FMO DATABASE

FMODB ID: 85N1Y

Calculation Name: 4W6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6V

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2R9

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9188182.039314
FMO2-HF: Nuclear repulsion	9000964.821565
FMO2-HF: Total energy	-187217.217749
FMO2-MP2: Total energy	-187756.061705

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-3.316	-0.493	0.003	-1.648	-1.177	0.009

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.006

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	6	ASN	0	0.018	0.007	3.718	-0.950	1.873	0.003	-1.648	-1.177	0.009
4	A	7	THR	0	0.036	0.025	6.487	0.463	0.463	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.070	0.018	7.727	0.443	0.443	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.010	0.005	9.679	0.130	0.130	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.018	-0.004	7.693	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.816	0.890	5.287	-2.181	-2.181	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.072	-0.031	7.227	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.025	0.004	10.672	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.017	-0.001	12.944	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.046	0.037	13.898	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	16	HIS	0	0.009	0.024	15.302	0.040	0.040	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.026	0.016	13.155	0.104	0.104	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.080	0.019	9.104	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.027	0.007	11.738	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.015	0.018	14.050	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.022	0.006	12.966	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.059	0.028	15.110	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.019	-0.001	16.774	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.023	-0.007	18.255	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.002	-0.008	16.622	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.051	-0.056	20.217	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.819	-0.920	22.440	0.144	0.144	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.019	0.014	22.439	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.001	-0.001	22.181	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.765	-0.846	26.286	0.118	0.118	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.807	0.868	28.361	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.031	0.005	28.648	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.078	-0.045	30.382	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.000	-0.007	32.344	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	35	TYR	0	0.007	-0.021	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.045	0.038	34.797	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.027	0.002	35.931	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.864	0.934	38.450	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.018	-0.006	39.213	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.033	0.021	39.818	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.023	0.010	41.988	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.031	0.006	44.863	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.029	-0.005	45.617	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.028	0.023	46.286	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.044	-0.038	47.362	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.022	-0.018	50.511	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.011	0.029	51.324	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.004	-0.011	53.210	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.080	0.026	54.457	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.032	-0.015	55.074	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.927	-0.956	52.096	0.029	0.029	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.026	-0.007	50.750	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.007	0.004	50.709	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.099	-0.038	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.012	0.019	53.340	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.043	-0.013	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.042	0.018	56.028	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.943	0.932	54.359	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.845	-0.913	54.203	0.034	0.034	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.018	-0.003	54.712	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.042	0.034	51.251	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.004	-0.036	50.114	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.001	0.004	49.960	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.006	0.003	47.491	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.024	-0.007	44.787	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.048	0.020	45.428	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.020	-0.017	46.384	0.003	0.003	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.041	0.004	39.034	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.007	-0.010	41.750	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.029	0.006	41.864	0.004	0.004	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.035	-0.047	43.403	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	MET	0	0.001	0.015	38.234	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.068	-0.037	38.671	0.008	0.008	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.028	-0.017	40.551	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.028	-0.010	40.187	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.002	0.006	36.755	0.006	0.006	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.005	-0.009	36.934	0.007	0.007	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.003	0.017	38.829	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.054	0.007	36.488	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.020	0.010	34.034	0.008	0.008	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.028	-0.017	34.447	0.007	0.007	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.032	0.010	35.254	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.029	-0.028	30.988	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.882	-0.939	32.035	0.171	0.171	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.027	0.031	33.487	0.008	0.008	0.000	0.000	0.000	0.000
83	A	86	TRP	0	0.006	-0.006	34.444	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.016	-0.022	31.140	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.040	0.047	28.593	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.069	0.024	25.593	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.012	0.000	22.122	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.860	0.926	24.765	-0.209	-0.209	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.028	0.022	27.396	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.056	0.031	24.939	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.004	0.006	25.451	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	TYR	0	0.038	0.002	27.129	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.061	0.045	30.459	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.002	-0.024	27.498	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.020	-0.015	29.325	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.005	0.010	31.439	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.015	0.014	30.923	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.001	0.005	31.016	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.022	0.011	33.111	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.024	0.024	36.414	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	104	HIS	1	0.833	0.899	34.148	-0.099	-0.099	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.006	0.017	36.404	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.024	-0.010	37.996	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.011	0.015	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.031	-0.007	38.650	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.025	-0.022	40.812	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.019	-0.029	43.463	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.065	-0.014	45.300	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.018	-0.004	44.006	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	PHE	0	-0.035	-0.012	46.302	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.092	0.053	49.838	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.040	0.016	49.422	0.003	0.003	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.816	-0.912	48.666	0.049	0.049	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.053	-0.027	44.239	0.004	0.004	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.052	0.024	43.693	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.009	-0.008	44.354	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.010	-0.011	43.214	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.030	0.013	41.274	0.005	0.005	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.012	-0.015	40.380	0.006	0.006	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.005	-0.001	41.200	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.025	-0.016	38.444	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.005	0.004	36.137	0.008	0.008	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.005	0.019	36.704	0.007	0.007	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.022	-0.015	37.791	0.006	0.006	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.009	-0.001	34.559	0.006	0.006	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.038	-0.048	33.029	0.010	0.010	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.005	0.006	33.439	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.054	-0.014	31.966	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.016	-0.007	25.126	0.011	0.011	0.000	0.000	0.000	0.000
130	A	133	LYS	1	1.017	1.010	28.822	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.012	-0.004	29.677	0.009	0.009	0.000	0.000	0.000	0.000
132	A	135	CYS	0	0.022	0.003	28.435	0.008	0.008	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.007	0.000	22.365	0.023	0.023	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.009	-0.002	24.608	0.015	0.015	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.031	-0.009	26.910	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	MET	0	-0.047	-0.017	20.970	0.008	0.008	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.007	0.010	21.010	0.032	0.032	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.010	-0.005	21.993	0.012	0.012	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.088	-0.049	22.172	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.038	-0.001	16.553	0.029	0.029	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.056	-0.033	18.751	0.048	0.048	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.994	1.006	18.370	-0.451	-0.451	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.027	-0.010	22.680	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.023	0.018	25.627	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.823	-0.883	19.810	0.354	0.354	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.027	0.006	23.309	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.789	0.864	15.173	-0.473	-0.473	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.940	0.970	21.926	-0.185	-0.185	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.843	-0.914	23.742	0.168	0.168	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.042	0.019	23.833	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.050	0.038	21.180	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.071	-0.033	21.917	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.057	-0.034	25.022	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.026	0.018	18.713	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	158	PHE	0	0.002	-0.016	21.933	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.000	-0.017	23.817	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	160	MET	0	0.017	0.027	24.831	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.032	0.012	24.064	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.038	-0.025	24.864	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.014	-0.006	28.025	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.020	0.003	23.962	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.025	0.018	27.979	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.044	-0.044	28.828	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.031	-0.014	31.000	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.010	-0.001	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.016	0.011	31.740	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.021	-0.010	33.228	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.003	0.008	34.246	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	LEU	0	0.036	0.015	31.256	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.024	-0.021	35.623	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.034	0.010	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	TRP	0	-0.004	-0.004	38.095	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.001	-0.017	36.460	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.055	-0.006	40.156	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.938	0.988	43.076	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.067	-0.056	41.730	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.026	0.010	41.492	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.083	0.049	44.390	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	TRP	0	0.091	0.013	43.578	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	HIS	0	-0.002	-0.003	42.434	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	TRP	0	0.004	0.009	38.080	0.004	0.004	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.029	0.029	38.291	0.003	0.003	0.000	0.000	0.000	0.000
183	A	186	PHE	0	0.008	-0.024	38.159	0.005	0.005	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.016	0.014	36.900	0.006	0.006	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.000	0.002	32.710	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.053	0.027	32.475	0.006	0.006	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.019	-0.029	32.302	0.009	0.009	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.002	0.004	29.547	0.009	0.009	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.029	0.014	28.351	0.008	0.008	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.012	-0.001	27.503	0.013	0.013	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.023	-0.009	27.743	0.014	0.014	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.014	0.005	23.132	0.014	0.014	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.030	0.011	23.329	0.020	0.020	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.055	-0.017	23.428	0.024	0.024	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.002	-0.011	22.603	0.023	0.023	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.000	0.017	18.196	0.029	0.029	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.016	0.003	18.754	0.046	0.046	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.891	0.942	19.864	-0.222	-0.222	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.007	0.005	18.544	0.026	0.026	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.032	-0.017	10.722	0.046	0.046	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.039	0.018	14.771	0.070	0.070	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.010	0.007	16.418	0.041	0.041	0.000	0.000	0.000	0.000
203	A	206	PRO	0	0.013	-0.004	13.837	0.043	0.043	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.008	0.013	12.050	0.102	0.102	0.000	0.000	0.000	0.000
205	A	208	MET	0	0.065	0.015	13.065	0.088	0.088	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.931	0.968	15.773	-0.421	-0.421	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.906	0.956	8.262	-1.095	-1.095	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.003	0.003	11.731	0.131	0.131	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.828	-0.928	12.873	0.428	0.428	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.071	-0.030	12.791	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.849	-0.890	9.306	1.442	1.442	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.046	-0.035	12.061	-0.089	-0.089	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.044	0.050	14.968	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.048	-0.050	18.511	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.913	-0.926	20.215	0.361	0.361	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.067	-0.047	22.846	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.016	-0.008	25.438	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	221	TRP	0	-0.008	0.000	19.185	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.017	-0.006	22.428	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.921	0.959	24.489	-0.277	-0.277	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.013	0.000	27.793	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.021	-0.028	30.405	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.027	0.007	33.092	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.018	-0.005	36.508	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.860	0.953	32.855	-0.157	-0.157	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.032	-0.017	38.289	0.003	0.003	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.077	0.035	42.000	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.014	0.015	43.201	0.004	0.004	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.010	-0.011	40.840	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.981	0.979	35.981	-0.122	-0.122	0.000	0.000	0.000	0.000
231	A	234	TRP	0	0.041	0.025	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.050	0.029	44.582	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.004	-0.008	39.831	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.023	-0.001	42.876	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.042	0.009	44.163	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	239	MET	0	0.006	0.007	45.156	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.006	0.004	42.702	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.002	-0.002	44.772	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.022	0.008	47.399	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.005	0.001	45.640	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.004	0.001	45.307	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	ILE	0	0.005	0.001	48.129	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.007	-0.006	51.224	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.012	-0.008	48.793	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.005	0.004	50.875	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.006	-0.016	53.217	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	SER	0	-0.010	0.006	52.922	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	251	GLN	0	-0.029	-0.008	50.089	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.042	-0.001	54.855	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.050	-0.026	58.477	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.052	-0.034	56.821	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.025	0.020	57.965	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ILE	0	0.011	0.007	52.652	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	ASN	0	0.020	-0.002	56.485	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.019	0.005	52.844	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.093	0.040	54.337	0.002	0.002	0.000	0.000	0.000	0.000
257	A	260	MET	0	0.019	0.034	56.531	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	ILE	0	0.019	0.007	52.300	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.053	0.016	52.359	0.002	0.002	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.016	-0.020	53.302	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LEU	0	-0.019	-0.012	55.338	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.010	0.008	49.779	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.003	0.003	52.190	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	TYR	0	-0.019	-0.008	53.685	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.034	0.018	53.177	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.009	0.013	48.631	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.030	0.014	52.130	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.009	0.018	54.055	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.005	-0.019	52.587	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.020	-0.017	49.540	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.021	-0.024	52.276	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.013	-0.007	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.014	-0.011	49.119	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.017	-0.003	49.667	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	ILE	0	0.010	-0.001	55.038	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	TYR	0	-0.005	0.006	56.354	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.013	-0.011	52.525	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	PHE	0	-0.046	-0.025	56.929	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.015	0.004	58.999	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	PHE	0	-0.004	0.007	60.593	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	ALA	0	-0.036	-0.001	59.129	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LYS	1	1.004	0.998	57.148	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.018	0.001	53.110	0.002	0.002	0.000	0.000	0.000	0.000
284	A	287	SER	0	0.067	0.038	55.948	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	ARG	1	1.012	1.000	57.565	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	289	LYS	1	1.002	0.993	54.963	-0.046	-0.046	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.794	-0.896	52.461	0.059	0.059	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.897	0.955	53.905	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.001	0.009	56.083	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.899	0.948	47.658	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.000	0.020	51.465	0.002	0.002	0.000	0.000	0.000	0.000
292	A	295	LEU	0	0.027	0.009	52.864	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.002	-0.001	50.284	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	CYS	0	-0.048	-0.020	48.556	0.002	0.002	0.000	0.000	0.000	0.000
295	A	298	PHE	0	0.027	0.019	49.697	0.001	0.001	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.040	0.014	52.028	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	LEU	0	-0.017	-0.006	46.756	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	LEU	0	-0.001	-0.005	46.150	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.009	0.012	48.877	0.000	0.000	0.000	0.000	0.000	0.000
300	A	303	SER	0	-0.013	-0.020	49.755	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.006	-0.001	45.243	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.021	0.016	46.840	0.001	0.001	0.000	0.000	0.000	0.000
303	A	306	PHE	0	0.024	0.027	48.782	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	307	PHE	0	-0.010	-0.002	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	308	TRP	0	0.021	-0.002	39.609	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	SER	0	-0.022	-0.027	45.852	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.044	0.005	48.805	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	311	PHE	0	0.053	0.012	39.389	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.794	-0.883	41.277	0.073	0.073	0.000	0.000	0.000	0.000
310	A	313	GLN	0	0.028	0.020	44.808	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.753	0.906	41.098	-0.060	-0.060	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.013	-0.008	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.018	-0.001	44.599	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	317	SER	0	0.060	0.019	48.336	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	318	PHE	0	-0.048	-0.030	46.948	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.038	-0.009	45.341	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.037	0.015	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.022	0.010	51.348	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	322	ALA	0	0.006	-0.005	47.986	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.065	-0.064	49.967	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.804	-0.858	51.235	0.027	0.027	0.000	0.000	0.000	0.000
322	A	325	TYR	0	0.014	-0.004	54.474	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.075	-0.027	51.016	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.837	-0.936	53.442	0.015	0.015	0.000	0.000	0.000	0.000
325	A	328	ARG	1	0.717	0.842	47.980	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	329	MET	0	0.000	-0.006	49.312	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	VAL	0	0.039	0.028	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	331	MET	0	-0.064	-0.033	44.204	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.063	0.036	49.976	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	PHE	0	-0.070	-0.036	43.832	0.000	0.000	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.878	-0.924	48.566	0.021	0.021	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.037	-0.019	43.948	0.001	0.001	0.000	0.000	0.000	0.000
333	A	336	PRO	0	0.034	0.016	42.655	0.001	0.001	0.000	0.000	0.000	0.000
334	A	337	THR	0	0.038	0.038	44.386	0.002	0.002	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.026	0.007	40.287	0.002	0.002	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.003	-0.002	39.688	0.002	0.002	0.000	0.000	0.000	0.000
337	A	340	PHE	0	0.034	0.025	40.354	0.002	0.002	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.036	-0.029	40.526	0.004	0.004	0.000	0.000	0.000	0.000
339	A	342	SER	0	-0.064	-0.030	36.163	0.004	0.004	0.000	0.000	0.000	0.000
340	A	343	ILE	0	0.012	0.006	36.914	0.003	0.003	0.000	0.000	0.000	0.000
341	A	344	ASN	0	-0.023	-0.030	37.249	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.005	0.010	33.195	0.002	0.002	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.006	0.017	34.119	0.002	0.002	0.000	0.000	0.000	0.000
344	A	347	PHE	0	0.079	0.021	34.829	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	348	ILE	0	0.031	0.029	32.291	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	ILE	0	-0.036	-0.023	29.626	0.002	0.002	0.000	0.000	0.000	0.000
347	A	350	LEU	0	-0.023	-0.009	31.680	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	351	LEU	0	-0.031	-0.023	34.376	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.040	-0.011	31.198	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	PRO	0	-0.005	0.009	30.164	0.003	0.003	0.000	0.000	0.000	0.000
351	A	354	VAL	0	0.069	0.048	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	355	PHE	0	-0.022	-0.033	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	356	SER	0	-0.129	-0.071	31.568	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	TRP	0	-0.035	-0.017	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.032	0.003	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	369	PRO	0	0.047	0.009	43.864	0.000	0.000	0.000	0.000	0.000	0.000
357	A	370	SER	0	0.017	0.022	43.672	0.003	0.003	0.000	0.000	0.000	0.000
358	A	371	SER	0	0.069	0.019	41.890	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	372	ILE	0	0.044	0.012	43.510	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	THR	0	0.008	-0.008	46.797	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	374	LYS	1	0.952	0.988	39.252	-0.068	-0.068	0.000	0.000	0.000	0.000
362	A	375	PHE	0	0.016	0.011	43.965	0.000	0.000	0.000	0.000	0.000	0.000
363	A	376	VAL	0	0.020	0.006	45.767	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	377	ILE	0	0.006	0.004	45.900	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	378	GLY	0	0.053	0.036	45.032	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	379	ILE	0	-0.011	-0.017	45.824	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	380	LEU	0	0.004	0.001	48.844	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	381	CYS	0	-0.045	-0.019	46.378	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	382	ALA	0	0.023	0.009	47.228	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	383	ALA	0	-0.022	-0.008	48.676	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	384	ALA	0	0.021	0.020	50.795	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	385	GLY	0	0.039	0.021	49.473	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	PHE	0	-0.010	-0.019	48.935	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	387	ALA	0	-0.007	0.008	52.806	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	VAL	0	0.009	0.002	51.732	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	389	MET	0	-0.009	0.022	51.626	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	MET	0	-0.050	-0.024	54.132	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	391	TYR	0	-0.015	-0.005	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	392	ALA	0	0.020	0.012	54.916	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	ALA	0	0.003	-0.002	56.980	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	394	GLN	0	0.009	0.002	58.956	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	395	HIS	0	0.015	0.008	59.146	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	VAL	0	-0.024	-0.003	57.676	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LEU	0	-0.033	-0.027	60.755	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	398	SER	0	-0.036	-0.011	63.988	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	SER	0	-0.072	-0.035	61.941	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	400	GLY	0	-0.006	0.012	64.202	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	GLY	0	-0.026	-0.015	62.437	0.000	0.000	0.000	0.000	0.000	0.000
389	A	402	ALA	0	-0.043	-0.010	60.863	0.001	0.001	0.000	0.000	0.000	0.000
390	A	403	GLY	0	0.016	0.017	56.713	0.001	0.001	0.000	0.000	0.000	0.000
391	A	404	VAL	0	0.019	0.007	54.928	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	SER	0	0.012	0.019	53.105	0.001	0.001	0.000	0.000	0.000	0.000
393	A	406	PRO	0	0.070	0.012	48.190	0.001	0.001	0.000	0.000	0.000	0.000
394	A	407	LEU	0	0.024	-0.001	48.364	0.002	0.002	0.000	0.000	0.000	0.000
395	A	408	TRP	0	0.072	0.044	49.240	0.002	0.002	0.000	0.000	0.000	0.000
396	A	409	LEU	0	0.037	0.030	47.406	0.002	0.002	0.000	0.000	0.000	0.000
397	A	410	VAL	0	-0.030	-0.017	43.978	0.003	0.003	0.000	0.000	0.000	0.000
398	A	411	MET	0	-0.011	-0.001	45.424	0.002	0.002	0.000	0.000	0.000	0.000
399	A	412	SER	0	0.008	-0.022	47.100	0.002	0.002	0.000	0.000	0.000	0.000
400	A	413	ILE	0	-0.005	-0.011	42.165	0.003	0.003	0.000	0.000	0.000	0.000
401	A	414	LEU	0	0.026	0.040	41.973	0.003	0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	0.005	0.000	43.274	0.003	0.003	0.000	0.000	0.000	0.000
403	A	416	LEU	0	-0.014	-0.011	44.151	0.003	0.003	0.000	0.000	0.000	0.000
404	A	417	THR	0	-0.022	-0.011	38.426	0.002	0.002	0.000	0.000	0.000	0.000
405	A	418	LEU	0	0.004	0.006	40.287	0.004	0.004	0.000	0.000	0.000	0.000
406	A	419	GLY	0	0.045	0.022	41.689	0.003	0.003	0.000	0.000	0.000	0.000
407	A	420	GLU	-1	-0.825	-0.924	37.590	0.076	0.076	0.000	0.000	0.000	0.000
408	A	421	LEU	0	-0.023	-0.010	35.474	0.005	0.005	0.000	0.000	0.000	0.000
409	A	422	CYS	0	-0.096	-0.040	38.446	0.002	0.002	0.000	0.000	0.000	0.000
410	A	423	LEU	0	-0.042	-0.017	41.037	0.002	0.002	0.000	0.000	0.000	0.000
411	A	424	SER	0	-0.033	-0.040	37.062	0.005	0.005	0.000	0.000	0.000	0.000
412	A	425	PRO	0	-0.032	-0.001	34.455	0.006	0.006	0.000	0.000	0.000	0.000
413	A	426	ILE	0	-0.001	0.005	35.865	0.004	0.004	0.000	0.000	0.000	0.000
414	A	427	GLY	0	0.011	0.039	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	0.029	0.024	36.655	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.088	0.031	36.840	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	THR	0	-0.023	-0.021	38.884	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	431	MET	0	-0.027	-0.010	42.231	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	432	THR	0	-0.037	-0.033	39.166	0.001	0.001	0.000	0.000	0.000	0.000
420	A	433	LEU	0	-0.016	-0.005	40.967	0.000	0.000	0.000	0.000	0.000	0.000
421	A	434	LEU	0	-0.010	-0.009	43.250	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	435	ALA	0	0.033	0.014	45.093	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	436	PRO	0	-0.011	-0.014	46.641	0.001	0.001	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.814	-0.920	45.582	0.078	0.078	0.000	0.000	0.000	0.000
425	A	438	ARG	1	0.845	0.913	46.249	-0.057	-0.057	0.000	0.000	0.000	0.000
426	A	439	MET	0	-0.006	0.000	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.856	0.920	42.186	-0.079	-0.079	0.000	0.000	0.000	0.000
428	A	441	GLY	0	0.000	0.009	41.174	0.004	0.004	0.000	0.000	0.000	0.000
429	A	442	GLN	0	0.017	0.006	41.634	0.003	0.003	0.000	0.000	0.000	0.000
430	A	443	VAL	0	-0.027	-0.001	42.078	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	444	MET	0	0.033	0.020	36.321	0.000	0.000	0.000	0.000	0.000	0.000
432	A	445	GLY	0	0.048	0.026	40.278	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	446	LEU	0	0.016	0.008	42.463	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	447	TRP	0	0.065	0.016	39.070	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	448	PHE	0	-0.001	-0.005	36.008	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	449	CYS	0	-0.028	-0.010	41.970	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	450	ALA	0	0.031	0.025	45.357	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.001	-0.003	41.811	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	SER	0	-0.070	-0.038	43.823	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	453	LEU	0	-0.006	-0.004	45.136	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	454	GLY	0	0.049	0.023	46.645	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	455	ASN	0	-0.056	-0.057	42.373	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	456	LEU	0	-0.021	0.007	46.258	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	457	ALA	0	0.022	0.012	49.432	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	458	ALA	0	0.007	-0.002	47.584	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.035	0.019	49.561	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	460	LEU	0	-0.031	0.007	50.353	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	461	ILE	0	0.022	0.008	53.014	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	462	GLY	0	0.004	-0.001	51.488	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	463	GLY	0	-0.014	-0.013	52.541	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	464	HIS	0	-0.100	-0.052	55.095	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	465	VAL	0	-0.033	-0.011	53.433	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	466	LYS	1	0.799	0.901	56.552	-0.030	-0.030	0.000	0.000	0.000	0.000
454	A	467	ALA	0	0.033	0.005	58.522	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	ASP	-1	-0.897	-0.940	61.295	0.025	0.025	0.000	0.000	0.000	0.000
456	A	469	GLN	0	0.004	0.007	61.770	0.000	0.000	0.000	0.000	0.000	0.000
457	A	470	LEU	0	0.045	0.019	60.076	0.001	0.001	0.000	0.000	0.000	0.000
458	A	471	ASP	-1	-0.863	-0.928	62.806	0.024	0.024	0.000	0.000	0.000	0.000
459	A	472	MET	0	-0.014	-0.009	63.734	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	LEU	0	0.024	0.022	56.517	0.001	0.001	0.000	0.000	0.000	0.000
461	A	474	PRO	0	0.035	0.008	59.115	0.001	0.001	0.000	0.000	0.000	0.000
462	A	475	THR	0	0.000	0.004	59.990	0.001	0.001	0.000	0.000	0.000	0.000
463	A	476	LEU	0	0.012	0.024	56.824	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	PHE	0	0.037	0.014	53.283	0.002	0.002	0.000	0.000	0.000	0.000
465	A	478	ALA	0	0.019	0.002	56.801	0.001	0.001	0.000	0.000	0.000	0.000
466	A	479	ARG	1	0.904	0.936	58.821	-0.028	-0.028	0.000	0.000	0.000	0.000
467	A	480	CYS	0	-0.033	-0.004	53.805	0.002	0.002	0.000	0.000	0.000	0.000
468	A	481	SER	0	-0.035	-0.029	54.685	0.001	0.001	0.000	0.000	0.000	0.000
469	A	482	ILE	0	0.037	0.002	55.745	0.001	0.001	0.000	0.000	0.000	0.000
470	A	483	ALA	0	0.028	0.037	55.984	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	LEU	0	0.021	0.012	50.277	0.001	0.001	0.000	0.000	0.000	0.000
472	A	485	VAL	0	0.005	-0.002	53.926	0.001	0.001	0.000	0.000	0.000	0.000
473	A	486	ILE	0	-0.029	-0.020	56.126	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	CYS	0	-0.085	-0.041	53.057	0.001	0.001	0.000	0.000	0.000	0.000
475	A	488	ALA	0	-0.010	-0.007	52.862	0.001	0.001	0.000	0.000	0.000	0.000
476	A	489	ALA	0	-0.002	0.000	53.976	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	VAL	0	0.055	0.011	57.213	0.000	0.000	0.000	0.000	0.000	0.000
478	A	491	LEU	0	0.042	0.014	50.399	0.001	0.001	0.000	0.000	0.000	0.000
479	A	492	ILE	0	0.016	0.000	52.762	0.001	0.001	0.000	0.000	0.000	0.000
480	A	493	LEU	0	-0.039	-0.008	54.580	0.000	0.000	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.015	-0.004	55.174	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	ILE	0	-0.003	0.006	50.326	0.001	0.001	0.000	0.000	0.000	0.000
483	A	496	VAL	0	-0.035	-0.015	52.972	0.002	0.002	0.000	0.000	0.000	0.000
484	A	497	PRO	0	-0.013	-0.009	55.236	0.001	0.001	0.000	0.000	0.000	0.000
485	A	498	ILE	0	0.030	0.025	50.288	0.001	0.001	0.000	0.000	0.000	0.000
486	A	499	ARG	1	0.961	0.965	50.168	-0.039	-0.039	0.000	0.000	0.000	0.000
487	A	500	ARG	1	0.909	0.967	51.178	-0.042	-0.042	0.000	0.000	0.000	0.000
488	A	501	LEU	0	-0.064	-0.028	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	502	MET	0	-0.032	0.001	47.183	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)