FMO DATABASE

FMODB ID: 94Y42

Calculation Name: 5J5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J5U

Chain ID: A

ChEMBL ID:

UniProt ID: A5FB55

Base Structure: X-ray

Registration Date: 2023-06-21

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	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8786740.642648
FMO2-HF: Nuclear repulsion	8610789.362793
FMO2-HF: Total energy	-175951.279855
FMO2-MP2: Total energy	-176466.790192

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:36:ASN)

Summations of interaction energy for fragment #1(A:36:ASN)

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.
-3.422	1.241	0.471	-2.015	-3.121	-0.006

Interaction energy analysis for fragmet #1(A:36:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.007

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	38	ALA	0	0.058	0.034	3.846	-1.328	0.314	-0.006	-0.653	-0.984	0.002
4	A	39	GLY	0	0.025	0.011	3.491	-1.293	-0.861	0.011	-0.092	-0.351	0.000
5	A	40	GLN	0	-0.013	-0.025	2.824	-2.906	-0.600	0.468	-1.253	-1.521	-0.008
6	A	41	LEU	0	-0.005	0.010	5.306	0.765	0.872	-0.001	-0.005	-0.101	0.000
7	A	42	THR	0	-0.013	-0.034	7.533	0.292	0.292	0.000	0.000	0.000	0.000
8	A	43	PHE	0	-0.040	-0.012	7.869	0.193	0.193	0.000	0.000	0.000	0.000
9	A	44	THR	0	0.009	-0.008	9.024	0.277	0.277	0.000	0.000	0.000	0.000
10	A	45	GLN	0	0.004	-0.004	11.431	0.165	0.165	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.025	-0.010	11.781	0.117	0.117	0.000	0.000	0.000	0.000
12	A	47	CYS	0	-0.064	-0.031	12.730	0.076	0.076	0.000	0.000	0.000	0.000
13	A	48	MET	0	-0.026	-0.005	15.386	0.078	0.078	0.000	0.000	0.000	0.000
14	A	49	SER	0	-0.035	-0.025	17.721	0.053	0.053	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.013	0.017	18.208	0.046	0.046	0.000	0.000	0.000	0.000
16	A	51	ASP	-1	-0.821	-0.900	18.293	-0.580	-0.580	0.000	0.000	0.000	0.000
17	A	52	GLY	0	0.030	-0.008	19.988	0.038	0.038	0.000	0.000	0.000	0.000
18	A	53	TYR	0	-0.101	-0.052	22.370	0.028	0.028	0.000	0.000	0.000	0.000
19	A	54	TYR	0	0.018	-0.024	18.380	0.062	0.062	0.000	0.000	0.000	0.000
20	A	55	GLN	0	0.022	0.031	21.873	0.061	0.061	0.000	0.000	0.000	0.000
21	A	56	HIS	0	-0.024	-0.014	25.509	0.011	0.011	0.000	0.000	0.000	0.000
22	A	57	ARG	1	0.809	0.902	26.953	0.314	0.314	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.020	-0.003	26.264	0.008	0.008	0.000	0.000	0.000	0.000
24	A	59	ASN	0	-0.069	-0.025	26.524	0.038	0.038	0.000	0.000	0.000	0.000
25	A	60	LEU	0	-0.001	0.000	28.834	0.016	0.016	0.000	0.000	0.000	0.000
26	A	61	ILE	0	0.020	0.010	31.519	0.014	0.014	0.000	0.000	0.000	0.000
27	A	62	TYR	0	-0.018	-0.030	31.631	0.009	0.009	0.000	0.000	0.000	0.000
28	A	63	SER	0	-0.049	-0.026	30.220	0.012	0.012	0.000	0.000	0.000	0.000
29	A	64	GLY	0	-0.005	-0.012	32.755	0.012	0.012	0.000	0.000	0.000	0.000
30	A	65	GLY	0	0.019	0.010	34.472	0.011	0.011	0.000	0.000	0.000	0.000
31	A	66	PHE	0	-0.013	-0.018	34.177	0.008	0.008	0.000	0.000	0.000	0.000
32	A	67	VAL	0	-0.023	-0.005	35.337	0.008	0.008	0.000	0.000	0.000	0.000
33	A	68	GLN	0	0.050	0.012	38.194	0.008	0.008	0.000	0.000	0.000	0.000
34	A	69	HIS	1	0.801	0.922	33.787	0.159	0.159	0.000	0.000	0.000	0.000
35	A	70	TYR	0	-0.012	-0.019	32.017	0.004	0.004	0.000	0.000	0.000	0.000
36	A	71	SER	0	-0.007	0.003	38.764	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	72	GLY	0	0.019	0.016	41.393	0.001	0.001	0.000	0.000	0.000	0.000
38	A	73	SER	0	0.021	0.004	37.468	0.005	0.005	0.000	0.000	0.000	0.000
39	A	74	TRP	0	0.039	0.021	38.867	0.005	0.005	0.000	0.000	0.000	0.000
40	A	75	ALA	0	0.064	0.033	35.256	0.002	0.002	0.000	0.000	0.000	0.000
41	A	76	VAL	0	0.030	0.010	35.010	0.000	0.000	0.000	0.000	0.000	0.000
42	A	77	THR	0	-0.020	-0.024	37.358	0.004	0.004	0.000	0.000	0.000	0.000
43	A	78	GLU	-1	-0.764	-0.867	40.342	-0.116	-0.116	0.000	0.000	0.000	0.000
44	A	79	TYR	0	-0.042	-0.025	36.746	0.001	0.001	0.000	0.000	0.000	0.000
45	A	80	GLY	0	0.033	0.003	37.038	0.001	0.001	0.000	0.000	0.000	0.000
46	A	81	SER	0	-0.061	-0.030	37.609	0.007	0.007	0.000	0.000	0.000	0.000
47	A	82	LYS	1	0.811	0.904	40.931	0.118	0.118	0.000	0.000	0.000	0.000
48	A	83	PHE	0	-0.029	0.011	39.739	0.005	0.005	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.789	0.883	39.631	0.123	0.123	0.000	0.000	0.000	0.000
50	A	85	LYS	1	0.856	0.954	36.947	0.126	0.126	0.000	0.000	0.000	0.000
51	A	86	VAL	0	0.032	0.026	33.263	0.003	0.003	0.000	0.000	0.000	0.000
52	A	87	ASP	-1	-0.794	-0.876	32.135	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.771	-0.835	28.221	-0.292	-0.292	0.000	0.000	0.000	0.000
54	A	89	TYR	0	-0.008	-0.016	28.492	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	90	ALA	0	0.023	0.020	29.351	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	91	THR	0	-0.021	-0.009	26.949	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	92	ALA	0	0.008	0.012	24.888	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	93	LEU	0	0.007	0.006	21.842	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	94	TRP	0	0.040	0.018	21.488	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	95	ARG	1	0.914	0.955	20.868	0.411	0.411	0.000	0.000	0.000	0.000
61	A	96	ASN	0	-0.037	-0.038	18.716	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	97	VAL	0	0.015	0.017	16.936	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	98	TYR	0	-0.031	-0.046	15.954	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	99	ALA	0	-0.039	0.003	15.564	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	100	ASN	0	-0.032	-0.024	12.889	-0.171	-0.171	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.746	-0.851	11.462	-0.895	-0.895	0.000	0.000	0.000	0.000
67	A	102	LEU	0	0.034	0.018	11.622	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.952	0.961	9.491	1.253	1.253	0.000	0.000	0.000	0.000
69	A	104	ASN	0	-0.025	-0.001	6.590	-0.689	-0.689	0.000	0.000	0.000	0.000
70	A	105	VAL	0	0.032	0.020	7.295	-0.245	-0.245	0.000	0.000	0.000	0.000
71	A	106	VAL	0	0.023	0.012	9.819	0.129	0.129	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.865	-0.927	5.620	-0.588	-0.588	0.000	0.000	0.000	0.000
73	A	108	ILE	0	-0.059	-0.021	5.658	0.254	0.254	0.000	0.000	0.000	0.000
74	A	109	ILE	0	-0.007	0.008	6.754	0.444	0.444	0.000	0.000	0.000	0.000
75	A	110	LYS	1	0.868	0.930	8.026	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	111	ASN	0	-0.039	-0.030	3.920	0.558	0.734	-0.001	-0.012	-0.164	0.000
77	A	112	THR	0	-0.043	-0.032	6.851	0.283	0.283	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.014	0.001	9.097	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	114	ASN	0	-0.035	-0.026	12.288	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	115	ASP	-1	-0.832	-0.899	10.404	0.880	0.880	0.000	0.000	0.000	0.000
81	A	116	PRO	0	0.018	0.004	13.086	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	117	ALA	0	-0.035	-0.015	12.515	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	118	ALA	0	0.012	-0.003	9.374	0.039	0.039	0.000	0.000	0.000	0.000
84	A	119	SER	0	0.046	0.037	11.206	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	120	ASN	0	0.002	-0.021	14.115	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	121	MET	0	-0.024	0.002	6.973	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	122	ASN	0	-0.007	0.003	11.191	-0.167	-0.167	0.000	0.000	0.000	0.000
88	A	123	ALA	0	0.025	0.013	12.131	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	124	VAL	0	0.013	0.010	12.382	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	125	ALA	0	-0.011	-0.003	10.171	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	126	LYS	1	0.899	0.937	12.154	0.029	0.029	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.018	-0.003	15.184	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	128	MET	0	-0.026	-0.015	12.822	0.011	0.011	0.000	0.000	0.000	0.000
94	A	129	LYS	1	0.836	0.923	14.171	0.282	0.282	0.000	0.000	0.000	0.000
95	A	130	VAL	0	-0.005	0.011	15.623	0.015	0.015	0.000	0.000	0.000	0.000
96	A	131	MET	0	-0.006	-0.002	18.134	0.007	0.007	0.000	0.000	0.000	0.000
97	A	132	VAL	0	-0.026	-0.018	14.359	0.003	0.003	0.000	0.000	0.000	0.000
98	A	133	ALA	0	0.020	0.004	17.820	0.017	0.017	0.000	0.000	0.000	0.000
99	A	134	GLN	0	-0.053	-0.050	20.038	0.018	0.018	0.000	0.000	0.000	0.000
100	A	135	ARG	1	0.814	0.891	18.226	0.479	0.479	0.000	0.000	0.000	0.000
101	A	136	LEU	0	0.015	0.014	20.304	0.019	0.019	0.000	0.000	0.000	0.000
102	A	137	THR	0	0.017	0.004	23.551	0.026	0.026	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.737	-0.813	26.014	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	139	ILE	0	-0.020	0.008	26.830	0.016	0.016	0.000	0.000	0.000	0.000
105	A	140	TYR	0	-0.039	-0.056	24.959	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.037	0.017	28.825	0.014	0.014	0.000	0.000	0.000	0.000
107	A	142	ASP	-1	-0.787	-0.853	27.948	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.035	0.020	23.408	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	144	PRO	0	0.012	0.027	21.649	0.009	0.009	0.000	0.000	0.000	0.000
110	A	145	TYR	0	0.000	-0.001	18.419	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	146	SER	0	-0.030	-0.041	19.032	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	147	GLU	-1	-0.865	-0.931	19.442	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	148	ALA	0	-0.024	-0.010	18.149	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	149	GLY	0	0.001	0.000	12.717	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	157	VAL	0	-0.008	-0.024	21.150	0.005	0.005	0.000	0.000	0.000	0.000
116	A	158	THR	0	-0.032	-0.009	22.481	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	159	PRO	0	-0.020	0.018	21.232	0.018	0.018	0.000	0.000	0.000	0.000
118	A	160	LYS	1	0.890	0.930	23.577	0.102	0.102	0.000	0.000	0.000	0.000
119	A	161	TYR	0	-0.024	-0.053	24.845	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	162	ASP	-1	-0.788	-0.852	23.761	-0.134	-0.134	0.000	0.000	0.000	0.000
121	A	163	LYS	1	0.879	0.917	27.016	0.072	0.072	0.000	0.000	0.000	0.000
122	A	164	GLN	0	0.039	-0.006	28.380	0.012	0.012	0.000	0.000	0.000	0.000
123	A	165	GLN	0	0.019	0.023	28.955	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	166	ASP	-1	-0.843	-0.925	28.467	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	167	ILE	0	-0.044	-0.007	23.543	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	TYR	0	-0.001	-0.039	25.071	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	169	ASN	0	-0.010	-0.002	27.267	0.005	0.005	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.044	-0.009	22.332	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	PHE	0	-0.008	-0.014	21.245	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	172	PHE	0	0.012	0.007	23.679	0.001	0.001	0.000	0.000	0.000	0.000
131	A	173	LYS	1	0.838	0.912	22.653	0.026	0.026	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.793	-0.894	19.034	-0.152	-0.152	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.041	-0.004	20.871	0.003	0.003	0.000	0.000	0.000	0.000
134	A	176	ASP	-1	-0.860	-0.899	22.706	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	177	GLU	-1	-0.808	-0.905	21.703	0.004	0.004	0.000	0.000	0.000	0.000
136	A	178	SER	0	-0.017	-0.038	18.602	0.017	0.017	0.000	0.000	0.000	0.000
137	A	179	PHE	0	0.006	0.015	20.166	0.013	0.013	0.000	0.000	0.000	0.000
138	A	180	THR	0	-0.013	-0.008	22.984	0.017	0.017	0.000	0.000	0.000	0.000
139	A	181	GLN	0	-0.053	-0.007	15.749	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	182	LEU	0	-0.039	-0.005	16.921	0.031	0.031	0.000	0.000	0.000	0.000
141	A	183	ASN	0	0.023	0.005	18.935	0.013	0.013	0.000	0.000	0.000	0.000
142	A	184	ALA	0	0.045	0.017	19.236	0.017	0.017	0.000	0.000	0.000	0.000
143	A	185	SER	0	-0.025	-0.015	19.594	0.023	0.023	0.000	0.000	0.000	0.000
144	A	186	GLY	0	-0.011	0.002	16.617	0.027	0.027	0.000	0.000	0.000	0.000
145	A	187	GLY	0	0.064	0.040	13.332	0.027	0.027	0.000	0.000	0.000	0.000
146	A	188	SER	0	-0.070	-0.033	11.966	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	189	VAL	0	0.047	0.026	10.999	0.070	0.070	0.000	0.000	0.000	0.000
148	A	190	LYS	1	0.933	0.956	7.863	-0.509	-0.509	0.000	0.000	0.000	0.000
149	A	191	GLY	0	0.062	0.021	8.426	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	192	ASP	-1	-0.718	-0.836	9.434	-0.472	-0.472	0.000	0.000	0.000	0.000
151	A	193	LEU	0	-0.009	-0.025	12.619	0.071	0.071	0.000	0.000	0.000	0.000
152	A	194	PHE	0	-0.021	-0.005	14.930	0.011	0.011	0.000	0.000	0.000	0.000
153	A	195	TYR	0	0.011	-0.036	16.762	0.021	0.021	0.000	0.000	0.000	0.000
154	A	196	ASN	0	-0.061	-0.015	15.488	0.038	0.038	0.000	0.000	0.000	0.000
155	A	197	GLY	0	-0.024	-0.027	14.972	0.056	0.056	0.000	0.000	0.000	0.000
156	A	198	ASP	-1	-0.830	-0.881	15.553	0.033	0.033	0.000	0.000	0.000	0.000
157	A	199	ILE	0	0.020	-0.012	16.800	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	200	SER	0	-0.061	-0.050	19.236	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	201	LYS	1	0.879	0.927	21.286	0.056	0.056	0.000	0.000	0.000	0.000
160	A	202	TRP	0	-0.059	-0.039	15.068	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	203	LYS	1	0.819	0.909	20.053	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	204	LYS	1	0.855	0.914	22.929	0.033	0.033	0.000	0.000	0.000	0.000
163	A	205	LEU	0	-0.029	0.000	19.268	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	206	ALA	0	-0.008	-0.009	21.395	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	207	ASN	0	0.001	-0.023	22.937	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	208	THR	0	-0.002	-0.012	26.231	0.007	0.007	0.000	0.000	0.000	0.000
167	A	209	MET	0	-0.016	-0.003	22.266	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	210	ARG	1	0.770	0.872	25.641	0.058	0.058	0.000	0.000	0.000	0.000
169	A	211	LEU	0	0.042	0.015	27.443	0.004	0.004	0.000	0.000	0.000	0.000
170	A	212	ARG	1	0.810	0.886	25.130	0.208	0.208	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.028	-0.016	24.688	0.000	0.000	0.000	0.000	0.000	0.000
172	A	214	ALA	0	-0.021	-0.015	29.262	0.006	0.006	0.000	0.000	0.000	0.000
173	A	215	MET	0	-0.027	-0.015	32.361	0.008	0.008	0.000	0.000	0.000	0.000
174	A	216	ARG	1	0.771	0.866	28.365	0.173	0.173	0.000	0.000	0.000	0.000
175	A	217	ILE	0	-0.003	-0.009	32.035	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	SER	0	-0.038	-0.058	34.768	0.005	0.005	0.000	0.000	0.000	0.000
177	A	219	GLU	-1	-0.736	-0.834	38.012	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	220	VAL	0	0.010	0.035	35.501	0.004	0.004	0.000	0.000	0.000	0.000
179	A	221	SER	0	-0.075	-0.048	36.076	0.005	0.005	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.077	0.038	37.556	0.000	0.000	0.000	0.000	0.000	0.000
181	A	223	ALA	0	0.024	0.021	39.648	0.001	0.001	0.000	0.000	0.000	0.000
182	A	224	GLU	-1	-0.768	-0.862	32.915	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.016	0.001	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	226	GLU	-1	-0.826	-0.905	35.641	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	227	LYS	1	0.810	0.883	33.498	0.041	0.041	0.000	0.000	0.000	0.000
186	A	228	GLN	0	0.016	-0.005	30.301	0.003	0.003	0.000	0.000	0.000	0.000
187	A	229	ALA	0	0.003	0.005	32.246	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	230	LYS	1	0.876	0.935	34.197	0.030	0.030	0.000	0.000	0.000	0.000
189	A	231	ALA	0	-0.004	-0.003	31.620	0.003	0.003	0.000	0.000	0.000	0.000
190	A	232	ALA	0	-0.014	-0.004	30.092	0.003	0.003	0.000	0.000	0.000	0.000
191	A	233	PHE	0	-0.017	-0.024	31.067	0.002	0.002	0.000	0.000	0.000	0.000
192	A	234	GLN	0	-0.058	-0.028	33.821	0.003	0.003	0.000	0.000	0.000	0.000
193	A	235	ASN	0	-0.041	-0.009	27.879	0.011	0.011	0.000	0.000	0.000	0.000
194	A	236	GLY	0	0.030	0.030	29.674	0.005	0.005	0.000	0.000	0.000	0.000
195	A	237	VAL	0	-0.043	-0.019	28.529	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	238	PHE	0	-0.005	-0.014	24.004	0.006	0.006	0.000	0.000	0.000	0.000
197	A	239	GLU	-1	-0.858	-0.924	29.243	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	240	SER	0	-0.017	-0.046	30.646	0.003	0.003	0.000	0.000	0.000	0.000
199	A	241	ASN	0	0.040	-0.016	30.021	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.879	-0.898	28.376	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	243	ASP	-1	-0.786	-0.870	25.666	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	244	ASN	0	0.000	0.029	24.821	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	245	CYS	0	-0.016	0.020	19.896	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.037	0.008	21.600	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	247	MET	0	-0.022	0.008	14.899	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	248	HIS	0	0.037	0.012	19.768	0.009	0.009	0.000	0.000	0.000	0.000
207	A	249	HIS	0	0.016	0.014	18.856	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	250	LEU	0	0.004	0.002	19.258	0.031	0.031	0.000	0.000	0.000	0.000
209	A	263	PHE	0	0.013	0.009	14.606	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	264	ARG	1	0.973	0.968	11.978	0.707	0.707	0.000	0.000	0.000	0.000
211	A	265	GLY	0	-0.027	-0.006	18.030	0.047	0.047	0.000	0.000	0.000	0.000
212	A	266	ASN	0	0.005	-0.002	21.164	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	267	GLY	0	0.061	0.009	22.306	0.011	0.011	0.000	0.000	0.000	0.000
214	A	268	LEU	0	-0.003	-0.001	23.542	0.015	0.015	0.000	0.000	0.000	0.000
215	A	269	SER	0	-0.036	-0.027	26.590	0.017	0.017	0.000	0.000	0.000	0.000
216	A	270	TYR	0	-0.013	0.005	25.418	0.003	0.003	0.000	0.000	0.000	0.000
217	A	271	GLY	0	0.036	0.015	27.388	0.010	0.010	0.000	0.000	0.000	0.000
218	A	272	PHE	0	0.011	-0.006	29.637	0.013	0.013	0.000	0.000	0.000	0.000
219	A	273	ILE	0	-0.095	-0.042	29.017	0.013	0.013	0.000	0.000	0.000	0.000
220	A	274	SER	0	-0.034	-0.023	29.829	0.005	0.005	0.000	0.000	0.000	0.000
221	A	275	ASP	-1	-0.846	-0.910	32.538	-0.184	-0.184	0.000	0.000	0.000	0.000
222	A	276	GLU	-1	-0.962	-0.981	35.211	-0.142	-0.142	0.000	0.000	0.000	0.000
223	A	277	HIS	0	-0.053	-0.020	33.880	0.015	0.015	0.000	0.000	0.000	0.000
224	A	278	GLY	0	0.020	0.011	37.397	0.010	0.010	0.000	0.000	0.000	0.000
225	A	279	ASP	-1	-0.837	-0.910	35.329	-0.169	-0.169	0.000	0.000	0.000	0.000
226	A	280	HIS	0	-0.037	-0.018	38.488	0.000	0.000	0.000	0.000	0.000	0.000
227	A	281	PHE	0	0.030	0.003	36.186	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	282	SER	0	0.002	-0.022	40.628	0.007	0.007	0.000	0.000	0.000	0.000
229	A	283	SER	0	0.013	-0.014	42.869	0.001	0.001	0.000	0.000	0.000	0.000
230	A	284	LEU	0	0.029	0.035	43.241	0.003	0.003	0.000	0.000	0.000	0.000
231	A	285	LEU	0	-0.019	-0.004	38.954	0.003	0.003	0.000	0.000	0.000	0.000
232	A	286	ILE	0	-0.033	-0.015	42.581	0.003	0.003	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.787	-0.893	45.139	-0.076	-0.076	0.000	0.000	0.000	0.000
234	A	288	TYR	0	-0.015	0.007	44.419	0.003	0.003	0.000	0.000	0.000	0.000
235	A	289	LEU	0	-0.026	-0.024	40.982	0.003	0.003	0.000	0.000	0.000	0.000
236	A	290	ARG	1	0.752	0.854	45.498	0.076	0.076	0.000	0.000	0.000	0.000
237	A	291	ASP	-1	-0.832	-0.892	48.726	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	292	ASN	0	-0.108	-0.049	47.961	0.007	0.007	0.000	0.000	0.000	0.000
239	A	293	GLY	0	0.003	0.007	49.322	0.002	0.002	0.000	0.000	0.000	0.000
240	A	294	ASP	-1	-0.723	-0.806	42.563	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	295	PRO	0	0.008	-0.008	43.004	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	296	ARG	1	0.794	0.850	37.726	0.092	0.092	0.000	0.000	0.000	0.000
243	A	297	LEU	0	-0.003	0.014	40.860	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	298	LYS	1	0.963	0.977	42.701	0.066	0.066	0.000	0.000	0.000	0.000
245	A	299	MET	0	-0.036	0.020	37.614	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	300	LEU	0	0.009	0.025	36.044	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	301	ALA	0	0.023	0.004	38.884	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	302	THR	0	-0.015	-0.005	40.876	0.003	0.003	0.000	0.000	0.000	0.000
249	A	303	PRO	0	-0.024	-0.009	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	304	LYS	1	0.740	0.869	47.139	0.070	0.070	0.000	0.000	0.000	0.000
251	A	305	THR	0	-0.029	-0.022	48.107	0.003	0.003	0.000	0.000	0.000	0.000
252	A	306	GLY	0	-0.024	-0.016	50.821	0.003	0.003	0.000	0.000	0.000	0.000
253	A	307	SER	0	-0.014	-0.042	53.291	0.000	0.000	0.000	0.000	0.000	0.000
254	A	308	VAL	0	0.034	0.004	54.361	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	309	ASN	0	-0.090	-0.048	56.330	0.001	0.001	0.000	0.000	0.000	0.000
256	A	310	GLY	0	-0.012	-0.004	56.889	0.001	0.001	0.000	0.000	0.000	0.000
257	A	311	GLY	0	-0.024	-0.015	57.152	0.002	0.002	0.000	0.000	0.000	0.000
258	A	312	PRO	0	-0.018	-0.025	55.313	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	313	ILE	0	-0.016	0.022	53.175	0.002	0.002	0.000	0.000	0.000	0.000
260	A	314	GLY	0	0.015	0.010	56.239	0.001	0.001	0.000	0.000	0.000	0.000
261	A	315	PRO	0	-0.022	-0.038	58.256	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	316	GLY	0	-0.022	-0.005	58.953	0.001	0.001	0.000	0.000	0.000	0.000
263	A	317	GLU	-1	-0.760	-0.819	55.980	-0.066	-0.066	0.000	0.000	0.000	0.000
264	A	318	GLU	-1	-0.795	-0.894	52.058	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	319	LEU	0	0.024	0.004	50.544	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	320	TYR	0	-0.054	-0.039	45.446	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	321	GLU	-1	-0.770	-0.881	48.267	-0.071	-0.071	0.000	0.000	0.000	0.000
268	A	322	GLY	0	0.016	0.010	45.320	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	323	VAL	0	-0.003	0.004	44.192	0.004	0.004	0.000	0.000	0.000	0.000
270	A	324	ARG	1	0.948	0.979	45.155	0.082	0.082	0.000	0.000	0.000	0.000
271	A	325	PRO	0	0.011	-0.010	43.619	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	326	GLY	0	0.032	0.022	44.198	0.005	0.005	0.000	0.000	0.000	0.000
273	A	327	VAL	0	-0.051	-0.013	45.883	0.002	0.002	0.000	0.000	0.000	0.000
274	A	328	PHE	0	-0.014	-0.007	42.628	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	329	ARG	1	0.933	0.937	42.465	0.127	0.127	0.000	0.000	0.000	0.000
276	A	330	TRP	0	-0.065	-0.034	43.419	0.002	0.002	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.897	-0.949	48.733	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	332	VAL	0	-0.024	0.006	48.092	0.003	0.003	0.000	0.000	0.000	0.000
279	A	333	VAL	0	0.001	0.006	51.087	0.001	0.001	0.000	0.000	0.000	0.000
280	A	334	GLY	0	0.074	0.035	54.273	0.001	0.001	0.000	0.000	0.000	0.000
281	A	335	GLY	0	-0.057	-0.024	51.552	0.000	0.000	0.000	0.000	0.000	0.000
282	A	336	SER	0	0.025	-0.006	46.120	0.000	0.000	0.000	0.000	0.000	0.000
283	A	337	ASN	0	-0.041	-0.029	47.543	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	338	ALA	0	-0.021	0.015	49.418	0.001	0.001	0.000	0.000	0.000	0.000
285	A	339	ALA	0	0.045	0.015	46.645	0.001	0.001	0.000	0.000	0.000	0.000
286	A	340	SER	0	-0.004	-0.007	44.331	0.000	0.000	0.000	0.000	0.000	0.000
287	A	341	GLY	0	-0.018	0.008	42.027	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	342	ILE	0	-0.048	-0.020	35.514	0.001	0.001	0.000	0.000	0.000	0.000
289	A	343	GLN	0	0.004	-0.007	37.307	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	344	PRO	0	0.039	0.001	35.806	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	345	TYR	0	-0.004	-0.020	33.030	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	346	LEU	0	-0.036	0.007	31.333	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	347	LYS	1	0.877	0.942	30.921	0.141	0.141	0.000	0.000	0.000	0.000
294	A	348	LEU	0	0.032	0.030	29.284	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	349	ARG	1	0.939	0.981	21.973	0.294	0.294	0.000	0.000	0.000	0.000
296	A	350	THR	0	-0.023	-0.037	24.246	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	351	THR	0	-0.005	0.005	25.630	0.009	0.009	0.000	0.000	0.000	0.000
298	A	352	PRO	0	0.005	0.019	23.927	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	353	PHE	0	-0.017	-0.014	22.142	0.004	0.004	0.000	0.000	0.000	0.000
300	A	354	LEU	0	0.004	0.011	22.962	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	355	HIS	0	-0.005	-0.012	19.251	0.016	0.016	0.000	0.000	0.000	0.000
302	A	356	VAL	0	-0.008	-0.008	23.108	0.007	0.007	0.000	0.000	0.000	0.000
303	A	357	SER	0	-0.022	-0.003	25.715	0.006	0.006	0.000	0.000	0.000	0.000
304	A	358	TYR	0	0.031	0.026	28.652	0.003	0.003	0.000	0.000	0.000	0.000
305	A	359	SER	0	0.046	0.026	31.127	0.010	0.010	0.000	0.000	0.000	0.000
306	A	360	GLU	-1	-0.718	-0.828	28.608	-0.162	-0.162	0.000	0.000	0.000	0.000
307	A	361	SER	0	-0.040	-0.021	30.567	0.008	0.008	0.000	0.000	0.000	0.000
308	A	362	GLN	0	0.008	0.000	32.450	0.012	0.012	0.000	0.000	0.000	0.000
309	A	363	LEU	0	0.025	0.013	35.744	0.006	0.006	0.000	0.000	0.000	0.000
310	A	364	LEU	0	-0.038	-0.016	31.682	0.004	0.004	0.000	0.000	0.000	0.000
311	A	365	LEU	0	-0.006	-0.001	34.789	0.005	0.005	0.000	0.000	0.000	0.000
312	A	366	ALA	0	-0.007	0.002	37.500	0.006	0.006	0.000	0.000	0.000	0.000
313	A	367	GLU	-1	-0.784	-0.855	39.006	-0.079	-0.079	0.000	0.000	0.000	0.000
314	A	368	ALA	0	0.039	-0.001	37.882	0.003	0.003	0.000	0.000	0.000	0.000
315	A	369	ALA	0	-0.033	-0.010	40.030	0.005	0.005	0.000	0.000	0.000	0.000
316	A	370	TYR	0	-0.068	-0.022	42.737	0.002	0.002	0.000	0.000	0.000	0.000
317	A	371	ARG	1	0.734	0.857	40.819	0.070	0.070	0.000	0.000	0.000	0.000
318	A	372	GLY	0	-0.025	-0.005	44.535	0.002	0.002	0.000	0.000	0.000	0.000
319	A	373	TRP	0	-0.038	-0.021	38.184	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	374	VAL	0	-0.002	-0.006	37.394	0.002	0.002	0.000	0.000	0.000	0.000
321	A	375	ALA	0	-0.019	-0.006	40.762	0.001	0.001	0.000	0.000	0.000	0.000
322	A	376	GLY	0	0.023	0.001	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	377	SER	0	-0.039	-0.033	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	378	ALA	0	0.068	0.022	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	379	ALA	0	0.050	0.017	43.784	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	380	ASP	-1	-0.868	-0.919	44.226	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	381	PHE	0	-0.045	-0.014	38.400	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	382	TYR	0	0.041	0.015	39.999	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	383	LYS	1	0.888	0.951	41.446	0.038	0.038	0.000	0.000	0.000	0.000
330	A	384	LYS	1	0.981	0.992	38.554	0.040	0.040	0.000	0.000	0.000	0.000
331	A	385	GLY	0	0.016	0.007	37.043	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	386	VAL	0	-0.007	-0.001	37.513	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	387	GLU	-1	-0.811	-0.882	39.114	-0.059	-0.059	0.000	0.000	0.000	0.000
334	A	388	ALA	0	-0.014	-0.001	34.404	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	389	GLY	0	0.040	0.013	34.752	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	390	ILE	0	-0.064	-0.044	35.872	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	391	LYS	1	0.872	0.903	35.920	0.057	0.057	0.000	0.000	0.000	0.000
338	A	392	GLN	0	-0.025	0.006	31.108	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	393	LEU	0	-0.022	-0.030	31.592	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.875	-0.941	33.553	-0.085	-0.085	0.000	0.000	0.000	0.000
341	A	395	VAL	0	-0.035	-0.005	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	396	TYR	0	-0.065	-0.040	27.917	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	397	GLY	0	-0.009	-0.009	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	398	ALA	0	-0.044	-0.009	33.462	0.005	0.005	0.000	0.000	0.000	0.000
345	A	399	ALA	0	-0.013	-0.014	36.539	0.003	0.003	0.000	0.000	0.000	0.000
346	A	400	PRO	0	0.043	0.029	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	401	ALA	0	0.012	0.014	39.493	0.003	0.003	0.000	0.000	0.000	0.000
348	A	402	SER	0	0.007	-0.005	42.412	0.002	0.002	0.000	0.000	0.000	0.000
349	A	403	GLN	0	0.035	0.005	42.649	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	404	ALA	0	0.026	0.019	45.061	0.000	0.000	0.000	0.000	0.000	0.000
351	A	405	SER	0	-0.051	-0.033	45.792	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	406	ILE	0	0.037	0.015	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	407	ASP	-1	-0.826	-0.901	45.151	-0.045	-0.045	0.000	0.000	0.000	0.000
354	A	408	ALA	0	-0.043	-0.024	47.476	0.001	0.001	0.000	0.000	0.000	0.000
355	A	409	TYR	0	-0.034	-0.046	43.537	0.001	0.001	0.000	0.000	0.000	0.000
356	A	410	VAL	0	0.020	0.000	43.958	0.000	0.000	0.000	0.000	0.000	0.000
357	A	411	ASN	0	-0.076	-0.052	46.988	0.002	0.002	0.000	0.000	0.000	0.000
358	A	412	ALA	0	-0.014	0.014	50.442	0.002	0.002	0.000	0.000	0.000	0.000
359	A	413	LYS	1	0.859	0.917	49.005	0.058	0.058	0.000	0.000	0.000	0.000
360	A	414	PRO	0	0.008	0.023	48.260	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	415	LEU	0	-0.033	-0.009	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	416	ALA	0	-0.017	-0.013	48.352	0.003	0.003	0.000	0.000	0.000	0.000
363	A	417	ALA	0	-0.017	-0.022	50.877	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	418	GLY	0	0.049	0.034	52.390	0.001	0.001	0.000	0.000	0.000	0.000
365	A	419	THR	0	-0.005	-0.006	49.879	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	420	GLU	-1	-0.835	-0.924	46.088	-0.054	-0.054	0.000	0.000	0.000	0.000
367	A	421	LYS	1	0.920	0.947	42.770	0.065	0.065	0.000	0.000	0.000	0.000
368	A	422	GLU	-1	-0.918	-0.939	43.518	-0.072	-0.072	0.000	0.000	0.000	0.000
369	A	423	GLN	0	0.003	0.009	44.407	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	424	ILE	0	0.001	-0.010	39.748	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	425	GLY	0	0.022	0.018	39.585	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	426	THR	0	0.003	-0.018	39.505	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	427	GLN	0	0.064	0.038	39.797	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	428	LEU	0	-0.026	-0.001	34.371	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	429	TRP	0	-0.035	-0.011	35.345	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	430	ILE	0	-0.010	0.007	36.481	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	431	THR	0	-0.051	-0.028	32.453	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	432	TYR	0	-0.079	-0.075	29.802	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	433	LEU	0	0.010	0.018	31.870	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	434	PHE	0	-0.019	-0.023	29.407	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	435	ASN	0	-0.028	0.001	25.490	-0.028	-0.028	0.000	0.000	0.000	0.000
382	A	436	SER	0	0.062	0.016	28.809	0.016	0.016	0.000	0.000	0.000	0.000
383	A	437	ILE	0	0.014	0.016	25.413	0.008	0.008	0.000	0.000	0.000	0.000
384	A	438	GLU	-1	-0.768	-0.851	27.109	-0.198	-0.198	0.000	0.000	0.000	0.000
385	A	439	ALA	0	0.003	0.007	30.113	0.013	0.013	0.000	0.000	0.000	0.000
386	A	440	TYR	0	-0.029	-0.040	31.614	0.007	0.007	0.000	0.000	0.000	0.000
387	A	441	SER	0	0.013	0.003	29.867	0.009	0.009	0.000	0.000	0.000	0.000
388	A	442	ASN	0	0.033	0.026	33.021	0.011	0.011	0.000	0.000	0.000	0.000
389	A	443	TRP	0	0.006	0.011	35.308	0.006	0.006	0.000	0.000	0.000	0.000
390	A	444	ARG	1	0.802	0.884	31.000	0.168	0.168	0.000	0.000	0.000	0.000
391	A	445	ARG	1	0.754	0.866	35.590	0.104	0.104	0.000	0.000	0.000	0.000
392	A	446	THR	0	-0.065	-0.051	37.848	0.008	0.008	0.000	0.000	0.000	0.000
393	A	447	GLY	0	0.029	0.028	40.609	0.006	0.006	0.000	0.000	0.000	0.000
394	A	448	TYR	0	-0.029	0.005	41.535	0.004	0.004	0.000	0.000	0.000	0.000
395	A	449	PRO	0	-0.015	-0.020	40.257	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	450	HIS	0	-0.007	-0.023	43.200	0.000	0.000	0.000	0.000	0.000	0.000
397	A	451	LEU	0	-0.019	0.010	40.697	0.000	0.000	0.000	0.000	0.000	0.000
398	A	452	LEU	0	-0.005	-0.008	45.117	0.005	0.005	0.000	0.000	0.000	0.000
399	A	453	PRO	0	0.001	0.013	46.459	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	454	ILE	0	-0.002	0.002	44.171	0.001	0.001	0.000	0.000	0.000	0.000
401	A	455	THR	0	0.008	-0.010	47.665	0.000	0.000	0.000	0.000	0.000	0.000
402	A	456	ASN	0	-0.025	-0.012	47.641	0.002	0.002	0.000	0.000	0.000	0.000
403	A	457	SER	0	0.061	0.024	49.555	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	458	ASP	-1	-0.839	-0.900	47.115	-0.104	-0.104	0.000	0.000	0.000	0.000
405	A	459	SER	0	0.009	-0.002	44.721	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	460	GLN	0	0.008	0.000	41.491	0.000	0.000	0.000	0.000	0.000	0.000
407	A	461	THR	0	-0.037	-0.032	41.731	0.002	0.002	0.000	0.000	0.000	0.000
408	A	462	GLY	0	-0.005	0.000	44.986	0.003	0.003	0.000	0.000	0.000	0.000
409	A	463	GLY	0	0.015	0.008	46.167	0.004	0.004	0.000	0.000	0.000	0.000
410	A	464	VAL	0	-0.045	-0.015	43.271	0.001	0.001	0.000	0.000	0.000	0.000
411	A	465	VAL	0	0.000	0.012	38.962	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	466	PRO	0	0.004	0.020	36.952	0.001	0.001	0.000	0.000	0.000	0.000
413	A	467	THR	0	0.001	0.000	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	468	ARG	1	0.801	0.921	31.195	0.157	0.157	0.000	0.000	0.000	0.000
415	A	469	LEU	0	-0.026	0.001	29.571	0.003	0.003	0.000	0.000	0.000	0.000
416	A	470	TYR	0	-0.058	-0.065	31.512	0.001	0.001	0.000	0.000	0.000	0.000
417	A	471	TYR	0	-0.034	-0.049	28.339	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	472	PRO	0	0.040	0.023	25.938	0.013	0.013	0.000	0.000	0.000	0.000
419	A	473	ASN	0	0.048	0.012	29.273	0.010	0.010	0.000	0.000	0.000	0.000
420	A	474	ASP	-1	-0.837	-0.903	26.750	-0.243	-0.243	0.000	0.000	0.000	0.000
421	A	475	GLU	-1	-0.870	-0.920	24.820	-0.231	-0.231	0.000	0.000	0.000	0.000
422	A	476	MET	0	-0.020	0.005	28.306	0.010	0.010	0.000	0.000	0.000	0.000
423	A	477	GLN	0	-0.028	-0.019	30.583	0.001	0.001	0.000	0.000	0.000	0.000
424	A	478	LYS	1	0.812	0.898	24.478	0.269	0.269	0.000	0.000	0.000	0.000
425	A	479	ASN	0	-0.028	-0.023	25.668	0.020	0.020	0.000	0.000	0.000	0.000
426	A	480	GLU	-1	-0.885	-0.935	28.408	-0.100	-0.100	0.000	0.000	0.000	0.000
427	A	481	LYS	1	0.866	0.911	31.054	0.086	0.086	0.000	0.000	0.000	0.000
428	A	482	ASN	0	-0.003	-0.009	27.360	0.016	0.016	0.000	0.000	0.000	0.000
429	A	483	TYR	0	0.050	0.036	30.048	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	484	MET	0	0.035	0.003	31.143	0.000	0.000	0.000	0.000	0.000	0.000
431	A	485	GLU	-1	-0.870	-0.905	32.387	-0.081	-0.081	0.000	0.000	0.000	0.000
432	A	486	ALA	0	-0.025	-0.017	30.747	0.005	0.005	0.000	0.000	0.000	0.000
433	A	487	VAL	0	0.002	-0.001	32.888	0.002	0.002	0.000	0.000	0.000	0.000
434	A	488	GLN	0	-0.038	-0.020	35.678	0.004	0.004	0.000	0.000	0.000	0.000
435	A	489	ARG	1	0.780	0.871	30.237	0.115	0.115	0.000	0.000	0.000	0.000
436	A	490	MET	0	-0.067	-0.014	33.328	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	491	GLY	0	-0.019	0.003	37.564	0.001	0.001	0.000	0.000	0.000	0.000
438	A	492	GLY	0	-0.038	-0.018	39.542	0.004	0.004	0.000	0.000	0.000	0.000
439	A	493	THR	0	-0.027	-0.018	39.066	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	494	ASN	0	0.061	0.019	32.234	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	495	ASP	-1	-0.762	-0.884	35.778	-0.129	-0.129	0.000	0.000	0.000	0.000
442	A	496	TRP	0	0.001	-0.014	35.795	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	497	THR	0	-0.006	-0.014	36.743	0.001	0.001	0.000	0.000	0.000	0.000
444	A	498	GLY	0	0.019	0.026	37.445	0.006	0.006	0.000	0.000	0.000	0.000
445	A	499	LYS	1	0.835	0.915	36.903	0.097	0.097	0.000	0.000	0.000	0.000
446	A	500	VAL	0	-0.027	0.001	31.375	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	501	TRP	0	0.054	0.008	32.061	0.004	0.004	0.000	0.000	0.000	0.000
448	A	502	TRP	0	-0.040	-0.043	30.082	0.010	0.010	0.000	0.000	0.000	0.000
449	A	503	ASP	-1	-0.871	-0.918	35.158	-0.105	-0.105	0.000	0.000	0.000	0.000
450	A	504	VAL	0	-0.047	-0.019	37.453	0.002	0.002	0.000	0.000	0.000	0.000
451	A	505	ASN	0	0.040	0.027	40.820	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:36:ASN)