33.389	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.019	0.012	31.581	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.831	0.912	31.517	0.065	0.065	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.085	0.043	28.096	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.718	0.834	28.676	0.099	0.099	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.017	0.027	26.252	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.040	0.020	25.139	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.852	-0.939	24.163	-0.109	-0.109	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.746	0.824	14.065	0.310	0.310	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.021	0.021	19.687	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.042	0.017	17.087	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.017	-0.005	10.925	0.037	0.037	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.009	0.012	16.345	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.817	-0.912	18.909	-0.267	-0.267	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.005	-0.001	18.813	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.009	0.009	19.270	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.772	0.873	21.142	0.400	0.400	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.001	-0.021	24.093	0.033	0.033	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.048	-0.017	21.024	0.029	0.029	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.001	-0.007	24.525	0.023	0.023	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.011	0.007	26.797	0.031	0.031	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.015	0.007	28.050	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.012	-0.020	26.171	0.038	0.038	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.002	0.014	30.594	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.007	-0.016	32.674	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.735	-0.841	32.121	-0.141	-0.141	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.006	0.005	34.241	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.001	0.000	36.744	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.020	0.003	38.119	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.058	-0.025	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.827	0.924	32.818	0.117	0.117	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.024	-0.022	30.051	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.015	-0.007	31.787	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.017	0.010	28.387	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.027	-0.033	27.849	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	0.012	28.749	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.766	-0.843	31.105	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.014	0.012	33.249	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.750	0.816	33.441	0.109	0.109	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.009	0.018	33.999	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.868	0.918	36.058	0.053	0.053	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.000	-0.004	38.207	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.014	0.008	33.949	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.916	0.963	33.762	0.031	0.031	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.051	0.029	35.443	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.035	-0.028	36.361	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.032	-0.019	39.519	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.004	0.004	38.522	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.039	0.036	40.688	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.018	0.006	38.134	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.057	-0.027	33.116	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.023	0.004	36.047	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.058	0.017	35.968	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.028	0.003	37.500	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.157	-0.090	38.958	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.042	-0.017	39.926	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.015	0.011	42.364	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.016	-0.002	41.130	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.040	-0.033	42.198	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.019	0.009	37.256	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.016	-0.004	41.776	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.778	-0.866	39.278	-0.170	-0.170	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.056	0.030	41.272	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.063	-0.032	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.040	-0.023	37.413	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.039	0.024	31.491	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.013	-0.021	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.756	-0.860	37.096	-0.141	-0.141	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.057	-0.036	37.429	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.042	-0.016	32.597	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.058	0.034	37.057	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.003	0.008	39.946	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.062	-0.057	39.031	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.032	0.004	36.598	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.069	-0.047	40.018	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.061	0.043	42.141	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.014	-0.020	37.901	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.780	-0.846	44.211	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.062	-0.033	46.867	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.929	-0.965	49.028	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.113	-0.074	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.045	0.035	43.181	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.054	-0.031	43.925	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.001	-0.002	39.636	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.075	-0.038	40.091	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.043	0.010	39.813	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.894	-0.945	36.956	-0.125	-0.125	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.745	-0.865	35.628	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.817	0.904	30.734	0.155	0.155	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.069	0.060	28.387	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.034	0.005	27.471	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.024	-0.028	23.219	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.833	0.901	24.359	0.223	0.223	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.054	-0.024	27.139	0.029	0.029	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.005	-0.003	26.330	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.004	-0.007	22.379	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.030	0.039	24.628	0.018	0.018	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.024	-0.006	25.094	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.016	-0.015	27.023	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.038	-0.003	28.828	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.042	-0.015	31.366	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.036	0.012	33.806	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.897	-0.953	34.759	-0.086	-0.086	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.918	-0.981	37.943	-0.077	-0.077	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.988	-0.987	40.533	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.786	-0.829	35.242	-0.135	-0.135	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.018	-0.032	36.861	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.061	-0.018	39.740	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.111	-0.055	41.025	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.739	0.873	32.682	0.143	0.143	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.070	-0.047	37.947	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.029	-0.049	33.810	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.081	0.050	38.111	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.023	0.027	37.762	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	CYS	0	-0.025	-0.018	32.813	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.776	-0.858	32.822	-0.181	-0.181	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.018	-0.012	33.702	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.098	-0.083	33.739	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.032	-0.034	28.312	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.042	-0.006	30.484	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.027	0.007	27.042	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.015	0.010	30.978	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.694	0.834	29.827	0.151	0.151	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.796	0.872	27.671	0.152	0.152	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.021	0.009	23.566	0.017	0.017	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.844	0.920	17.567	0.225	0.225	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.053	0.035	17.903	0.040	0.040	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.037	-0.015	17.158	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.026	0.014	11.356	0.110	0.110	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.802	-0.901	11.430	-0.278	-0.278	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.003	-0.011	7.407	-0.176	-0.176	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.893	-0.913	8.716	-0.613	-0.613	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.018	0.015	11.406	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.009	-0.009	14.247	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.022	-0.018	15.003	0.059	0.059	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.008	0.001	19.515	0.042	0.042	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.009	-0.004	20.768	-0.044	-0.044	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.072	-0.019	23.190	0.038	0.038	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.040	0.021	25.217	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.009	0.002	28.177	0.021	0.021	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.016	-0.019	30.925	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.003	0.024	32.113	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.725	-0.826	32.150	-0.137	-0.137	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.029	-0.004	34.997	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.064	0.032	38.519	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.004	0.001	40.460	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.051	0.024	43.676	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	HIS	0	-0.049	-0.049	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.054	-0.048	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.934	0.974	43.694	0.096	0.096	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.053	0.028	46.191	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.004	-0.009	48.238	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.028	0.015	42.856	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.765	-0.858	40.135	-0.152	-0.152	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.058	0.022	41.643	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.025	0.030	39.127	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.039	0.005	42.766	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.028	0.039	45.405	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.011	0.014	45.308	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.721	0.805	49.502	0.083	0.083	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.816	0.908	53.524	0.057	0.057	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.017	-0.028	54.299	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.029	0.010	56.421	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.060	0.020	57.480	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.061	0.028	52.086	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.746	-0.848	55.901	-0.055	-0.055	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.857	0.930	58.273	0.051	0.051	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.944	0.977	52.659	0.055	0.055	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.033	-0.024	52.036	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.852	0.936	56.208	0.044	0.044	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.979	0.995	52.126	0.062	0.062	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.026	0.008	58.352	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLN	0	0.019	0.003	56.613	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.057	-0.019	52.737	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.067	0.046	52.082	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.030	-0.009	48.476	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.120	0.077	45.116	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.744	0.863	47.793	0.081	0.081	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.800	-0.871	46.019	-0.088	-0.088	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.014	-0.005	43.679	0.009	0.009	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.857	-0.919	47.674	-0.071	-0.071	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.050	0.028	46.281	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.074	-0.041	48.588	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.723	0.842	51.337	0.070	0.070	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.033	0.016	50.291	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.031	0.002	48.288	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.014	-0.025	50.353	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.815	0.897	53.663	0.070	0.070	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.001	0.005	53.289	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.014	-0.004	54.099	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.006	0.013	55.247	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.000	0.004	53.241	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.019	0.012	49.347	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.018	0.014	52.644	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.012	-0.003	55.617	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.018	0.031	55.476	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.866	-0.914	56.516	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.021	-0.012	56.960	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.010	-0.014	59.016	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.024	0.017	60.877	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.046	-0.027	61.088	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.848	-0.935	62.059	-0.050	-0.050	0.000	0.000	0.000	0.000
346	A	346	GLN	0	-0.040	-0.018	64.665	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.743	0.866	58.565	0.062	0.062	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.035	0.030	61.574	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.723	-0.849	56.640	-0.069	-0.069	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.029	0.021	58.394	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.031	0.012	57.538	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.021	-0.005	56.357	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.026	0.011	53.014	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.066	-0.021	52.555	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.823	0.903	52.149	0.085	0.085	0.000	0.000	0.000	0.000
356	A	356	PRO	0	-0.024	0.002	47.271	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.831	0.915	46.725	0.096	0.096	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.030	0.026	42.884	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	0.006	-0.008	46.100	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.842	-0.916	49.303	-0.089	-0.089	0.000	0.000	0.000	0.000
361	A	361	TRP	0	0.020	0.020	44.306	0.006	0.006	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.029	0.019	46.819	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.049	-0.037	49.397	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.730	0.815	49.020	0.107	0.107	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.056	0.026	46.659	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.051	-0.019	51.402	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.082	-0.046	54.215	0.005	0.005	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.818	-0.867	51.843	-0.097	-0.097	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.034	-0.005	55.298	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.023	-0.009	49.536	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.034	-0.007	47.518	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	PRO	0	0.025	0.023	51.605	0.004	0.004	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.885	-0.966	53.828	-0.079	-0.079	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.996	-1.015	55.534	-0.088	-0.088	0.000	0.000	0.000	0.000
375	A	375	TYR	0	-0.018	-0.018	45.227	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	PHE	0	-0.050	-0.039	49.047	0.004	0.004	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.042	0.032	46.468	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.787	0.876	40.671	0.147	0.147	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.024	0.012	44.535	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.693	0.800	36.784	0.170	0.170	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.046	-0.025	43.653	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ILE	0	0.022	0.010	37.441	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.006	-0.005	40.258	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.018	-0.005	36.922	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	385	SER	0	0.013	0.021	40.365	0.002	0.002	0.000	0.000	0.000	0.000
386	A	386	TYR	0	0.011	-0.009	36.190	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.052	0.041	42.221	0.004	0.004	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.021	-0.029	44.224	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.079	-0.047	44.139	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	GLN	0	0.051	0.024	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.008	-0.006	40.140	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.027	-0.009	38.715	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.030	0.006	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.873	-0.927	39.597	-0.076	-0.076	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.919	-0.975	41.028	-0.087	-0.087	0.000	0.000	0.000	0.000
396	A	396	ILE	0	-0.025	-0.021	36.029	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.034	-0.001	40.338	0.004	0.004	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.745	-0.862	39.270	-0.153	-0.153	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.764	-0.836	41.789	-0.093	-0.093	0.000	0.000	0.000	0.000
400	A	400	HIS	0	-0.005	-0.016	44.321	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.030	-0.025	46.318	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.007	0.005	48.869	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.053	-0.033	49.953	0.008	0.008	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.082	0.050	51.439	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.026	0.011	50.917	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.051	0.026	53.391	0.002	0.002	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.074	-0.032	55.442	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.021	-0.021	50.844	0.003	0.003	0.000	0.000	0.000	0.000
409	A	409	HIS	0	0.058	0.052	55.492	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.835	-0.918	58.058	-0.066	-0.066	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.857	0.916	57.430	0.077	0.077	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.858	-0.912	60.381	-0.065	-0.065	0.000	0.000	0.000	0.000
413	A	413	SER	0	-0.070	-0.060	63.815	0.002	0.002	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.049	0.043	64.363	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.007	-0.008	61.271	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	GLY	0	0.070	0.035	59.476	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.744	0.845	60.380	0.063	0.063	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.054	-0.041	63.424	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.016	0.007	58.533	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.010	0.009	59.216	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.864	0.906	61.128	0.055	0.055	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.033	0.029	61.828	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	VAL	0	0.019	0.014	58.144	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.855	-0.897	61.216	-0.050	-0.050	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.783	-0.864	64.420	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	426	ALA	0	0.013	0.012	61.248	0.002	0.002	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.785	-0.873	59.703	-0.061	-0.061	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.853	0.945	63.126	0.050	0.050	0.000	0.000	0.000	0.000
429	A	429	ALA	0	0.018	0.011	66.031	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	VAL	0	0.034	0.021	61.677	0.002	0.002	0.000	0.000	0.000	0.000
431	A	431	THR	0	-0.049	-0.042	64.961	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.012	0.002	66.943	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.011	-0.001	64.718	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.056	0.026	67.011	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.034	-0.008	67.550	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.005	0.006	70.601	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.017	0.014	67.582	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.003	0.008	69.593	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	ASP	-1	-0.824	-0.898	71.212	-0.032	-0.032	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.005	-0.005	71.221	0.001	0.001	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.006	0.014	70.489	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.868	0.920	72.520	0.034	0.034	0.000	0.000	0.000	0.000
443	A	443	ALA	0	-0.035	-0.010	75.857	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.007	-0.007	73.826	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.074	-0.026	75.805	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.045	-0.026	71.034	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASP	-1	-0.841	-0.931	67.746	-0.035	-0.035	0.000	0.000	0.000	0.000
448	A	448	PRO	0	-0.014	-0.032	69.120	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.940	-0.958	64.514	-0.040	-0.040	0.000	0.000	0.000	0.000
450	A	450	THR	0	0.033	0.014	61.783	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.002	0.000	63.170	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.846	0.915	65.024	0.039	0.039	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.017	0.008	60.114	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ALA	0	0.081	0.039	60.091	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	455	ALA	0	-0.028	-0.018	61.079	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.863	0.928	61.404	0.051	0.051	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.853	-0.912	56.807	-0.060	-0.060	0.000	0.000	0.000	0.000
458	A	458	ARG	1	0.756	0.834	57.989	0.044	0.044	0.000	0.000	0.000	0.000
459	A	459	GLY	0	-0.001	-0.013	60.058	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	PHE	0	0.015	-0.020	57.099	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.045	0.030	55.692	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	462	MET	0	-0.058	-0.036	56.680	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.040	-0.016	59.468	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.758	-0.826	52.630	-0.082	-0.082	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.058	0.032	54.092	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	466	PRO	0	-0.048	-0.040	55.050	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	PHE	0	0.055	0.028	56.118	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	ARG	1	0.782	0.857	48.785	0.091	0.091	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.071	-0.039	54.726	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	TRP	0	-0.048	-0.030	56.281	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	LEU	0	-0.001	0.014	53.778	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.038	0.019	53.890	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	THR	0	-0.092	-0.053	55.528	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.073	-0.025	58.433	0.002	0.002	0.000	0.000	0.000	0.000
475	A	475	ALA	0	0.087	0.042	58.080	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	476	PRO	0	0.098	0.042	58.804	0.003	0.003	0.000	0.000	0.000	0.000
477	A	477	GLY	0	-0.013	0.016	61.990	0.002	0.002	0.000	0.000	0.000	0.000
478	A	478	THR	0	-0.102	-0.055	62.835	0.002	0.002	0.000	0.000	0.000	0.000
479	A	479	ASP	-1	-0.749	-0.876	65.337	-0.052	-0.052	0.000	0.000	0.000	0.000
480	A	480	ALA	0	0.071	0.031	66.765	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.085	-0.056	67.808	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.903	-0.946	67.407	-0.056	-0.056	0.000	0.000	0.000	0.000
483	A	483	ARG	1	0.888	0.929	62.363	0.063	0.063	0.000	0.000	0.000	0.000
484	A	484	ARG	1	0.881	0.907	66.048	0.053	0.053	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.936	0.960	67.687	0.047	0.047	0.000	0.000	0.000	0.000
486	A	486	ALA	0	-0.006	0.007	66.216	0.001	0.001	0.000	0.000	0.000	0.000
487	A	487	TRP	0	0.001	0.016	60.835	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	GLN	0	0.023	0.000	65.648	0.002	0.002	0.000	0.000	0.000	0.000
489	A	489	GLN	0	0.020	0.015	68.692	0.002	0.002	0.000	0.000	0.000	0.000
490	A	490	LYS	1	0.936	0.979	62.023	0.060	0.060	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.048	0.016	64.791	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	HIS	0	0.043	0.019	65.912	0.002	0.002	0.000	0.000	0.000	0.000
493	A	493	ARG	1	0.828	0.905	67.946	0.046	0.046	0.000	0.000	0.000	0.000
494	A	494	ILE	0	0.029	0.021	62.077	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.039	0.015	64.154	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	SER	0	-0.026	-0.024	67.178	0.002	0.002	0.000	0.000	0.000	0.000
497	A	497	ASP	-1	-0.835	-0.890	67.288	-0.043	-0.043	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.023	0.002	63.064	0.001	0.001	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.026	-0.002	66.827	0.001	0.001	0.000	0.000	0.000	0.000
500	A	500	ARG	1	0.843	0.897	69.966	0.042	0.042	0.000	0.000	0.000	0.000
501	A	501	GLN	0	-0.008	0.019	64.143	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	LEU	0	0.039	0.026	65.703	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.013	-0.014	69.321	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.025	-0.005	70.920	0.001	0.001	0.000	0.000	0.000	0.000
505	A	505	GLU	-1	-0.745	-0.843	66.285	-0.041	-0.041	0.000	0.000	0.000	0.000
506	A	506	ALA	0	-0.024	-0.020	70.218	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	GLY	0	-0.032	-0.020	72.912	0.001	0.001	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.927	-0.961	69.831	-0.032	-0.032	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.020	-0.008	71.619	0.001	0.001	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.000	0.006	73.443	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	TRP	0	-0.044	-0.036	77.152	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	ASN	0	-0.048	-0.019	73.011	0.002	0.002	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.126	0.063	74.311	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.836	0.909	75.613	0.021	0.021	0.000	0.000	0.000	0.000
515	A	515	VAL	0	0.015	0.018	77.978	0.001	0.001	0.000	0.000	0.000	0.000
516	A	516	ILE	0	0.031	0.029	81.221	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.950	0.967	84.004	0.018	0.018	0.000	0.000	0.000	0.000
518	A	518	GLY	0	0.002	0.007	85.798	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	LYS	1	1.021	0.985	81.707	0.021	0.021	0.000	0.000	0.000	0.000
520	A	520	ASN	0	0.010	0.015	79.996	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	THR	0	0.058	0.008	81.299	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.877	-0.932	83.135	-0.024	-0.024	0.000	0.000	0.000	0.000
523	A	523	VAL	0	0.038	0.046	77.223	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	TRP	0	-0.040	-0.014	78.003	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.036	-0.007	80.600	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	526	ASN	0	-0.054	-0.052	80.550	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	ALA	0	0.061	0.033	76.689	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	SER	0	-0.034	-0.008	78.046	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	ARG	1	0.933	0.952	80.509	0.026	0.026	0.000	0.000	0.000	0.000
530	A	530	ALA	0	0.002	0.006	75.935	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	ASP	-1	-0.757	-0.846	75.909	-0.035	-0.035	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.038	-0.025	76.973	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	533	LYS	1	0.869	0.929	77.589	0.031	0.031	0.000	0.000	0.000	0.000
534	A	534	PHE	0	0.005	0.006	70.149	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	535	ARG	1	0.797	0.859	74.821	0.033	0.033	0.000	0.000	0.000	0.000
536	A	536	ALA	0	-0.012	-0.001	76.368	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	537	GLU	-1	-0.813	-0.901	74.011	-0.038	-0.038	0.000	0.000	0.000	0.000
538	A	538	LEU	0	-0.031	-0.008	69.552	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	539	LYS	1	0.888	0.940	73.146	0.037	0.037	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.777	0.881	74.913	0.039	0.039	0.000	0.000	0.000	0.000
541	A	541	GLU	-1	-0.842	-0.927	71.084	-0.043	-0.043	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.091	-0.031	67.884	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	543	PRO	0	0.027	0.026	72.239	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	MET	0	-0.049	-0.029	71.037	0.001	0.001	0.000	0.000	0.000	0.000
545	A	545	ALA	0	0.023	0.031	71.662	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.029	-0.014	73.333	0.001	0.001	0.000	0.000	0.000	0.000
547	A	547	SER	0	-0.086	-0.062	74.527	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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