FMO DATABASE

FMODB ID: 3J7ML

Calculation Name: 3FWW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FWW

Chain ID: A

ChEMBL ID:

UniProt ID: A4TSJ5

Base Structure: X-ray

Registration Date: 2023-09-22

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	448
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6827302.392377
FMO2-HF: Nuclear repulsion	6659859.521284
FMO2-HF: Total energy	-167442.871093
FMO2-MP2: Total energy	-167934.53945

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.
-2.801	-0.239	-0.018	-1.222	-1.321	0.005

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 : 0.021 / q_NPA : 0.009

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	MET	0	-0.022	-0.001	3.808	-0.879	1.479	-0.016	-1.217	-1.126	0.005
4	A	7	SER	0	0.011	-0.010	6.007	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.010	-0.006	9.811	0.004	0.004	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.025	-0.008	12.662	0.081	0.081	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.008	0.002	16.187	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.005	-0.007	19.142	0.040	0.040	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.010	-0.014	22.178	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.003	0.000	25.386	0.011	0.011	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.006	0.019	28.125	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.916	0.950	30.738	0.108	0.108	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.028	0.019	34.015	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.022	-0.019	34.502	0.001	0.001	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.906	0.959	34.044	0.127	0.127	0.000	0.000	0.000	0.000
16	A	19	MET	0	-0.041	0.011	33.750	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.062	-0.033	37.766	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.011	-0.013	37.175	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.871	-0.913	39.248	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.042	-0.018	33.958	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.045	0.008	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.816	0.875	29.455	0.172	0.172	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.032	0.007	26.185	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.034	0.027	27.831	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	28	HIS	0	-0.035	-0.009	30.021	0.015	0.015	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.013	-0.005	30.171	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.000	-0.005	27.485	0.010	0.010	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.041	0.016	28.871	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.040	-0.015	30.332	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.908	0.952	23.018	0.286	0.286	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.010	0.018	26.596	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	MET	0	-0.006	0.018	25.814	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.053	0.004	22.554	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.049	-0.041	21.355	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.007	0.004	21.009	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.019	-0.002	18.110	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.021	0.013	17.371	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.808	-0.902	16.342	-0.449	-0.449	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.029	-0.015	15.828	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.034	0.014	12.951	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.021	-0.023	11.638	-0.169	-0.169	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.802	0.896	11.691	0.390	0.390	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.043	-0.019	8.886	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	GLY	0	-0.019	0.009	7.075	-0.450	-0.450	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.073	-0.042	7.821	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.020	-0.003	5.358	0.754	0.754	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.002	0.006	9.959	0.243	0.243	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.008	-0.013	12.695	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	52	HIS	0	0.039	0.036	13.730	0.096	0.096	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.001	0.007	17.726	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.028	0.010	20.709	0.030	0.030	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.026	-0.009	23.248	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.067	0.033	26.861	0.008	0.008	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.067	-0.046	30.300	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.010	-0.009	31.732	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.048	0.001	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.960	-0.975	30.827	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.071	0.020	32.290	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.014	0.022	26.584	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.933	0.954	27.665	0.154	0.154	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.919	0.995	28.659	0.122	0.122	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.123	-0.104	30.516	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.031	-0.004	24.783	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.035	0.013	26.846	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.839	-0.901	21.994	-0.291	-0.291	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.019	-0.027	22.700	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.034	-0.011	18.000	0.021	0.021	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.020	0.005	18.511	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.032	-0.018	18.383	0.059	0.059	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.005	-0.010	20.276	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.016	0.006	20.724	0.016	0.016	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.033	-0.014	23.956	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.048	0.002	26.728	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.029	-0.004	28.926	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.765	-0.883	32.372	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.071	-0.038	30.489	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.044	0.030	30.702	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.116	0.041	28.971	0.007	0.007	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.053	0.001	24.943	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.098	0.043	23.389	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	84	HIS	0	-0.018	-0.002	23.676	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.009	-0.015	24.282	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	MET	0	0.011	0.000	16.497	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.004	0.008	19.992	0.006	0.006	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.048	-0.025	21.944	0.015	0.015	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.021	0.002	18.555	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.057	0.046	17.536	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.107	-0.059	17.146	0.014	0.014	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.042	-0.029	17.159	0.014	0.014	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.009	0.015	12.529	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.038	0.012	10.139	0.059	0.059	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.834	-0.931	10.270	0.145	0.145	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.924	-0.964	6.981	0.828	0.828	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.825	-0.870	5.317	0.633	0.689	-0.001	-0.003	-0.051	0.000
95	A	98	ASP	-1	-0.871	-0.945	4.907	-2.628	-2.480	-0.001	-0.002	-0.144	0.000
96	A	99	ILE	0	-0.038	-0.016	6.793	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.009	-0.004	10.130	0.045	0.045	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.019	-0.002	11.827	0.056	0.056	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.023	-0.004	14.838	0.007	0.007	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.031	0.022	17.851	0.029	0.029	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.021	-0.002	21.566	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.901	-0.961	23.347	-0.207	-0.207	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.018	0.016	22.316	0.021	0.021	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.011	-0.003	22.130	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.008	-0.008	22.610	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.019	0.011	17.356	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.046	-0.044	18.549	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.084	0.021	12.378	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.900	-0.944	13.663	-0.461	-0.461	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.047	-0.073	14.616	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.039	0.029	12.274	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.049	-0.017	7.794	-0.388	-0.388	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.840	0.922	10.979	0.471	0.471	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.013	0.000	11.997	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.003	-0.002	6.580	0.050	0.050	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.069	-0.025	7.323	-0.264	-0.264	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.051	-0.024	9.464	0.102	0.102	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.893	0.956	5.884	1.520	1.520	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.055	-0.025	9.541	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.913	-0.961	6.901	-0.650	-0.650	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.002	0.017	9.581	0.089	0.089	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.021	-0.011	11.028	0.064	0.064	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.021	-0.003	11.623	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.013	0.023	12.637	0.023	0.023	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.005	-0.010	13.458	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.012	0.010	16.930	0.024	0.024	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.046	-0.040	18.425	0.020	0.020	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.049	0.013	22.113	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.824	0.911	25.231	0.162	0.162	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.019	-0.005	28.597	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.883	-0.922	31.453	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.021	-0.029	34.911	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.023	0.024	32.327	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.026	-0.020	34.057	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.056	-0.040	34.737	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	TYR	0	-0.013	0.003	29.707	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.048	0.025	28.501	0.009	0.009	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.808	0.885	28.409	0.098	0.098	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.020	0.003	23.716	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.011	-0.005	26.781	0.009	0.009	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.797	0.861	22.146	0.164	0.164	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.908	-0.960	27.222	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.038	-0.028	27.912	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.003	0.003	26.908	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.825	-0.896	22.440	-0.116	-0.116	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.023	0.006	21.085	0.008	0.008	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.028	0.021	22.588	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.015	-0.005	24.427	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.043	-0.020	23.147	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.001	0.017	26.645	0.008	0.008	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.817	-0.891	28.769	-0.147	-0.147	0.000	0.000	0.000	0.000
152	A	155	HIS	0	0.020	0.023	31.861	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.816	0.892	34.381	0.095	0.095	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.819	-0.895	34.843	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.006	0.011	35.028	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.020	-0.022	36.658	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.861	-0.949	38.599	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.020	-0.007	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.068	0.029	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.829	0.949	34.802	0.070	0.070	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.861	-0.922	36.835	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.098	-0.052	30.129	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.029	0.006	32.071	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.800	-0.858	24.159	-0.180	-0.180	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.016	-0.006	26.868	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	ASN	0	0.036	-0.001	22.457	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.021	-0.019	20.645	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.002	0.010	21.623	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.024	-0.008	16.025	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.023	-0.023	15.254	0.018	0.018	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.007	-0.007	8.688	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.042	0.007	10.245	0.101	0.101	0.000	0.000	0.000	0.000
173	A	176	ASN	0	0.038	0.025	6.774	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.068	0.035	8.788	0.023	0.023	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.839	0.922	10.536	-0.203	-0.203	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.867	-0.939	11.854	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.023	-0.006	12.824	0.004	0.004	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.860	0.926	14.591	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.821	0.904	15.061	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	183	TRP	0	-0.018	-0.033	13.832	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.029	0.034	18.046	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.018	0.016	20.731	0.006	0.006	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.143	-0.080	21.566	0.016	0.016	0.000	0.000	0.000	0.000
184	A	187	LEU	0	0.017	0.006	23.502	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.830	-0.915	26.782	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.070	-0.035	30.117	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.108	-0.042	32.723	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.097	0.024	33.309	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.024	-0.008	35.980	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLN	0	-0.083	-0.050	32.229	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.029	-0.006	36.221	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.873	-0.912	31.240	-0.117	-0.117	0.000	0.000	0.000	0.000
193	A	196	PHE	0	0.015	0.008	27.596	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	TYR	0	-0.051	-0.049	27.548	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.020	-0.003	19.962	0.005	0.005	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.051	-0.052	22.537	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.817	-0.912	23.701	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	201	ILE	0	-0.057	-0.024	17.631	0.007	0.007	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.021	0.001	19.406	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.105	0.045	21.450	0.006	0.006	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.082	-0.047	22.609	0.013	0.013	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.018	0.027	18.011	0.003	0.003	0.000	0.000	0.000	0.000
203	A	206	HIS	0	-0.030	-0.023	19.941	0.009	0.009	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.033	0.002	22.116	0.016	0.016	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.829	-0.908	19.611	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	209	GLY	0	-0.040	-0.020	20.277	0.007	0.007	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.777	0.910	15.786	0.094	0.094	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.837	0.896	16.481	0.095	0.095	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.013	0.008	15.611	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	213	ALA	0	0.004	0.020	14.837	0.030	0.030	0.000	0.000	0.000	0.000
211	A	214	THR	0	0.026	-0.003	16.829	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.031	0.006	15.138	0.026	0.026	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.008	0.005	17.967	0.024	0.024	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.031	0.029	19.694	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.017	-0.014	20.586	0.022	0.022	0.000	0.000	0.000	0.000
216	A	219	ARG	1	0.835	0.905	21.711	0.275	0.275	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.048	0.017	24.557	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.045	0.011	26.574	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.742	-0.822	20.122	-0.335	-0.335	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.008	-0.027	21.340	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.947	-0.949	23.859	-0.154	-0.154	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.017	0.022	26.483	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.023	-0.010	27.882	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.030	-0.018	30.471	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	ASN	0	0.010	-0.021	33.194	0.007	0.007	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.977	0.965	34.838	0.108	0.108	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.030	0.043	36.761	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.087	0.036	32.062	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.016	0.011	30.882	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.058	-0.040	33.096	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.024	0.013	33.993	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.036	0.010	27.751	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.813	-0.883	30.581	-0.162	-0.162	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.837	0.883	32.426	0.124	0.124	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.008	0.021	28.764	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	PHE	0	0.035	0.006	24.669	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	GLN	0	-0.028	-0.027	29.284	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.014	-0.012	32.162	0.008	0.008	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.862	-0.908	26.007	-0.213	-0.213	0.000	0.000	0.000	0.000
240	A	243	GLN	0	-0.071	-0.047	27.699	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.001	-0.004	29.512	0.005	0.005	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.905	-0.959	30.959	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.946	0.975	23.849	0.201	0.201	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.045	-0.024	29.276	0.005	0.005	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.012	0.009	31.890	0.008	0.008	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.046	-0.019	29.693	0.007	0.007	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.073	-0.028	29.406	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.013	-0.012	31.351	0.003	0.003	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.057	-0.019	33.959	0.005	0.005	0.000	0.000	0.000	0.000
250	A	253	MET	0	0.013	0.009	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.032	0.015	35.284	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.030	-0.029	39.801	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.773	-0.849	41.832	-0.079	-0.079	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.013	0.020	36.716	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.067	-0.041	37.220	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	259	ARG	1	0.748	0.848	39.376	0.075	0.075	0.000	0.000	0.000	0.000
257	A	260	PHE	0	0.051	0.018	33.573	0.004	0.004	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.781	-0.847	35.260	-0.126	-0.126	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.002	0.007	29.614	0.006	0.006	0.000	0.000	0.000	0.000
260	A	263	ARG	1	0.786	0.872	31.153	0.114	0.114	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.027	0.000	28.813	0.004	0.004	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.967	-0.974	25.323	-0.225	-0.225	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.011	-0.002	28.904	0.011	0.011	0.000	0.000	0.000	0.000
264	A	267	THR	0	-0.028	0.001	28.887	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	268	HIS	1	0.828	0.909	30.742	0.115	0.115	0.000	0.000	0.000	0.000
266	A	269	GLY	0	0.048	0.045	32.804	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.849	0.911	35.444	0.056	0.056	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.824	-0.916	37.498	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.008	0.017	36.602	0.002	0.002	0.000	0.000	0.000	0.000
270	A	273	THR	0	-0.079	-0.040	40.085	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	ILE	0	-0.003	-0.003	37.469	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.792	-0.896	41.633	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	276	THR	0	-0.041	-0.038	42.890	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.032	-0.030	42.743	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.007	0.031	39.411	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	ILE	0	-0.046	-0.025	37.576	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	280	ILE	0	0.011	0.003	34.002	0.005	0.005	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.869	-0.938	34.064	-0.127	-0.127	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.005	0.004	31.969	0.006	0.006	0.000	0.000	0.000	0.000
280	A	283	HIS	0	-0.018	-0.016	28.670	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.022	-0.008	31.777	0.009	0.009	0.000	0.000	0.000	0.000
282	A	285	ILE	0	-0.019	-0.010	32.345	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.011	-0.005	34.723	0.006	0.006	0.000	0.000	0.000	0.000
284	A	287	GLY	0	0.074	0.026	36.317	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.836	-0.926	38.146	-0.067	-0.067	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.700	0.813	40.034	0.056	0.056	0.000	0.000	0.000	0.000
287	A	290	VAL	0	-0.018	0.020	40.832	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.877	0.936	42.576	0.052	0.052	0.000	0.000	0.000	0.000
289	A	292	ILE	0	-0.010	0.001	40.045	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	GLY	0	0.048	0.018	44.204	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	THR	0	-0.018	-0.013	45.582	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.005	-0.009	45.734	0.002	0.002	0.000	0.000	0.000	0.000
293	A	296	CYS	0	-0.101	-0.019	43.781	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	VAL	0	0.015	0.005	40.459	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	298	LEU	0	0.004	0.006	38.961	0.004	0.004	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.897	0.942	36.468	0.104	0.104	0.000	0.000	0.000	0.000
297	A	300	ASN	0	-0.021	0.002	33.939	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	301	CYS	0	-0.045	0.001	36.110	0.007	0.007	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.018	0.017	36.148	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	303	ILE	0	-0.008	-0.007	38.502	0.005	0.005	0.000	0.000	0.000	0.000
301	A	304	GLY	0	0.060	0.026	40.020	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	305	ASP	-1	-0.801	-0.909	40.504	-0.062	-0.062	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.819	-0.897	42.799	-0.049	-0.049	0.000	0.000	0.000	0.000
304	A	307	SER	0	-0.058	-0.009	44.521	0.003	0.003	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.881	-0.942	45.583	-0.053	-0.053	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.041	-0.025	43.798	0.001	0.001	0.000	0.000	0.000	0.000
307	A	310	SER	0	0.031	0.013	47.157	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	PRO	0	0.002	-0.008	48.899	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	312	TYR	0	-0.018	-0.018	48.622	0.003	0.003	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.012	-0.007	47.097	0.003	0.003	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.023	-0.010	44.165	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	315	LEU	0	-0.013	-0.005	42.505	0.004	0.004	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.870	-0.932	39.906	-0.099	-0.099	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.866	-0.949	37.732	-0.099	-0.099	0.000	0.000	0.000	0.000
315	A	318	ALA	0	-0.015	-0.016	40.127	0.004	0.004	0.000	0.000	0.000	0.000
316	A	319	ARG	1	0.880	0.924	38.906	0.070	0.070	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.027	-0.009	42.647	0.004	0.004	0.000	0.000	0.000	0.000
318	A	321	ASP	-1	-0.803	-0.911	43.108	-0.059	-0.059	0.000	0.000	0.000	0.000
319	A	322	ALA	0	0.023	0.002	44.872	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.033	-0.026	45.925	0.003	0.003	0.000	0.000	0.000	0.000
321	A	324	CYS	0	-0.040	0.021	47.206	0.002	0.002	0.000	0.000	0.000	0.000
322	A	325	THR	0	0.008	0.000	49.058	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.028	0.018	47.203	0.001	0.001	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.003	0.029	50.099	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	328	PRO	0	-0.021	-0.033	52.021	0.002	0.002	0.000	0.000	0.000	0.000
326	A	329	PHE	0	-0.023	-0.017	51.980	0.002	0.002	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.023	0.038	50.787	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.908	0.937	46.656	0.066	0.066	0.000	0.000	0.000	0.000
329	A	332	LEU	0	-0.008	-0.004	45.942	0.003	0.003	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.830	0.895	45.500	0.060	0.060	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.087	0.037	42.051	0.002	0.002	0.000	0.000	0.000	0.000
332	A	335	GLY	0	-0.034	-0.026	43.442	0.004	0.004	0.000	0.000	0.000	0.000
333	A	336	ALA	0	-0.069	-0.019	45.144	0.003	0.003	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.791	-0.884	43.573	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	338	LEU	0	-0.026	-0.013	46.668	0.003	0.003	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.004	0.008	47.244	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.816	-0.920	48.506	-0.041	-0.041	0.000	0.000	0.000	0.000
338	A	341	GLY	0	0.019	0.002	49.637	0.002	0.002	0.000	0.000	0.000	0.000
339	A	342	ALA	0	-0.043	0.004	51.019	0.002	0.002	0.000	0.000	0.000	0.000
340	A	343	HIS	0	-0.023	-0.031	51.917	0.000	0.000	0.000	0.000	0.000	0.000
341	A	344	VAL	0	0.001	-0.009	51.742	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	GLY	0	0.054	0.020	53.543	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	ASN	0	-0.040	-0.016	54.807	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	347	PHE	0	-0.037	-0.046	55.578	0.002	0.002	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.026	0.010	54.391	0.002	0.002	0.000	0.000	0.000	0.000
346	A	349	GLU	-1	-0.808	-0.879	51.167	-0.062	-0.062	0.000	0.000	0.000	0.000
347	A	350	ILE	0	-0.007	0.001	49.817	0.002	0.002	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.785	0.849	48.844	0.051	0.051	0.000	0.000	0.000	0.000
349	A	352	LYS	1	0.937	0.986	46.229	0.066	0.066	0.000	0.000	0.000	0.000
350	A	353	ALA	0	-0.012	0.003	48.743	0.003	0.003	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.869	0.950	45.957	0.051	0.051	0.000	0.000	0.000	0.000
352	A	355	LEU	0	0.006	0.008	50.760	0.002	0.002	0.000	0.000	0.000	0.000
353	A	356	GLY	0	0.044	0.006	51.928	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	357	LYS	1	0.828	0.888	50.374	0.039	0.039	0.000	0.000	0.000	0.000
355	A	358	GLY	0	0.014	0.023	53.660	0.002	0.002	0.000	0.000	0.000	0.000
356	A	359	SER	0	-0.058	-0.025	55.258	0.002	0.002	0.000	0.000	0.000	0.000
357	A	360	LYS	1	0.886	0.940	55.696	0.034	0.034	0.000	0.000	0.000	0.000
358	A	361	ALA	0	0.025	0.010	55.961	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	GLY	0	0.035	0.031	56.837	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	363	HIS	0	0.052	0.006	58.956	0.000	0.000	0.000	0.000	0.000	0.000
361	A	364	LEU	0	-0.015	0.000	59.549	0.001	0.001	0.000	0.000	0.000	0.000
362	A	365	SER	0	0.017	0.015	58.441	0.002	0.002	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.021	-0.010	53.416	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	367	LEU	0	0.020	0.005	54.572	0.002	0.002	0.000	0.000	0.000	0.000
365	A	368	GLY	0	0.036	0.008	52.774	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.815	-0.908	51.652	-0.051	-0.051	0.000	0.000	0.000	0.000
367	A	370	ALA	0	-0.005	-0.013	53.063	0.002	0.002	0.000	0.000	0.000	0.000
368	A	371	GLU	-1	-0.903	-0.951	51.220	-0.050	-0.050	0.000	0.000	0.000	0.000
369	A	372	ILE	0	-0.003	-0.005	54.336	0.002	0.002	0.000	0.000	0.000	0.000
370	A	373	GLY	0	0.048	0.034	54.829	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.026	-0.007	56.036	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	375	GLY	0	0.045	0.025	57.297	0.002	0.002	0.000	0.000	0.000	0.000
373	A	376	VAL	0	-0.028	0.003	58.987	0.001	0.001	0.000	0.000	0.000	0.000
374	A	377	ASN	0	-0.058	-0.036	59.968	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	378	ILE	0	0.011	-0.001	58.638	0.001	0.001	0.000	0.000	0.000	0.000
376	A	379	GLY	0	0.001	0.005	61.671	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	380	ALA	0	-0.007	-0.003	62.992	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	381	GLY	0	0.051	0.022	62.708	0.001	0.001	0.000	0.000	0.000	0.000
379	A	382	THR	0	-0.043	-0.001	61.674	0.001	0.001	0.000	0.000	0.000	0.000
380	A	383	ILE	0	-0.007	-0.011	60.452	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	384	THR	0	0.022	0.018	57.546	0.001	0.001	0.000	0.000	0.000	0.000
382	A	385	CYS	0	-0.069	-0.031	59.448	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	386	ASN	0	0.014	-0.007	55.587	0.001	0.001	0.000	0.000	0.000	0.000
384	A	387	TYR	0	-0.033	-0.029	56.832	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	388	ASP	-1	-0.835	-0.917	59.239	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	389	GLY	0	-0.015	0.004	59.788	0.001	0.001	0.000	0.000	0.000	0.000
387	A	390	ALA	0	-0.042	-0.015	58.225	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	ASN	0	-0.061	-0.033	53.933	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	392	LYN	0	0.041	0.028	50.967	0.000	0.000	0.000	0.000	0.000	0.000
390	A	393	PHE	0	-0.006	0.005	55.378	0.000	0.000	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.851	0.923	51.652	0.046	0.046	0.000	0.000	0.000	0.000
392	A	395	THR	0	0.018	0.011	56.802	0.002	0.002	0.000	0.000	0.000	0.000
393	A	396	ILE	0	-0.037	-0.017	56.688	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	397	ILE	0	-0.007	-0.009	58.492	0.001	0.001	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.066	0.042	58.925	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	399	ASP	-1	-0.798	-0.905	58.431	-0.033	-0.033	0.000	0.000	0.000	0.000
397	A	400	ASP	-1	-0.934	-0.970	61.082	-0.027	-0.027	0.000	0.000	0.000	0.000
398	A	401	VAL	0	-0.053	0.001	62.992	0.001	0.001	0.000	0.000	0.000	0.000
399	A	402	PHE	0	-0.032	-0.024	64.023	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	403	VAL	0	0.011	0.000	63.224	0.001	0.001	0.000	0.000	0.000	0.000
401	A	404	GLY	0	0.018	0.008	65.808	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	405	SER	0	-0.018	-0.018	66.566	0.000	0.000	0.000	0.000	0.000	0.000
403	A	406	ASP	-1	-0.957	-0.988	66.336	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	407	THR	0	-0.041	-0.005	65.880	0.001	0.001	0.000	0.000	0.000	0.000
405	A	408	GLN	0	-0.002	-0.013	64.884	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	409	LEU	0	-0.015	-0.014	61.509	0.001	0.001	0.000	0.000	0.000	0.000
407	A	410	VAL	0	-0.028	-0.021	62.771	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	411	ALA	0	-0.028	0.021	59.838	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	PRO	0	-0.048	-0.029	60.451	0.000	0.000	0.000	0.000	0.000	0.000
410	A	413	VAL	0	-0.005	-0.007	61.677	0.001	0.001	0.000	0.000	0.000	0.000
411	A	414	THR	0	-0.031	-0.017	61.627	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	415	VAL	0	-0.019	-0.010	62.951	0.001	0.001	0.000	0.000	0.000	0.000
413	A	416	ALA	0	0.017	-0.001	63.488	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	417	ASN	0	0.049	-0.003	61.497	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	418	GLY	0	0.069	0.048	64.951	0.001	0.001	0.000	0.000	0.000	0.000
416	A	419	ALA	0	-0.027	0.018	67.053	0.001	0.001	0.000	0.000	0.000	0.000
417	A	420	THR	0	-0.030	-0.023	67.841	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	421	ILE	0	-0.003	-0.005	66.532	0.001	0.001	0.000	0.000	0.000	0.000
419	A	422	GLY	0	0.012	-0.008	70.051	0.000	0.000	0.000	0.000	0.000	0.000
420	A	423	ALA	0	0.007	0.015	70.631	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.070	0.044	70.490	0.001	0.001	0.000	0.000	0.000	0.000
422	A	425	THR	0	-0.067	-0.061	70.511	0.001	0.001	0.000	0.000	0.000	0.000
423	A	426	THR	0	0.011	0.008	69.043	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	427	VAL	0	-0.016	-0.003	66.829	0.001	0.001	0.000	0.000	0.000	0.000
425	A	428	THR	0	0.037	0.022	66.948	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	429	ARG	1	0.829	0.899	67.034	0.027	0.027	0.000	0.000	0.000	0.000
427	A	430	ASP	-1	-0.799	-0.895	65.555	-0.029	-0.029	0.000	0.000	0.000	0.000
428	A	431	VAL	0	-0.036	-0.016	67.274	0.001	0.001	0.000	0.000	0.000	0.000
429	A	432	ALA	0	0.014	0.009	67.737	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.860	-0.950	67.103	-0.023	-0.023	0.000	0.000	0.000	0.000
431	A	434	ASN	0	-0.142	-0.073	69.186	0.000	0.000	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.906	-0.926	71.224	-0.023	-0.023	0.000	0.000	0.000	0.000
433	A	436	LEU	0	-0.050	-0.026	71.802	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	437	VAL	0	0.042	0.027	71.963	0.000	0.000	0.000	0.000	0.000	0.000
435	A	438	ILE	0	0.015	-0.006	73.325	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	439	SER	0	0.025	0.054	73.809	0.001	0.001	0.000	0.000	0.000	0.000
437	A	440	ARG	1	0.719	0.837	74.476	0.025	0.025	0.000	0.000	0.000	0.000
438	A	441	VAL	0	0.083	0.044	78.750	0.001	0.001	0.000	0.000	0.000	0.000
439	A	442	LYS	1	0.929	0.951	81.445	0.019	0.019	0.000	0.000	0.000	0.000
440	A	443	GLN	0	0.014	0.020	82.550	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	VAL	0	0.018	-0.001	84.209	0.001	0.001	0.000	0.000	0.000	0.000
442	A	445	HIS	0	-0.023	-0.007	86.469	0.000	0.000	0.000	0.000	0.000	0.000
443	A	446	ILE	0	0.008	0.009	89.186	0.000	0.000	0.000	0.000	0.000	0.000
444	A	447	GLN	0	0.008	-0.002	90.745	0.000	0.000	0.000	0.000	0.000	0.000
445	A	448	GLY	0	0.009	0.011	93.008	0.000	0.000	0.000	0.000	0.000	0.000
446	A	449	TRP	0	0.036	0.021	85.136	0.000	0.000	0.000	0.000	0.000	0.000
447	A	450	LYS	1	0.936	0.956	89.038	0.021	0.021	0.000	0.000	0.000	0.000
448	A	451	ARG	1	0.997	1.015	84.365	0.022	0.022	0.000	0.000	0.000	0.000

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