FMO DATABASE

FMODB ID: YNZZ2

Calculation Name: 4M97-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4M97

Chain ID: A

ChEMBL ID:
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UniProt ID: F0V9W9

Base Structure: X-ray

Registration Date: 2023-09-26

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	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8872936.712597
FMO2-HF: Nuclear repulsion	8685788.369495
FMO2-HF: Total energy	-187148.343101
FMO2-MP2: Total energy	-187691.762937

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:42:SER)

Summations of interaction energy for fragment #1(A:42: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.
-1.073	-0.178	0.002	-0.362	-0.536	0.001

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.013

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	44	ALA	0	0.023	0.025	3.867	-1.399	-0.504	0.002	-0.362	-0.536	0.001
4	A	45	ILE	0	0.034	0.019	5.279	0.665	0.665	0.000	0.000	0.000	0.000
5	A	46	PHE	0	0.017	0.005	8.242	0.165	0.165	0.000	0.000	0.000	0.000
6	A	47	SER	0	0.067	0.020	11.563	0.060	0.060	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.895	-0.938	7.126	-1.290	-1.290	0.000	0.000	0.000	0.000
8	A	49	ARG	1	0.806	0.904	10.409	0.653	0.653	0.000	0.000	0.000	0.000
9	A	50	TYR	0	0.022	0.010	12.390	0.097	0.097	0.000	0.000	0.000	0.000
10	A	51	LYS	1	0.929	0.964	15.782	0.184	0.184	0.000	0.000	0.000	0.000
11	A	52	GLY	0	0.043	0.020	18.470	0.013	0.013	0.000	0.000	0.000	0.000
12	A	53	GLN	0	-0.086	-0.058	21.526	0.001	0.001	0.000	0.000	0.000	0.000
13	A	54	ARG	1	1.038	1.000	24.852	0.149	0.149	0.000	0.000	0.000	0.000
14	A	55	VAL	0	0.030	0.014	26.473	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	56	LEU	0	-0.066	-0.032	26.847	0.012	0.012	0.000	0.000	0.000	0.000
16	A	57	GLY	0	0.049	0.030	29.345	0.012	0.012	0.000	0.000	0.000	0.000
17	A	58	LYS	1	0.835	0.901	26.993	0.149	0.149	0.000	0.000	0.000	0.000
18	A	59	GLY	0	0.059	0.049	29.725	0.010	0.010	0.000	0.000	0.000	0.000
19	A	60	SER	0	0.034	0.004	29.800	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	61	PHE	0	-0.049	-0.040	26.088	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	62	GLY	0	0.038	0.024	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	63	GLU	-1	-0.780	-0.848	24.403	-0.182	-0.182	0.000	0.000	0.000	0.000
23	A	64	VAL	0	0.000	-0.001	24.598	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.013	0.007	22.519	0.016	0.016	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.013	0.017	23.443	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	67	CYS	0	-0.046	-0.023	19.448	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	68	LYS	1	0.854	0.914	20.303	0.187	0.187	0.000	0.000	0.000	0.000
28	A	69	ASP	-1	-0.804	-0.893	16.185	-0.397	-0.397	0.000	0.000	0.000	0.000
29	A	70	LYS	1	0.829	0.881	14.082	0.497	0.497	0.000	0.000	0.000	0.000
30	A	71	ILE	0	-0.015	0.012	12.872	0.034	0.034	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.035	-0.034	17.351	0.036	0.036	0.000	0.000	0.000	0.000
32	A	73	GLY	0	0.016	0.018	19.905	0.022	0.022	0.000	0.000	0.000	0.000
33	A	74	GLN	0	-0.016	-0.010	19.611	0.020	0.020	0.000	0.000	0.000	0.000
34	A	75	GLU	-1	-0.806	-0.883	21.277	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	76	CYS	0	-0.046	-0.013	18.842	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	77	ALA	0	0.039	0.023	22.598	0.005	0.005	0.000	0.000	0.000	0.000
37	A	78	VAL	0	-0.005	-0.020	18.442	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	79	LYS	1	0.814	0.911	21.531	0.182	0.182	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.023	0.009	19.214	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	81	ILE	0	-0.012	-0.002	20.334	0.030	0.030	0.000	0.000	0.000	0.000
41	A	82	SER	0	0.026	0.003	20.096	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.791	0.887	14.636	0.324	0.324	0.000	0.000	0.000	0.000
43	A	84	ARG	1	0.897	0.945	20.795	0.209	0.209	0.000	0.000	0.000	0.000
44	A	85	GLN	0	-0.055	-0.030	23.969	0.011	0.011	0.000	0.000	0.000	0.000
45	A	86	VAL	0	-0.048	0.001	25.105	0.012	0.012	0.000	0.000	0.000	0.000
46	A	87	LYS	1	0.904	0.946	24.411	0.090	0.090	0.000	0.000	0.000	0.000
47	A	88	GLN	0	-0.019	-0.039	20.044	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	89	LYS	1	0.835	0.923	25.294	0.103	0.103	0.000	0.000	0.000	0.000
49	A	90	THR	0	-0.032	-0.004	23.524	0.004	0.004	0.000	0.000	0.000	0.000
50	A	91	ASP	-1	-0.807	-0.889	22.494	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	92	LYS	1	0.897	0.916	12.709	0.240	0.240	0.000	0.000	0.000	0.000
52	A	93	GLU	-1	-0.809	-0.879	18.603	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	94	SER	0	0.005	-0.006	19.645	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	95	LEU	0	-0.040	-0.009	19.067	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.017	-0.001	14.441	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.862	0.913	17.860	0.066	0.066	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.845	-0.899	20.213	-0.119	-0.119	0.000	0.000	0.000	0.000
58	A	99	VAL	0	-0.012	-0.016	16.925	0.000	0.000	0.000	0.000	0.000	0.000
59	A	100	GLN	0	-0.028	-0.012	16.468	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	101	LEU	0	-0.032	-0.019	18.860	0.010	0.010	0.000	0.000	0.000	0.000
61	A	102	LEU	0	0.001	-0.018	22.162	0.007	0.007	0.000	0.000	0.000	0.000
62	A	103	LYS	1	0.850	0.937	14.209	0.449	0.449	0.000	0.000	0.000	0.000
63	A	104	GLN	0	-0.043	-0.013	20.632	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	105	LEU	0	-0.048	0.009	22.725	0.018	0.018	0.000	0.000	0.000	0.000
65	A	106	ASP	-1	-0.845	-0.917	25.404	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	107	HIS	0	-0.003	-0.016	28.008	0.008	0.008	0.000	0.000	0.000	0.000
67	A	108	PRO	0	0.059	0.019	30.999	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	109	ASN	0	-0.026	-0.025	33.265	0.004	0.004	0.000	0.000	0.000	0.000
69	A	110	ILE	0	-0.046	-0.020	28.458	0.001	0.001	0.000	0.000	0.000	0.000
70	A	111	MET	0	-0.015	0.004	24.767	0.000	0.000	0.000	0.000	0.000	0.000
71	A	112	LYS	1	0.819	0.919	22.031	0.157	0.157	0.000	0.000	0.000	0.000
72	A	113	LEU	0	-0.020	-0.011	19.852	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	114	TYR	0	-0.011	-0.027	18.296	0.013	0.013	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.859	-0.919	13.911	-0.572	-0.572	0.000	0.000	0.000	0.000
75	A	116	PHE	0	-0.001	-0.005	13.938	0.059	0.059	0.000	0.000	0.000	0.000
76	A	117	PHE	0	-0.001	0.004	9.723	-0.072	-0.072	0.000	0.000	0.000	0.000
77	A	118	GLU	-1	-0.755	-0.864	11.258	-0.184	-0.184	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.751	-0.840	10.572	-0.598	-0.598	0.000	0.000	0.000	0.000
79	A	120	LYS	1	0.949	0.965	12.047	0.270	0.270	0.000	0.000	0.000	0.000
80	A	121	GLY	0	-0.021	-0.003	14.205	0.049	0.049	0.000	0.000	0.000	0.000
81	A	122	TYR	0	-0.069	-0.068	15.826	0.043	0.043	0.000	0.000	0.000	0.000
82	A	123	TYR	0	-0.056	-0.039	15.412	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	124	TYR	0	-0.030	-0.036	14.071	0.029	0.029	0.000	0.000	0.000	0.000
84	A	125	LEU	0	-0.031	-0.025	16.919	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	126	VAL	0	0.012	0.005	16.113	0.028	0.028	0.000	0.000	0.000	0.000
86	A	127	GLY	0	0.061	0.028	19.254	0.000	0.000	0.000	0.000	0.000	0.000
87	A	128	GLU	-1	-0.755	-0.832	22.449	-0.145	-0.145	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.015	-0.009	25.158	0.000	0.000	0.000	0.000	0.000	0.000
89	A	130	TYR	0	-0.013	-0.029	27.335	0.008	0.008	0.000	0.000	0.000	0.000
90	A	131	THR	0	-0.023	-0.027	31.089	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	132	GLY	0	0.009	0.010	33.472	0.005	0.005	0.000	0.000	0.000	0.000
92	A	133	GLY	0	-0.011	-0.004	35.505	0.005	0.005	0.000	0.000	0.000	0.000
93	A	134	GLU	-1	-0.796	-0.888	36.766	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	135	LEU	0	0.020	-0.001	38.228	0.004	0.004	0.000	0.000	0.000	0.000
95	A	136	PHE	0	0.015	-0.012	40.980	0.003	0.003	0.000	0.000	0.000	0.000
96	A	137	ASP	-1	-0.804	-0.884	40.871	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.880	-0.922	42.203	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	139	ILE	0	0.029	0.016	44.051	0.004	0.004	0.000	0.000	0.000	0.000
99	A	140	ILE	0	0.007	0.017	46.214	0.003	0.003	0.000	0.000	0.000	0.000
100	A	141	SER	0	-0.062	-0.027	46.879	0.002	0.002	0.000	0.000	0.000	0.000
101	A	142	ARG	1	0.746	0.867	45.787	0.057	0.057	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.958	0.961	50.695	0.043	0.043	0.000	0.000	0.000	0.000
103	A	144	ARG	1	0.905	0.953	53.502	0.038	0.038	0.000	0.000	0.000	0.000
104	A	145	PHE	0	0.011	0.005	48.130	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	146	SER	0	0.017	-0.006	52.907	0.002	0.002	0.000	0.000	0.000	0.000
106	A	147	GLU	-1	-0.665	-0.829	52.523	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	148	VAL	0	0.041	0.036	51.297	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	149	ASP	-1	-0.842	-0.874	49.213	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	150	ALA	0	0.011	0.000	47.834	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	151	ALA	0	0.010	0.009	47.517	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	152	ARG	1	0.895	0.923	45.807	0.041	0.041	0.000	0.000	0.000	0.000
112	A	153	ILE	0	0.003	0.016	42.968	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	154	ILE	0	0.036	0.005	42.456	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	ARG	1	0.982	0.995	40.145	0.053	0.053	0.000	0.000	0.000	0.000
115	A	156	GLN	0	0.012	0.019	39.062	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	157	VAL	0	0.021	0.022	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	LEU	0	0.050	0.016	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	159	SER	0	-0.041	0.001	38.174	0.002	0.002	0.000	0.000	0.000	0.000
119	A	160	GLY	0	0.037	0.020	35.024	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	161	ILE	0	-0.017	-0.018	34.847	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	162	THR	0	-0.022	-0.027	36.269	0.001	0.001	0.000	0.000	0.000	0.000
122	A	163	TYR	0	-0.035	-0.022	29.416	0.003	0.003	0.000	0.000	0.000	0.000
123	A	164	MET	0	0.072	0.048	28.042	0.001	0.001	0.000	0.000	0.000	0.000
124	A	165	HIS	1	0.817	0.893	32.361	0.068	0.068	0.000	0.000	0.000	0.000
125	A	166	LYS	1	0.901	0.968	34.694	0.059	0.059	0.000	0.000	0.000	0.000
126	A	167	ASN	0	-0.049	-0.014	29.144	0.005	0.005	0.000	0.000	0.000	0.000
127	A	168	LYS	1	0.888	0.938	29.436	0.061	0.061	0.000	0.000	0.000	0.000
128	A	169	ILE	0	0.041	0.032	26.815	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	170	VAL	0	0.000	-0.007	30.817	0.004	0.004	0.000	0.000	0.000	0.000
130	A	171	HIS	0	-0.088	-0.072	31.840	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.844	0.892	33.003	0.078	0.078	0.000	0.000	0.000	0.000
132	A	173	ASP	-1	-0.855	-0.865	33.777	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.008	0.007	35.844	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	175	LYS	1	0.922	0.944	34.886	0.103	0.103	0.000	0.000	0.000	0.000
135	A	176	PRO	0	0.027	0.015	37.965	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	177	GLU	-1	-0.824	-0.899	36.363	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	178	ASN	0	-0.061	-0.019	33.776	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.042	-0.013	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	180	LEU	0	0.022	0.018	31.461	0.003	0.003	0.000	0.000	0.000	0.000
140	A	181	LEU	0	0.015	0.010	35.509	0.002	0.002	0.000	0.000	0.000	0.000
141	A	182	GLU	-1	-0.801	-0.893	32.689	-0.110	-0.110	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.046	-0.043	35.268	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	184	LYS	1	0.924	0.970	38.080	0.077	0.077	0.000	0.000	0.000	0.000
144	A	185	SER	0	0.015	0.016	41.026	0.003	0.003	0.000	0.000	0.000	0.000
145	A	186	LYS	1	0.897	0.945	43.069	0.046	0.046	0.000	0.000	0.000	0.000
146	A	187	ASP	-1	-0.969	-0.998	43.673	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	188	ALA	0	-0.009	0.019	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	189	ASN	0	0.003	-0.002	35.535	0.006	0.006	0.000	0.000	0.000	0.000
149	A	190	ILE	0	-0.031	-0.015	37.001	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	191	ARG	1	0.738	0.855	28.770	0.120	0.120	0.000	0.000	0.000	0.000
151	A	192	ILE	0	-0.045	-0.025	32.967	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	193	ILE	0	0.028	0.016	29.357	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.808	-0.909	27.880	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	195	PHE	0	0.043	0.008	28.948	0.007	0.007	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.027	0.020	27.339	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	197	LEU	0	-0.020	-0.011	24.248	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	198	SER	0	0.004	-0.006	27.111	0.001	0.001	0.000	0.000	0.000	0.000
158	A	199	THR	0	0.010	0.003	27.953	0.005	0.005	0.000	0.000	0.000	0.000
159	A	200	HIS	1	0.774	0.860	23.892	0.135	0.135	0.000	0.000	0.000	0.000
160	A	201	PHE	0	0.029	0.024	20.842	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.812	-0.894	26.616	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	203	ALA	0	-0.002	0.005	29.308	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	204	SER	0	-0.062	-0.077	30.944	0.004	0.004	0.000	0.000	0.000	0.000
164	A	205	LYS	1	0.977	0.975	32.389	0.076	0.076	0.000	0.000	0.000	0.000
165	A	206	LYS	1	0.919	0.972	30.917	0.116	0.116	0.000	0.000	0.000	0.000
166	A	207	MET	0	0.067	0.038	36.871	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.968	0.985	35.173	0.096	0.096	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.846	-0.890	33.608	-0.108	-0.108	0.000	0.000	0.000	0.000
169	A	210	LYS	1	0.786	0.872	35.716	0.065	0.065	0.000	0.000	0.000	0.000
170	A	211	ILE	0	0.067	0.060	38.250	0.004	0.004	0.000	0.000	0.000	0.000
171	A	212	GLY	0	0.005	0.000	40.100	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	213	THR	0	-0.064	-0.061	37.751	0.002	0.002	0.000	0.000	0.000	0.000
173	A	214	ALA	0	0.012	0.011	40.636	0.001	0.001	0.000	0.000	0.000	0.000
174	A	215	TYR	0	-0.015	-0.024	43.779	0.003	0.003	0.000	0.000	0.000	0.000
175	A	216	TYR	0	0.021	-0.001	41.319	0.002	0.002	0.000	0.000	0.000	0.000
176	A	217	ILE	0	-0.003	0.031	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	218	ALA	0	0.026	0.006	41.833	0.003	0.003	0.000	0.000	0.000	0.000
178	A	219	PRO	0	0.009	-0.005	43.491	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	220	GLU	-1	-0.720	-0.842	42.564	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	221	VAL	0	-0.043	-0.026	38.483	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	222	LEU	0	-0.067	-0.020	40.813	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	223	HIS	0	0.003	0.002	43.049	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	GLY	0	-0.020	0.005	40.141	0.002	0.002	0.000	0.000	0.000	0.000
184	A	225	THR	0	-0.051	-0.017	39.767	0.000	0.000	0.000	0.000	0.000	0.000
185	A	226	TYR	0	-0.020	-0.029	33.902	0.000	0.000	0.000	0.000	0.000	0.000
186	A	227	ASP	-1	-0.805	-0.896	37.699	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.847	-0.954	36.826	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	229	LYS	1	0.844	0.918	38.102	0.039	0.039	0.000	0.000	0.000	0.000
189	A	230	CYS	0	-0.069	-0.024	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	231	ASP	-1	-0.690	-0.828	36.239	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	232	VAL	0	-0.050	-0.012	39.655	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	233	TRP	0	0.062	0.040	43.032	0.002	0.002	0.000	0.000	0.000	0.000
193	A	234	SER	0	-0.019	-0.014	40.648	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	THR	0	-0.034	-0.046	41.331	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	236	GLY	0	0.014	0.007	43.313	0.001	0.001	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.034	-0.009	45.166	0.002	0.002	0.000	0.000	0.000	0.000
197	A	238	ILE	0	-0.017	-0.006	40.850	0.001	0.001	0.000	0.000	0.000	0.000
198	A	239	LEU	0	-0.005	0.001	45.453	0.001	0.001	0.000	0.000	0.000	0.000
199	A	240	TYR	0	0.002	-0.028	48.069	0.001	0.001	0.000	0.000	0.000	0.000
200	A	241	ILE	0	0.004	0.014	46.650	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.044	-0.013	45.413	0.001	0.001	0.000	0.000	0.000	0.000
202	A	243	LEU	0	-0.028	-0.016	49.634	0.001	0.001	0.000	0.000	0.000	0.000
203	A	244	SER	0	-0.024	-0.006	53.014	0.002	0.002	0.000	0.000	0.000	0.000
204	A	245	GLY	0	0.056	0.008	51.721	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	CYS	0	-0.063	-0.026	52.378	0.000	0.000	0.000	0.000	0.000	0.000
206	A	247	PRO	0	0.014	-0.002	49.097	0.000	0.000	0.000	0.000	0.000	0.000
207	A	248	PRO	0	0.001	0.023	49.539	0.002	0.002	0.000	0.000	0.000	0.000
208	A	249	PHE	0	-0.039	-0.020	48.903	0.002	0.002	0.000	0.000	0.000	0.000
209	A	250	ASN	0	0.062	0.015	50.099	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	GLY	0	-0.023	-0.031	52.117	0.002	0.002	0.000	0.000	0.000	0.000
211	A	252	ALA	0	0.036	0.030	51.845	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	253	ASN	0	0.073	0.044	49.307	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	254	GLU	-1	-0.730	-0.854	42.306	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	255	TYR	0	0.053	0.014	46.878	0.001	0.001	0.000	0.000	0.000	0.000
215	A	256	ASP	-1	-0.853	-0.927	48.781	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	257	ILE	0	-0.060	-0.009	47.376	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	LEU	0	0.040	0.003	43.930	0.001	0.001	0.000	0.000	0.000	0.000
218	A	259	LYS	1	0.876	0.945	48.032	0.039	0.039	0.000	0.000	0.000	0.000
219	A	260	LYS	1	0.847	0.924	51.482	0.040	0.040	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.005	0.013	46.188	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLU	-1	-0.798	-0.887	48.789	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	263	LYS	1	0.782	0.887	50.091	0.036	0.036	0.000	0.000	0.000	0.000
223	A	264	GLY	0	0.004	0.018	51.954	0.001	0.001	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.922	0.965	52.801	0.031	0.031	0.000	0.000	0.000	0.000
225	A	266	TYR	0	0.012	0.005	53.548	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	267	THR	0	0.000	-0.002	56.360	0.001	0.001	0.000	0.000	0.000	0.000
227	A	268	PHE	0	0.036	0.014	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	GLU	-1	-0.921	-0.960	59.714	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	270	LEU	0	-0.016	0.003	57.316	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	PRO	0	0.051	0.016	61.630	0.000	0.000	0.000	0.000	0.000	0.000
231	A	272	GLN	0	-0.013	-0.017	57.109	0.002	0.002	0.000	0.000	0.000	0.000
232	A	273	TRP	0	0.061	0.030	53.834	0.000	0.000	0.000	0.000	0.000	0.000
233	A	274	LYS	1	0.888	0.939	60.405	0.027	0.027	0.000	0.000	0.000	0.000
234	A	275	LYS	1	0.913	0.958	61.038	0.029	0.029	0.000	0.000	0.000	0.000
235	A	276	VAL	0	-0.002	0.029	56.322	0.000	0.000	0.000	0.000	0.000	0.000
236	A	277	SER	0	-0.026	-0.041	57.084	0.001	0.001	0.000	0.000	0.000	0.000
237	A	278	GLU	-1	-0.791	-0.899	58.646	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	279	SER	0	-0.008	-0.054	56.545	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	280	ALA	0	0.021	0.021	54.013	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	281	LYS	1	0.854	0.920	53.966	0.029	0.029	0.000	0.000	0.000	0.000
241	A	282	ASP	-1	-0.812	-0.875	55.898	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	283	LEU	0	0.004	0.013	48.750	0.000	0.000	0.000	0.000	0.000	0.000
243	A	284	ILE	0	0.015	-0.005	51.010	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	ARG	1	0.816	0.891	51.663	0.029	0.029	0.000	0.000	0.000	0.000
245	A	286	LYS	1	0.837	0.907	51.346	0.030	0.030	0.000	0.000	0.000	0.000
246	A	287	MET	0	-0.040	-0.015	45.391	0.000	0.000	0.000	0.000	0.000	0.000
247	A	288	LEU	0	-0.027	-0.006	47.606	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.021	-0.004	50.037	0.002	0.002	0.000	0.000	0.000	0.000
249	A	290	TYR	0	-0.028	-0.024	49.476	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	291	VAL	0	0.043	0.014	48.985	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	292	PRO	0	0.100	0.045	44.701	0.001	0.001	0.000	0.000	0.000	0.000
252	A	293	SER	0	-0.021	-0.006	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	294	MET	0	-0.015	-0.014	47.798	0.001	0.001	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.684	0.832	44.128	0.046	0.046	0.000	0.000	0.000	0.000
255	A	296	ILE	0	0.010	0.023	47.257	0.000	0.000	0.000	0.000	0.000	0.000
256	A	297	SER	0	0.024	-0.032	43.098	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	298	ALA	0	0.035	0.003	40.393	0.000	0.000	0.000	0.000	0.000	0.000
258	A	299	ARG	1	0.797	0.875	41.586	0.039	0.039	0.000	0.000	0.000	0.000
259	A	300	ASP	-1	-0.793	-0.873	43.133	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	301	ALA	0	-0.031	-0.006	45.073	0.001	0.001	0.000	0.000	0.000	0.000
261	A	302	LEU	0	-0.082	-0.049	41.083	0.000	0.000	0.000	0.000	0.000	0.000
262	A	303	ASP	-1	-0.806	-0.890	45.722	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	304	HIS	0	-0.005	0.020	48.723	0.001	0.001	0.000	0.000	0.000	0.000
264	A	305	GLU	-1	-0.802	-0.870	51.276	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	306	TRP	0	0.022	0.012	49.030	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	307	ILE	0	0.005	0.003	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	308	GLN	0	-0.047	-0.020	49.609	0.000	0.000	0.000	0.000	0.000	0.000
268	A	309	THR	0	-0.088	-0.058	51.289	0.001	0.001	0.000	0.000	0.000	0.000
269	A	310	TYR	0	0.003	-0.017	52.408	0.001	0.001	0.000	0.000	0.000	0.000
270	A	311	THR	0	-0.104	-0.072	47.295	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.924	1.000	49.105	0.030	0.030	0.000	0.000	0.000	0.000
272	A	313	GLU	-1	-0.909	-0.947	47.972	-0.038	-0.038	0.000	0.000	0.000	0.000
273	A	314	GLN	0	-0.028	-0.019	50.620	0.000	0.000	0.000	0.000	0.000	0.000
274	A	315	ILE	0	-0.030	-0.016	53.022	0.000	0.000	0.000	0.000	0.000	0.000
275	A	316	SER	0	0.024	0.011	55.930	0.001	0.001	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.040	-0.012	56.790	0.001	0.001	0.000	0.000	0.000	0.000
277	A	318	ASP	-1	-0.862	-0.926	59.246	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	319	VAL	0	-0.036	-0.028	55.743	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	320	PRO	0	0.015	0.013	58.521	0.000	0.000	0.000	0.000	0.000	0.000
280	A	321	SER	0	-0.049	-0.064	57.317	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	322	LEU	0	0.003	0.001	54.238	0.001	0.001	0.000	0.000	0.000	0.000
282	A	323	ASP	-1	-0.830	-0.899	56.298	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	324	ASN	0	-0.022	-0.024	57.449	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.064	0.042	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	326	ILE	0	0.031	0.019	51.992	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	327	LEU	0	-0.030	-0.011	53.085	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	328	ASN	0	-0.044	-0.018	54.533	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	329	ILE	0	0.021	0.002	48.185	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	330	ARG	1	0.860	0.930	49.607	0.044	0.044	0.000	0.000	0.000	0.000
290	A	331	GLN	0	0.058	0.043	50.456	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	332	PHE	0	-0.022	0.016	45.618	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	333	GLN	0	-0.010	-0.037	42.267	0.000	0.000	0.000	0.000	0.000	0.000
293	A	334	GLY	0	0.023	0.008	46.251	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	335	THR	0	0.005	-0.017	47.909	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	336	GLN	0	-0.038	-0.006	43.322	0.001	0.001	0.000	0.000	0.000	0.000
296	A	337	LYS	1	0.838	0.898	39.195	0.080	0.080	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.032	0.035	43.677	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	339	ALA	0	0.040	0.026	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	340	GLN	0	-0.073	-0.062	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	341	ALA	0	0.000	0.002	40.847	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	342	ALA	0	0.046	0.023	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	343	LEU	0	0.027	0.013	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	344	LEU	0	-0.087	-0.039	35.860	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	345	TYR	0	0.026	0.025	39.099	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	346	MET	0	0.046	0.031	41.516	0.000	0.000	0.000	0.000	0.000	0.000
306	A	347	GLY	0	-0.063	-0.039	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	348	SER	0	-0.076	-0.038	36.870	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	349	LYS	1	0.992	1.014	37.914	0.064	0.064	0.000	0.000	0.000	0.000
309	A	350	LEU	0	0.008	0.016	38.829	0.001	0.001	0.000	0.000	0.000	0.000
310	A	351	THR	0	-0.082	-0.055	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	352	SER	0	0.005	-0.005	35.353	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	353	GLN	0	-0.001	0.002	37.325	0.004	0.004	0.000	0.000	0.000	0.000
313	A	354	ASP	-1	-0.889	-0.946	34.322	-0.092	-0.092	0.000	0.000	0.000	0.000
314	A	355	GLU	-1	-0.757	-0.870	34.187	-0.098	-0.098	0.000	0.000	0.000	0.000
315	A	356	THR	0	0.048	0.044	36.689	0.001	0.001	0.000	0.000	0.000	0.000
316	A	357	LYS	1	0.940	0.970	40.039	0.058	0.058	0.000	0.000	0.000	0.000
317	A	358	GLU	-1	-0.893	-0.946	33.747	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	359	LEU	0	-0.018	-0.013	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	360	THR	0	0.021	-0.004	36.496	0.002	0.002	0.000	0.000	0.000	0.000
320	A	361	ALA	0	-0.032	-0.002	37.184	0.003	0.003	0.000	0.000	0.000	0.000
321	A	362	ILE	0	-0.054	-0.021	31.814	0.002	0.002	0.000	0.000	0.000	0.000
322	A	363	PHE	0	0.055	0.018	34.676	0.000	0.000	0.000	0.000	0.000	0.000
323	A	364	HIS	0	0.017	0.012	37.572	0.003	0.003	0.000	0.000	0.000	0.000
324	A	365	LYS	1	0.860	0.921	35.048	0.068	0.068	0.000	0.000	0.000	0.000
325	A	366	MET	0	-0.039	-0.006	32.405	0.000	0.000	0.000	0.000	0.000	0.000
326	A	367	ASP	-1	-0.750	-0.854	36.607	-0.044	-0.044	0.000	0.000	0.000	0.000
327	A	368	LYS	1	0.796	0.893	36.829	0.057	0.057	0.000	0.000	0.000	0.000
328	A	369	ASN	0	-0.167	-0.109	40.746	0.004	0.004	0.000	0.000	0.000	0.000
329	A	370	GLY	0	-0.024	0.003	43.541	0.002	0.002	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.826	-0.904	45.063	-0.039	-0.039	0.000	0.000	0.000	0.000
331	A	372	GLY	0	-0.022	-0.002	45.071	0.001	0.001	0.000	0.000	0.000	0.000
332	A	373	GLN	0	-0.076	-0.052	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.018	-0.010	37.197	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	375	ASP	-1	-0.752	-0.865	36.571	-0.062	-0.062	0.000	0.000	0.000	0.000
335	A	376	ARG	1	0.772	0.852	32.379	0.079	0.079	0.000	0.000	0.000	0.000
336	A	377	ALA	0	-0.066	-0.039	32.408	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	378	GLU	-1	-0.819	-0.925	32.144	-0.067	-0.067	0.000	0.000	0.000	0.000
338	A	379	LEU	0	0.038	0.023	33.427	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	380	ILE	0	-0.031	-0.027	29.315	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	381	GLU	-1	-0.976	-0.984	28.058	-0.106	-0.106	0.000	0.000	0.000	0.000
341	A	382	GLY	0	0.056	0.012	29.270	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	383	TYR	0	0.002	-0.005	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	384	LYS	1	0.876	0.943	25.484	0.128	0.128	0.000	0.000	0.000	0.000
344	A	385	GLU	-1	-0.756	-0.841	26.744	-0.133	-0.133	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.019	0.000	28.060	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	387	MET	0	-0.043	-0.025	26.675	0.000	0.000	0.000	0.000	0.000	0.000
347	A	388	LYS	1	0.723	0.852	23.317	0.122	0.122	0.000	0.000	0.000	0.000
348	A	389	MET	0	-0.108	-0.047	24.560	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	390	LYS	1	0.784	0.922	27.281	0.115	0.115	0.000	0.000	0.000	0.000
350	A	391	GLY	0	0.017	-0.002	27.767	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	392	GLN	0	-0.030	-0.040	23.724	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	393	ASP	-1	-0.936	-0.931	23.369	-0.206	-0.206	0.000	0.000	0.000	0.000
353	A	394	ALA	0	0.086	0.064	24.110	0.015	0.015	0.000	0.000	0.000	0.000
354	A	395	SER	0	-0.055	-0.039	24.317	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	396	MET	0	-0.014	-0.014	19.059	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	397	LEU	0	-0.090	-0.047	22.011	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	398	ASP	-1	-0.804	-0.907	24.396	-0.147	-0.147	0.000	0.000	0.000	0.000
358	A	399	ALA	0	0.007	-0.004	22.529	0.011	0.011	0.000	0.000	0.000	0.000
359	A	400	SER	0	-0.054	-0.042	22.415	0.005	0.005	0.000	0.000	0.000	0.000
360	A	401	ALA	0	-0.017	-0.006	25.015	0.010	0.010	0.000	0.000	0.000	0.000
361	A	402	VAL	0	0.002	0.020	28.127	0.010	0.010	0.000	0.000	0.000	0.000
362	A	403	GLU	-1	-0.819	-0.906	28.885	-0.100	-0.100	0.000	0.000	0.000	0.000
363	A	404	HIS	0	0.025	0.003	30.891	0.010	0.010	0.000	0.000	0.000	0.000
364	A	405	GLU	-1	-0.839	-0.903	32.427	-0.084	-0.084	0.000	0.000	0.000	0.000
365	A	406	VAL	0	-0.023	-0.012	33.130	0.005	0.005	0.000	0.000	0.000	0.000
366	A	407	ASP	-1	-0.827	-0.890	34.831	-0.075	-0.075	0.000	0.000	0.000	0.000
367	A	408	GLN	0	-0.025	-0.011	36.835	0.006	0.006	0.000	0.000	0.000	0.000
368	A	409	VAL	0	-0.021	0.001	38.407	0.003	0.003	0.000	0.000	0.000	0.000
369	A	410	LEU	0	-0.007	-0.033	37.698	0.003	0.003	0.000	0.000	0.000	0.000
370	A	411	ASP	-1	-0.972	-0.969	41.150	-0.053	-0.053	0.000	0.000	0.000	0.000
371	A	412	ALA	0	-0.003	-0.009	43.184	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	VAL	0	-0.041	-0.029	42.931	0.002	0.002	0.000	0.000	0.000	0.000
373	A	414	ASP	-1	-0.815	-0.899	44.106	-0.045	-0.045	0.000	0.000	0.000	0.000
374	A	415	PHE	0	-0.040	0.007	45.413	0.000	0.000	0.000	0.000	0.000	0.000
375	A	416	ASP	-1	-0.947	-0.967	46.870	-0.037	-0.037	0.000	0.000	0.000	0.000
376	A	417	LYS	1	0.806	0.893	40.622	0.055	0.055	0.000	0.000	0.000	0.000
377	A	418	ASN	0	0.000	0.001	44.679	0.002	0.002	0.000	0.000	0.000	0.000
378	A	419	GLY	0	-0.043	-0.027	41.951	0.000	0.000	0.000	0.000	0.000	0.000
379	A	420	TYR	0	-0.131	-0.061	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	421	ILE	0	0.001	0.001	40.378	0.001	0.001	0.000	0.000	0.000	0.000
381	A	422	GLU	-1	-0.858	-0.919	43.106	-0.042	-0.042	0.000	0.000	0.000	0.000
382	A	423	TYR	0	-0.014	-0.018	40.230	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	424	SER	0	0.028	0.020	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	425	GLU	-1	-0.845	-0.904	44.355	-0.047	-0.047	0.000	0.000	0.000	0.000
385	A	426	PHE	0	0.026	0.015	36.471	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	427	VAL	0	-0.023	-0.021	39.164	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	428	THR	0	-0.081	-0.067	41.156	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	429	VAL	0	0.061	0.029	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	430	ALA	0	-0.041	-0.018	37.828	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	431	MET	0	-0.052	-0.046	36.351	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	432	ASP	-1	-0.866	-0.924	40.658	-0.056	-0.056	0.000	0.000	0.000	0.000
392	A	433	ARG	1	0.810	0.883	37.837	0.078	0.078	0.000	0.000	0.000	0.000
393	A	434	LYS	1	0.822	0.900	34.104	0.097	0.097	0.000	0.000	0.000	0.000
394	A	435	THR	0	-0.018	-0.017	39.448	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	LEU	0	0.017	0.020	42.482	0.000	0.000	0.000	0.000	0.000	0.000
396	A	437	LEU	0	0.024	0.005	37.971	0.000	0.000	0.000	0.000	0.000	0.000
397	A	438	SER	0	-0.058	-0.045	39.779	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	439	ARG	1	0.817	0.897	41.261	0.051	0.051	0.000	0.000	0.000	0.000
399	A	440	GLU	-1	-0.784	-0.876	43.204	-0.068	-0.068	0.000	0.000	0.000	0.000
400	A	441	ARG	1	0.858	0.925	36.658	0.090	0.090	0.000	0.000	0.000	0.000
401	A	442	LEU	0	-0.023	0.004	42.493	0.000	0.000	0.000	0.000	0.000	0.000
402	A	443	GLU	-1	-0.812	-0.892	44.921	-0.050	-0.050	0.000	0.000	0.000	0.000
403	A	444	ARG	1	0.804	0.890	41.084	0.073	0.073	0.000	0.000	0.000	0.000
404	A	445	ALA	0	0.005	-0.006	44.419	0.001	0.001	0.000	0.000	0.000	0.000
405	A	446	PHE	0	0.016	0.004	46.460	0.001	0.001	0.000	0.000	0.000	0.000
406	A	447	ARG	1	0.885	0.918	49.852	0.049	0.049	0.000	0.000	0.000	0.000
407	A	448	MET	0	-0.076	-0.030	45.694	0.000	0.000	0.000	0.000	0.000	0.000
408	A	449	PHE	0	-0.041	-0.021	50.102	0.001	0.001	0.000	0.000	0.000	0.000
409	A	450	ASP	-1	-0.786	-0.862	51.543	-0.040	-0.040	0.000	0.000	0.000	0.000
410	A	451	SER	0	-0.055	-0.028	54.279	0.001	0.001	0.000	0.000	0.000	0.000
411	A	452	ASP	-1	-0.959	-0.990	55.531	-0.037	-0.037	0.000	0.000	0.000	0.000
412	A	453	ASN	0	-0.123	-0.067	56.320	0.001	0.001	0.000	0.000	0.000	0.000
413	A	454	SER	0	0.020	0.023	58.529	0.001	0.001	0.000	0.000	0.000	0.000
414	A	455	GLY	0	-0.042	-0.030	57.555	0.001	0.001	0.000	0.000	0.000	0.000
415	A	456	LYS	1	0.785	0.867	57.846	0.033	0.033	0.000	0.000	0.000	0.000
416	A	457	ILE	0	-0.015	0.013	53.295	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	458	SER	0	0.032	-0.025	57.508	0.001	0.001	0.000	0.000	0.000	0.000
418	A	459	SER	0	0.049	0.001	58.109	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	SER	0	-0.029	-0.009	58.261	0.000	0.000	0.000	0.000	0.000	0.000
420	A	461	GLU	-1	-0.800	-0.863	55.501	-0.041	-0.041	0.000	0.000	0.000	0.000
421	A	462	LEU	0	0.014	0.016	53.867	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	463	ALA	0	-0.031	-0.018	53.543	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	464	THR	0	-0.059	-0.032	52.235	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	465	ILE	0	0.007	0.007	48.757	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	466	PHE	0	0.015	-0.012	48.958	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	467	GLY	0	0.016	0.027	49.436	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	468	VAL	0	-0.050	-0.033	45.590	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	469	SER	0	-0.075	-0.056	44.888	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	470	ASP	-1	-0.987	-0.992	45.247	-0.055	-0.055	0.000	0.000	0.000	0.000
430	A	471	VAL	0	-0.021	0.001	46.994	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	472	ASP	-1	-0.765	-0.879	48.990	-0.039	-0.039	0.000	0.000	0.000	0.000
432	A	473	SER	0	-0.002	0.005	52.017	0.000	0.000	0.000	0.000	0.000	0.000
433	A	474	GLU	-1	-0.938	-0.973	55.284	-0.033	-0.033	0.000	0.000	0.000	0.000
434	A	475	THR	0	-0.028	-0.038	51.407	0.000	0.000	0.000	0.000	0.000	0.000
435	A	476	TRP	0	0.042	0.021	52.553	0.001	0.001	0.000	0.000	0.000	0.000
436	A	477	LYS	1	0.828	0.918	54.261	0.037	0.037	0.000	0.000	0.000	0.000
437	A	478	ASN	0	-0.008	0.005	56.969	0.002	0.002	0.000	0.000	0.000	0.000
438	A	479	VAL	0	-0.002	0.008	52.703	0.001	0.001	0.000	0.000	0.000	0.000
439	A	480	LEU	0	0.007	-0.006	56.015	0.000	0.000	0.000	0.000	0.000	0.000
440	A	481	ALA	0	0.015	0.011	58.030	0.001	0.001	0.000	0.000	0.000	0.000
441	A	482	GLU	-1	-0.926	-0.962	56.440	-0.037	-0.037	0.000	0.000	0.000	0.000
442	A	483	VAL	0	-0.062	-0.043	55.342	0.000	0.000	0.000	0.000	0.000	0.000
443	A	484	ASP	-1	-0.814	-0.909	58.498	-0.032	-0.032	0.000	0.000	0.000	0.000
444	A	485	LYS	1	0.829	0.927	61.806	0.032	0.032	0.000	0.000	0.000	0.000
445	A	486	ASN	0	-0.078	-0.031	64.810	0.001	0.001	0.000	0.000	0.000	0.000
446	A	487	ASN	0	0.028	0.030	62.178	0.000	0.000	0.000	0.000	0.000	0.000
447	A	488	ASP	-1	-0.921	-0.970	64.143	-0.027	-0.027	0.000	0.000	0.000	0.000
448	A	489	GLY	0	-0.061	-0.028	63.185	0.000	0.000	0.000	0.000	0.000	0.000
449	A	490	GLU	-1	-0.909	-0.962	60.418	-0.034	-0.034	0.000	0.000	0.000	0.000
450	A	491	VAL	0	-0.002	0.012	55.718	0.000	0.000	0.000	0.000	0.000	0.000
451	A	492	ASP	-1	-0.781	-0.908	57.321	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	493	PHE	0	-0.078	-0.030	48.171	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	494	ASP	-1	-0.786	-0.880	52.811	-0.047	-0.047	0.000	0.000	0.000	0.000
454	A	495	GLU	-1	-0.823	-0.896	53.877	-0.038	-0.038	0.000	0.000	0.000	0.000
455	A	496	PHE	0	0.022	-0.003	48.551	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	497	GLN	0	0.001	-0.005	48.174	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	498	GLN	0	-0.020	-0.026	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	499	MET	0	-0.038	-0.010	51.801	0.000	0.000	0.000	0.000	0.000	0.000
459	A	500	LEU	0	-0.026	-0.016	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	501	LEU	0	-0.036	-0.012	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	502	LYS	1	0.863	0.919	48.151	0.040	0.040	0.000	0.000	0.000	0.000
462	A	503	LEU	0	-0.046	-0.013	48.139	0.000	0.000	0.000	0.000	0.000	0.000
463	A	504	CYS	0	-0.084	-0.035	43.644	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	505	GLY	0	-0.008	0.009	45.108	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	506	ASN	0	-0.036	-0.017	44.086	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)