FMO DATABASE

FMODB ID: YNZL2

Calculation Name: 5XGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XGS

Chain ID: A

ChEMBL ID:

UniProt ID: Q96I51

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:

Apendix: None

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	398
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6617289.840035
FMO2-HF: Nuclear repulsion	6465526.805873
FMO2-HF: Total energy	-151763.034163
FMO2-MP2: Total energy	-152199.526715

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:59:ASP)

Summations of interaction energy for fragment #1(A:59:ASP)

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.
-99.609	-105.3	41.068	-18.524	-16.851	0.068

Interaction energy analysis for fragmet #1(A:59:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.877 / q_NPA : -0.872

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	61	VAL	0	0.044	0.041	3.808	-7.946	-5.316	-0.022	-1.463	-1.145	0.002
4	A	62	PHE	0	-0.016	-0.013	6.425	-0.094	-0.094	0.000	0.000	0.000	0.000
5	A	63	VAL	0	-0.007	0.006	9.690	-1.221	-1.221	0.000	0.000	0.000	0.000
6	A	64	TRP	0	-0.010	-0.024	12.008	0.749	0.749	0.000	0.000	0.000	0.000
7	A	65	GLY	0	0.051	0.033	16.548	-0.193	-0.193	0.000	0.000	0.000	0.000
8	A	66	PHE	0	-0.005	-0.025	19.991	-0.305	-0.305	0.000	0.000	0.000	0.000
9	A	67	SER	0	0.004	-0.011	21.003	0.234	0.234	0.000	0.000	0.000	0.000
10	A	68	PHE	0	-0.040	-0.035	21.976	0.040	0.040	0.000	0.000	0.000	0.000
11	A	69	SER	0	-0.020	0.004	22.916	-0.261	-0.261	0.000	0.000	0.000	0.000
12	A	70	GLY	0	0.070	0.026	21.305	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	71	ALA	0	-0.004	0.009	18.919	0.563	0.563	0.000	0.000	0.000	0.000
14	A	72	LEU	0	-0.032	-0.009	15.860	0.695	0.695	0.000	0.000	0.000	0.000
15	A	73	GLY	0	-0.011	0.019	14.868	1.228	1.228	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.073	0.019	15.355	0.582	0.582	0.000	0.000	0.000	0.000
17	A	75	PRO	0	0.082	0.040	17.847	-0.707	-0.707	0.000	0.000	0.000	0.000
18	A	76	SER	0	-0.008	-0.010	19.889	-0.512	-0.512	0.000	0.000	0.000	0.000
19	A	77	PHE	0	-0.019	-0.025	16.430	-0.477	-0.477	0.000	0.000	0.000	0.000
20	A	78	VAL	0	-0.011	-0.002	22.183	-0.407	-0.407	0.000	0.000	0.000	0.000
21	A	79	VAL	0	-0.006	0.009	25.422	-0.590	-0.590	0.000	0.000	0.000	0.000
22	A	80	PRO	0	-0.045	-0.033	26.160	0.355	0.355	0.000	0.000	0.000	0.000
23	A	81	SER	0	0.009	0.013	23.706	0.204	0.204	0.000	0.000	0.000	0.000
24	A	82	SER	0	-0.001	-0.001	24.165	-0.353	-0.353	0.000	0.000	0.000	0.000
25	A	83	GLY	0	0.018	0.020	20.355	0.398	0.398	0.000	0.000	0.000	0.000
26	A	84	PRO	0	0.027	0.009	17.988	-0.698	-0.698	0.000	0.000	0.000	0.000
27	A	85	GLY	0	0.062	0.008	21.259	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	86	PRO	0	-0.014	0.007	24.439	-0.325	-0.325	0.000	0.000	0.000	0.000
29	A	87	ARG	1	0.957	0.971	27.203	-10.453	-10.453	0.000	0.000	0.000	0.000
30	A	88	ALA	0	-0.036	-0.001	26.310	-0.360	-0.360	0.000	0.000	0.000	0.000
31	A	89	GLY	0	0.025	0.016	28.314	0.035	0.035	0.000	0.000	0.000	0.000
32	A	90	ALA	0	0.036	0.016	27.805	0.297	0.297	0.000	0.000	0.000	0.000
33	A	91	ARG	1	0.884	0.933	27.107	-10.680	-10.680	0.000	0.000	0.000	0.000
34	A	92	PRO	0	0.025	0.014	27.895	0.239	0.239	0.000	0.000	0.000	0.000
35	A	93	ARG	1	0.934	0.991	20.371	-13.779	-13.779	0.000	0.000	0.000	0.000
36	A	94	ARG	1	0.933	0.958	26.221	-10.607	-10.607	0.000	0.000	0.000	0.000
37	A	95	ARG	1	0.954	0.974	26.037	-9.772	-9.772	0.000	0.000	0.000	0.000
38	A	96	ILE	0	0.029	0.021	22.940	0.033	0.033	0.000	0.000	0.000	0.000
39	A	97	GLN	0	-0.031	0.006	17.184	-0.835	-0.835	0.000	0.000	0.000	0.000
40	A	98	PRO	0	0.017	0.004	19.666	0.440	0.440	0.000	0.000	0.000	0.000
41	A	99	VAL	0	-0.003	0.007	17.170	-0.143	-0.143	0.000	0.000	0.000	0.000
42	A	100	PRO	0	0.033	0.016	12.584	0.065	0.065	0.000	0.000	0.000	0.000
43	A	101	TYR	0	-0.022	-0.005	13.028	-0.307	-0.307	0.000	0.000	0.000	0.000
44	A	102	ARG	1	0.819	0.893	6.167	-32.787	-32.787	0.000	0.000	0.000	0.000
45	A	103	LEU	0	-0.013	-0.006	9.740	-1.330	-1.330	0.000	0.000	0.000	0.000
46	A	104	GLU	-1	-0.885	-0.923	9.012	29.458	29.458	0.000	0.000	0.000	0.000
47	A	105	LEU	0	0.050	0.016	8.786	-2.362	-2.362	0.000	0.000	0.000	0.000
48	A	106	ASP	-1	-0.925	-0.938	7.604	29.373	29.373	0.000	0.000	0.000	0.000
49	A	107	GLN	0	-0.014	-0.010	7.880	-0.253	-0.253	0.000	0.000	0.000	0.000
50	A	108	LYS	1	0.917	0.955	3.885	-34.322	-34.231	0.000	-0.030	-0.061	0.000
51	A	109	ILE	0	0.018	0.019	4.347	-2.448	-2.330	-0.001	-0.008	-0.107	0.000
52	A	110	SER	0	-0.044	-0.027	4.566	2.462	2.441	-0.001	-0.008	0.030	0.000
53	A	111	SER	0	-0.016	-0.007	7.012	-1.264	-1.264	0.000	0.000	0.000	0.000
54	A	112	ALA	0	0.037	0.013	9.586	0.336	0.336	0.000	0.000	0.000	0.000
55	A	113	ALA	0	0.001	0.016	11.326	-0.567	-0.567	0.000	0.000	0.000	0.000
56	A	114	CYS	0	-0.003	0.013	15.054	0.413	0.413	0.000	0.000	0.000	0.000
57	A	115	GLY	0	0.092	0.057	17.450	-0.445	-0.445	0.000	0.000	0.000	0.000
58	A	116	TYR	0	-0.049	-0.044	20.925	0.101	0.101	0.000	0.000	0.000	0.000
59	A	117	GLY	0	0.021	0.018	22.325	-0.329	-0.329	0.000	0.000	0.000	0.000
60	A	118	PHE	0	-0.044	-0.028	20.051	0.006	0.006	0.000	0.000	0.000	0.000
61	A	119	THR	0	-0.008	-0.016	13.869	0.063	0.063	0.000	0.000	0.000	0.000
62	A	120	LEU	0	0.038	0.026	15.023	-0.236	-0.236	0.000	0.000	0.000	0.000
63	A	121	LEU	0	-0.027	-0.017	9.348	1.033	1.033	0.000	0.000	0.000	0.000
64	A	122	SER	0	0.072	0.037	10.361	-0.736	-0.736	0.000	0.000	0.000	0.000
65	A	123	SER	0	-0.041	-0.028	8.000	1.465	1.465	0.000	0.000	0.000	0.000
66	A	124	LYS	1	0.970	0.994	9.354	-22.058	-22.058	0.000	0.000	0.000	0.000
67	A	125	THR	0	-0.010	0.005	11.106	-0.876	-0.876	0.000	0.000	0.000	0.000
68	A	126	ALA	0	0.020	-0.001	12.509	-0.751	-0.751	0.000	0.000	0.000	0.000
69	A	127	ASP	-1	-0.838	-0.921	14.729	15.553	15.553	0.000	0.000	0.000	0.000
70	A	128	VAL	0	0.024	0.010	16.498	0.021	0.021	0.000	0.000	0.000	0.000
71	A	129	THR	0	-0.049	-0.010	15.224	-0.637	-0.637	0.000	0.000	0.000	0.000
72	A	130	LYS	1	0.782	0.899	13.315	-14.299	-14.299	0.000	0.000	0.000	0.000
73	A	131	VAL	0	0.026	-0.008	12.832	0.962	0.962	0.000	0.000	0.000	0.000
74	A	132	TRP	0	-0.013	0.000	10.776	0.162	0.162	0.000	0.000	0.000	0.000
75	A	133	GLY	0	0.040	0.016	14.468	0.315	0.315	0.000	0.000	0.000	0.000
76	A	134	MET	0	-0.043	-0.007	12.921	0.144	0.144	0.000	0.000	0.000	0.000
77	A	135	GLY	0	0.010	-0.011	18.387	0.075	0.075	0.000	0.000	0.000	0.000
78	A	136	LEU	0	-0.014	-0.008	21.220	-0.356	-0.356	0.000	0.000	0.000	0.000
79	A	137	ASN	0	0.036	0.008	23.749	0.331	0.331	0.000	0.000	0.000	0.000
80	A	138	LYS	1	0.820	0.896	25.634	-9.373	-9.373	0.000	0.000	0.000	0.000
81	A	139	ASP	-1	-0.893	-0.946	28.068	9.018	9.018	0.000	0.000	0.000	0.000
82	A	140	SER	0	0.019	-0.007	26.393	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	141	GLN	0	0.040	0.026	23.322	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	142	LEU	0	-0.050	-0.001	18.993	0.555	0.555	0.000	0.000	0.000	0.000
85	A	143	GLY	0	0.068	0.029	21.548	0.336	0.336	0.000	0.000	0.000	0.000
86	A	144	PHE	0	-0.008	-0.012	23.993	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	145	HIS	0	-0.053	-0.039	20.092	0.374	0.374	0.000	0.000	0.000	0.000
88	A	152	GLY	0	-0.010	0.008	25.391	-0.332	-0.332	0.000	0.000	0.000	0.000
89	A	153	GLY	0	-0.007	-0.010	27.427	0.230	0.230	0.000	0.000	0.000	0.000
90	A	154	GLY	0	0.073	0.048	29.878	0.029	0.029	0.000	0.000	0.000	0.000
91	A	155	TYR	0	-0.064	-0.037	27.074	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	156	GLU	-1	-0.787	-0.878	27.605	9.304	9.304	0.000	0.000	0.000	0.000
93	A	157	TYR	0	-0.051	-0.035	25.032	0.114	0.114	0.000	0.000	0.000	0.000
94	A	158	VAL	0	0.026	0.031	19.983	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	159	LEU	0	0.016	-0.002	21.039	0.399	0.399	0.000	0.000	0.000	0.000
96	A	160	GLU	-1	-0.948	-0.968	17.473	15.287	15.287	0.000	0.000	0.000	0.000
97	A	161	PRO	0	-0.031	-0.019	12.941	-0.560	-0.560	0.000	0.000	0.000	0.000
98	A	162	SER	0	-0.008	0.008	15.465	0.078	0.078	0.000	0.000	0.000	0.000
99	A	163	PRO	0	-0.026	-0.029	16.724	0.174	0.174	0.000	0.000	0.000	0.000
100	A	164	VAL	0	0.010	0.008	17.318	-0.615	-0.615	0.000	0.000	0.000	0.000
101	A	165	SER	0	-0.027	-0.004	19.040	0.166	0.166	0.000	0.000	0.000	0.000
102	A	166	LEU	0	0.015	-0.011	18.257	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	167	PRO	0	-0.018	0.001	22.426	0.083	0.083	0.000	0.000	0.000	0.000
104	A	168	LEU	0	-0.040	-0.021	19.834	-0.127	-0.127	0.000	0.000	0.000	0.000
105	A	169	ASP	-1	-0.792	-0.876	24.583	9.711	9.711	0.000	0.000	0.000	0.000
106	A	170	ARG	1	0.861	0.934	24.725	-10.387	-10.387	0.000	0.000	0.000	0.000
107	A	171	PRO	0	0.032	0.009	21.696	0.556	0.556	0.000	0.000	0.000	0.000
108	A	172	GLN	0	-0.011	-0.010	20.015	0.742	0.742	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.951	-0.968	20.508	11.651	11.651	0.000	0.000	0.000	0.000
110	A	174	THR	0	-0.060	-0.067	19.762	0.493	0.493	0.000	0.000	0.000	0.000
111	A	175	ARG	1	0.853	0.923	13.804	-16.930	-16.930	0.000	0.000	0.000	0.000
112	A	176	VAL	0	0.030	0.017	14.143	-0.604	-0.604	0.000	0.000	0.000	0.000
113	A	177	LEU	0	-0.062	-0.043	13.364	1.450	1.450	0.000	0.000	0.000	0.000
114	A	178	GLN	0	-0.062	-0.045	13.352	0.616	0.616	0.000	0.000	0.000	0.000
115	A	179	VAL	0	0.017	0.020	13.054	-0.692	-0.692	0.000	0.000	0.000	0.000
116	A	180	SER	0	0.008	0.002	15.835	0.115	0.115	0.000	0.000	0.000	0.000
117	A	181	CYS	0	0.009	0.008	18.380	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	182	GLY	0	0.075	0.049	20.559	0.104	0.104	0.000	0.000	0.000	0.000
119	A	183	ARG	1	0.807	0.866	23.814	-9.032	-9.032	0.000	0.000	0.000	0.000
120	A	184	ALA	0	-0.027	-0.023	26.247	0.077	0.077	0.000	0.000	0.000	0.000
121	A	185	HIS	0	-0.023	0.007	25.397	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	186	SER	0	0.023	-0.016	20.350	0.454	0.454	0.000	0.000	0.000	0.000
123	A	187	LEU	0	-0.035	-0.021	20.655	-0.440	-0.440	0.000	0.000	0.000	0.000
124	A	188	VAL	0	-0.004	-0.014	16.998	0.771	0.771	0.000	0.000	0.000	0.000
125	A	189	LEU	0	0.008	0.025	17.898	-0.541	-0.541	0.000	0.000	0.000	0.000
126	A	190	THR	0	-0.019	-0.025	17.423	0.815	0.815	0.000	0.000	0.000	0.000
127	A	191	ASP	-1	-0.761	-0.879	18.032	13.734	13.734	0.000	0.000	0.000	0.000
128	A	192	ARG	1	0.827	0.899	19.736	-13.482	-13.482	0.000	0.000	0.000	0.000
129	A	193	GLU	-1	-0.745	-0.837	22.752	10.975	10.975	0.000	0.000	0.000	0.000
130	A	194	GLY	0	0.043	0.035	23.931	-0.325	-0.325	0.000	0.000	0.000	0.000
131	A	195	VAL	0	-0.017	-0.009	22.388	0.592	0.592	0.000	0.000	0.000	0.000
132	A	196	PHE	0	-0.002	-0.009	22.077	-0.465	-0.465	0.000	0.000	0.000	0.000
133	A	197	SER	0	-0.042	-0.039	22.811	0.360	0.360	0.000	0.000	0.000	0.000
134	A	198	MET	0	-0.007	0.003	21.368	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	199	GLY	0	0.045	0.022	25.332	0.248	0.248	0.000	0.000	0.000	0.000
136	A	200	ASN	0	-0.039	-0.022	27.103	-0.383	-0.383	0.000	0.000	0.000	0.000
137	A	201	ASN	0	-0.004	-0.017	29.871	0.305	0.305	0.000	0.000	0.000	0.000
138	A	202	SER	0	-0.002	-0.002	32.442	-0.191	-0.191	0.000	0.000	0.000	0.000
139	A	203	TYR	0	-0.013	-0.015	33.232	-0.200	-0.200	0.000	0.000	0.000	0.000
140	A	204	GLY	0	0.023	0.021	34.098	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	205	GLN	0	0.051	0.024	29.194	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	206	CYS	0	-0.087	-0.025	28.166	0.410	0.410	0.000	0.000	0.000	0.000
143	A	207	GLY	0	0.047	0.020	29.225	0.150	0.150	0.000	0.000	0.000	0.000
144	A	208	ARG	1	0.835	0.891	30.898	-8.911	-8.911	0.000	0.000	0.000	0.000
145	A	209	LYS	1	0.899	0.943	33.933	-7.068	-7.068	0.000	0.000	0.000	0.000
146	A	210	VAL	0	0.027	0.019	36.446	0.120	0.120	0.000	0.000	0.000	0.000
147	A	211	VAL	0	-0.022	-0.010	37.604	-0.231	-0.231	0.000	0.000	0.000	0.000
148	A	212	GLU	-1	-0.848	-0.938	38.999	7.101	7.101	0.000	0.000	0.000	0.000
149	A	213	ASN	0	-0.045	-0.020	41.146	0.014	0.014	0.000	0.000	0.000	0.000
150	A	214	GLU	-1	-0.790	-0.847	33.813	8.398	8.398	0.000	0.000	0.000	0.000
151	A	215	ILE	0	0.004	0.005	35.481	0.017	0.017	0.000	0.000	0.000	0.000
152	A	216	TYR	0	0.039	0.006	31.307	0.145	0.145	0.000	0.000	0.000	0.000
153	A	217	SER	0	0.034	0.046	30.802	0.253	0.253	0.000	0.000	0.000	0.000
154	A	218	GLU	-1	-0.964	-0.985	30.003	8.726	8.726	0.000	0.000	0.000	0.000
155	A	219	SER	0	-0.003	0.000	29.881	-0.208	-0.208	0.000	0.000	0.000	0.000
156	A	220	HIS	0	0.004	-0.009	28.669	0.409	0.409	0.000	0.000	0.000	0.000
157	A	221	ARG	1	0.806	0.903	29.035	-8.152	-8.152	0.000	0.000	0.000	0.000
158	A	222	VAL	0	0.007	0.000	24.400	0.265	0.265	0.000	0.000	0.000	0.000
159	A	223	HIS	0	-0.060	-0.014	27.484	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	224	ARG	1	0.805	0.879	26.409	-9.817	-9.817	0.000	0.000	0.000	0.000
161	A	225	MET	0	-0.047	-0.008	26.251	-0.438	-0.438	0.000	0.000	0.000	0.000
162	A	226	GLN	0	0.049	-0.009	27.231	0.596	0.596	0.000	0.000	0.000	0.000
163	A	227	ASP	-1	-0.952	-0.945	29.377	8.145	8.145	0.000	0.000	0.000	0.000
164	A	228	PHE	0	-0.028	-0.023	27.335	0.014	0.014	0.000	0.000	0.000	0.000
165	A	229	ASP	-1	-0.878	-0.929	31.098	8.458	8.458	0.000	0.000	0.000	0.000
166	A	230	GLY	0	-0.030	-0.035	29.448	0.096	0.096	0.000	0.000	0.000	0.000
167	A	231	GLN	0	-0.061	-0.019	22.211	0.373	0.373	0.000	0.000	0.000	0.000
168	A	232	VAL	0	-0.001	-0.001	22.498	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	233	VAL	0	-0.021	-0.025	20.598	0.439	0.439	0.000	0.000	0.000	0.000
170	A	234	GLN	0	-0.027	-0.018	19.048	0.519	0.519	0.000	0.000	0.000	0.000
171	A	235	VAL	0	-0.017	-0.005	19.220	-0.620	-0.620	0.000	0.000	0.000	0.000
172	A	236	ALA	0	-0.014	-0.010	19.991	0.654	0.654	0.000	0.000	0.000	0.000
173	A	237	CYS	0	-0.032	0.007	21.736	-0.397	-0.397	0.000	0.000	0.000	0.000
174	A	238	GLY	0	0.057	0.027	23.696	0.235	0.235	0.000	0.000	0.000	0.000
175	A	239	GLN	0	-0.043	-0.039	26.197	0.304	0.304	0.000	0.000	0.000	0.000
176	A	240	ASP	-1	-0.755	-0.862	28.181	9.271	9.271	0.000	0.000	0.000	0.000
177	A	241	HIS	0	-0.004	-0.010	28.866	-0.351	-0.351	0.000	0.000	0.000	0.000
178	A	242	SER	0	-0.033	-0.015	26.368	0.518	0.518	0.000	0.000	0.000	0.000
179	A	243	LEU	0	0.015	0.009	25.496	-0.372	-0.372	0.000	0.000	0.000	0.000
180	A	244	PHE	0	0.010	-0.023	24.696	0.488	0.488	0.000	0.000	0.000	0.000
181	A	245	LEU	0	0.012	0.029	23.203	-0.382	-0.382	0.000	0.000	0.000	0.000
182	A	246	THR	0	0.042	0.014	24.296	0.454	0.454	0.000	0.000	0.000	0.000
183	A	247	ASP	-1	-0.812	-0.911	25.049	10.384	10.384	0.000	0.000	0.000	0.000
184	A	248	LYS	1	0.823	0.916	26.255	-9.434	-9.434	0.000	0.000	0.000	0.000
185	A	249	GLY	0	-0.009	0.018	28.124	-0.262	-0.262	0.000	0.000	0.000	0.000
186	A	250	GLU	-1	-0.788	-0.877	29.161	8.286	8.286	0.000	0.000	0.000	0.000
187	A	251	VAL	0	0.015	0.000	28.284	0.342	0.342	0.000	0.000	0.000	0.000
188	A	252	TYR	0	0.008	-0.001	29.047	-0.405	-0.405	0.000	0.000	0.000	0.000
189	A	253	SER	0	-0.026	-0.034	29.282	0.288	0.288	0.000	0.000	0.000	0.000
190	A	254	CYS	0	-0.042	-0.008	30.418	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	255	GLY	0	-0.002	-0.005	31.130	0.301	0.301	0.000	0.000	0.000	0.000
192	A	256	TRP	0	0.046	0.003	33.040	-0.332	-0.332	0.000	0.000	0.000	0.000
193	A	257	GLY	0	0.055	0.019	34.611	0.164	0.164	0.000	0.000	0.000	0.000
194	A	258	ALA	0	-0.017	0.012	37.250	-0.118	-0.118	0.000	0.000	0.000	0.000
195	A	259	ASP	-1	-0.786	-0.885	36.013	7.754	7.754	0.000	0.000	0.000	0.000
196	A	260	GLY	0	-0.006	-0.017	37.578	0.012	0.012	0.000	0.000	0.000	0.000
197	A	261	GLN	0	0.003	-0.017	31.949	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	262	THR	0	0.004	-0.002	32.298	0.216	0.216	0.000	0.000	0.000	0.000
199	A	263	GLY	0	0.029	0.039	33.843	0.068	0.068	0.000	0.000	0.000	0.000
200	A	264	LEU	0	-0.031	-0.026	35.191	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	265	GLY	0	-0.011	-0.011	38.230	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	266	HIS	0	-0.062	-0.022	39.624	-0.306	-0.306	0.000	0.000	0.000	0.000
203	A	267	TYR	0	0.000	-0.021	40.424	0.067	0.067	0.000	0.000	0.000	0.000
204	A	268	ASN	0	-0.056	-0.024	41.147	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	269	ILE	0	0.007	0.002	37.032	0.157	0.157	0.000	0.000	0.000	0.000
206	A	270	THR	0	-0.031	-0.002	35.487	-0.175	-0.175	0.000	0.000	0.000	0.000
207	A	271	SER	0	0.013	-0.001	35.025	0.133	0.133	0.000	0.000	0.000	0.000
208	A	272	SER	0	-0.005	-0.002	33.990	0.073	0.073	0.000	0.000	0.000	0.000
209	A	273	PRO	0	-0.020	-0.003	30.148	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	274	THR	0	-0.020	-0.007	32.352	-0.213	-0.213	0.000	0.000	0.000	0.000
211	A	275	LYS	1	0.807	0.899	33.537	-8.097	-8.097	0.000	0.000	0.000	0.000
212	A	276	LEU	0	-0.005	0.004	32.043	-0.215	-0.215	0.000	0.000	0.000	0.000
213	A	277	GLY	0	0.027	0.008	35.278	0.009	0.009	0.000	0.000	0.000	0.000
214	A	278	GLY	0	-0.015	-0.015	37.229	0.133	0.133	0.000	0.000	0.000	0.000
215	A	279	ASP	-1	-0.805	-0.906	37.486	7.393	7.393	0.000	0.000	0.000	0.000
216	A	280	LEU	0	-0.018	-0.008	31.972	0.131	0.131	0.000	0.000	0.000	0.000
217	A	281	ALA	0	-0.021	-0.005	35.322	0.127	0.127	0.000	0.000	0.000	0.000
218	A	282	GLY	0	-0.007	-0.003	36.994	-0.106	-0.106	0.000	0.000	0.000	0.000
219	A	283	VAL	0	-0.044	-0.005	32.267	0.056	0.056	0.000	0.000	0.000	0.000
220	A	284	ASN	0	-0.004	0.003	29.167	0.258	0.258	0.000	0.000	0.000	0.000
221	A	285	VAL	0	-0.009	-0.013	26.875	0.196	0.196	0.000	0.000	0.000	0.000
222	A	286	ILE	0	-0.012	-0.019	23.357	0.175	0.175	0.000	0.000	0.000	0.000
223	A	287	GLN	0	-0.052	-0.027	20.706	0.640	0.640	0.000	0.000	0.000	0.000
224	A	288	VAL	0	0.023	0.017	23.128	-0.521	-0.521	0.000	0.000	0.000	0.000
225	A	289	ALA	0	-0.028	-0.012	22.664	0.652	0.652	0.000	0.000	0.000	0.000
226	A	290	THR	0	0.003	-0.034	23.470	-0.491	-0.491	0.000	0.000	0.000	0.000
227	A	291	TYR	0	0.014	-0.008	20.985	0.308	0.308	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.017	0.024	24.788	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	293	ASP	-1	-0.764	-0.870	28.320	8.997	8.997	0.000	0.000	0.000	0.000
230	A	294	CYS	0	-0.042	-0.002	30.109	-0.218	-0.218	0.000	0.000	0.000	0.000
231	A	295	CYS	0	-0.031	0.030	28.441	0.468	0.468	0.000	0.000	0.000	0.000
232	A	296	LEU	0	0.033	0.006	27.064	-0.246	-0.246	0.000	0.000	0.000	0.000
233	A	297	ALA	0	-0.018	-0.012	27.184	0.317	0.317	0.000	0.000	0.000	0.000
234	A	298	VAL	0	0.002	0.006	25.143	-0.240	-0.240	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.011	-0.006	27.363	0.160	0.160	0.000	0.000	0.000	0.000
236	A	300	ALA	0	0.021	0.009	27.616	0.201	0.201	0.000	0.000	0.000	0.000
237	A	301	ASP	-1	-0.916	-0.940	28.699	9.126	9.126	0.000	0.000	0.000	0.000
238	A	302	GLY	0	-0.058	-0.041	29.156	-0.190	-0.190	0.000	0.000	0.000	0.000
239	A	303	GLY	0	0.038	0.039	30.203	-0.091	-0.091	0.000	0.000	0.000	0.000
240	A	304	LEU	0	-0.008	-0.002	28.821	0.384	0.384	0.000	0.000	0.000	0.000
241	A	305	PHE	0	0.040	0.013	30.945	-0.318	-0.318	0.000	0.000	0.000	0.000
242	A	306	GLY	0	0.030	0.009	31.140	0.358	0.358	0.000	0.000	0.000	0.000
243	A	307	TRP	0	-0.052	-0.041	29.681	-0.240	-0.240	0.000	0.000	0.000	0.000
244	A	308	GLY	0	0.009	0.003	33.158	0.280	0.280	0.000	0.000	0.000	0.000
245	A	309	ASN	0	-0.036	-0.038	33.814	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	310	SER	0	-0.012	-0.022	34.749	0.257	0.257	0.000	0.000	0.000	0.000
247	A	311	GLU	-1	-0.832	-0.909	37.119	7.512	7.512	0.000	0.000	0.000	0.000
248	A	312	TYR	0	-0.101	-0.055	34.455	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	313	LEU	0	0.010	-0.004	35.612	0.162	0.162	0.000	0.000	0.000	0.000
250	A	314	GLN	0	0.046	0.022	31.980	-0.175	-0.175	0.000	0.000	0.000	0.000
251	A	315	LEU	0	-0.002	0.003	33.689	0.098	0.098	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.053	0.027	36.914	-0.162	-0.162	0.000	0.000	0.000	0.000
253	A	317	SER	0	-0.061	-0.016	37.576	-0.159	-0.159	0.000	0.000	0.000	0.000
254	A	318	VAL	0	-0.039	-0.021	38.914	-0.113	-0.113	0.000	0.000	0.000	0.000
255	A	319	THR	0	-0.069	-0.036	40.576	-0.202	-0.202	0.000	0.000	0.000	0.000
256	A	320	ASP	-1	-0.852	-0.913	42.539	6.548	6.548	0.000	0.000	0.000	0.000
257	A	321	SER	0	-0.096	-0.039	42.732	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	322	THR	0	0.058	0.019	40.392	0.103	0.103	0.000	0.000	0.000	0.000
259	A	323	GLN	0	-0.037	-0.016	39.067	0.063	0.063	0.000	0.000	0.000	0.000
260	A	324	VAL	0	-0.014	0.018	37.633	-0.211	-0.211	0.000	0.000	0.000	0.000
261	A	325	ASN	0	0.061	0.039	37.530	0.215	0.215	0.000	0.000	0.000	0.000
262	A	326	VAL	0	-0.044	-0.008	38.983	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	327	PRO	0	-0.015	-0.002	34.642	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	328	ARG	1	0.886	0.950	36.270	-7.343	-7.343	0.000	0.000	0.000	0.000
265	A	329	CYS	0	-0.004	-0.017	35.833	0.278	0.278	0.000	0.000	0.000	0.000
266	A	330	LEU	0	-0.028	-0.011	32.775	-0.152	-0.152	0.000	0.000	0.000	0.000
267	A	331	HIS	0	-0.018	-0.010	35.043	0.170	0.170	0.000	0.000	0.000	0.000
268	A	332	PHE	0	0.075	0.023	33.467	-0.138	-0.138	0.000	0.000	0.000	0.000
269	A	333	SER	0	-0.005	-0.005	35.663	0.120	0.120	0.000	0.000	0.000	0.000
270	A	334	GLY	0	0.005	-0.006	36.252	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	335	VAL	0	0.008	0.024	30.325	0.183	0.183	0.000	0.000	0.000	0.000
272	A	336	GLY	0	-0.011	0.002	31.278	0.276	0.276	0.000	0.000	0.000	0.000
273	A	337	LYS	1	0.882	0.940	29.770	-9.084	-9.084	0.000	0.000	0.000	0.000
274	A	338	VAL	0	0.045	0.016	26.537	0.345	0.345	0.000	0.000	0.000	0.000
275	A	339	ARG	1	0.847	0.904	23.242	-10.866	-10.866	0.000	0.000	0.000	0.000
276	A	340	GLN	0	0.009	0.002	17.869	0.684	0.684	0.000	0.000	0.000	0.000
277	A	341	ALA	0	0.048	0.020	22.605	-0.432	-0.432	0.000	0.000	0.000	0.000
278	A	342	ALA	0	-0.041	-0.015	21.082	0.552	0.552	0.000	0.000	0.000	0.000
279	A	343	CYS	0	-0.015	-0.023	22.909	-0.485	-0.485	0.000	0.000	0.000	0.000
280	A	344	GLY	0	0.031	0.030	24.437	0.346	0.346	0.000	0.000	0.000	0.000
281	A	345	GLY	0	-0.063	-0.046	25.882	-0.258	-0.258	0.000	0.000	0.000	0.000
282	A	346	THR	0	-0.013	-0.015	28.856	-0.182	-0.182	0.000	0.000	0.000	0.000
283	A	347	GLY	0	0.009	0.024	28.945	-0.253	-0.253	0.000	0.000	0.000	0.000
284	A	348	CYS	0	-0.045	-0.002	27.176	0.183	0.183	0.000	0.000	0.000	0.000
285	A	349	ALA	0	0.037	0.005	23.928	-0.071	-0.071	0.000	0.000	0.000	0.000
286	A	350	VAL	0	-0.011	-0.004	25.035	0.143	0.143	0.000	0.000	0.000	0.000
287	A	351	LEU	0	-0.019	0.001	20.141	0.053	0.053	0.000	0.000	0.000	0.000
288	A	352	ASN	0	0.011	-0.004	24.272	0.306	0.306	0.000	0.000	0.000	0.000
289	A	353	GLY	0	-0.038	-0.031	25.064	0.418	0.418	0.000	0.000	0.000	0.000
290	A	354	GLU	-1	-0.882	-0.935	26.298	9.906	9.906	0.000	0.000	0.000	0.000
291	A	355	GLY	0	0.019	0.022	23.139	0.194	0.194	0.000	0.000	0.000	0.000
292	A	356	HIS	0	-0.009	-0.011	23.880	0.513	0.513	0.000	0.000	0.000	0.000
293	A	357	VAL	0	0.002	-0.008	22.542	0.077	0.077	0.000	0.000	0.000	0.000
294	A	358	PHE	0	-0.009	-0.010	25.534	-0.349	-0.349	0.000	0.000	0.000	0.000
295	A	359	VAL	0	-0.010	-0.005	26.576	0.285	0.285	0.000	0.000	0.000	0.000
296	A	360	TRP	0	-0.013	-0.013	28.741	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	361	GLY	0	0.017	0.029	30.797	0.324	0.324	0.000	0.000	0.000	0.000
298	A	362	TYR	0	0.061	0.011	32.581	-0.113	-0.113	0.000	0.000	0.000	0.000
299	A	363	GLY	0	0.007	0.011	31.193	0.292	0.292	0.000	0.000	0.000	0.000
300	A	364	ILE	0	-0.061	-0.019	28.770	-0.131	-0.131	0.000	0.000	0.000	0.000
301	A	365	LEU	0	0.044	0.014	28.259	0.448	0.448	0.000	0.000	0.000	0.000
302	A	366	GLY	0	0.042	0.017	27.575	0.316	0.316	0.000	0.000	0.000	0.000
303	A	367	LYS	1	0.808	0.893	28.417	-8.889	-8.889	0.000	0.000	0.000	0.000
304	A	368	GLY	0	0.015	0.001	31.234	-0.291	-0.291	0.000	0.000	0.000	0.000
305	A	369	PRO	0	-0.035	-0.047	33.139	0.015	0.015	0.000	0.000	0.000	0.000
306	A	370	ASN	0	-0.012	-0.002	35.435	-0.091	-0.091	0.000	0.000	0.000	0.000
307	A	371	LEU	0	-0.023	0.012	32.543	-0.166	-0.166	0.000	0.000	0.000	0.000
308	A	372	VAL	0	-0.008	-0.001	34.108	0.238	0.238	0.000	0.000	0.000	0.000
309	A	373	GLU	-1	-0.908	-0.969	35.000	7.708	7.708	0.000	0.000	0.000	0.000
310	A	374	SER	0	-0.002	-0.001	35.187	-0.194	-0.194	0.000	0.000	0.000	0.000
311	A	375	ALA	0	0.059	0.035	35.760	0.173	0.173	0.000	0.000	0.000	0.000
312	A	376	VAL	0	-0.028	-0.013	36.095	0.018	0.018	0.000	0.000	0.000	0.000
313	A	377	PRO	0	-0.059	-0.025	31.039	0.097	0.097	0.000	0.000	0.000	0.000
314	A	378	GLU	-1	-0.835	-0.908	32.139	8.326	8.326	0.000	0.000	0.000	0.000
315	A	379	MET	0	-0.034	-0.007	29.614	0.223	0.223	0.000	0.000	0.000	0.000
316	A	380	ILE	0	0.002	-0.009	25.495	-0.218	-0.218	0.000	0.000	0.000	0.000
317	A	381	PRO	0	-0.013	-0.012	28.413	0.130	0.130	0.000	0.000	0.000	0.000
318	A	382	PRO	0	0.090	0.041	26.429	0.301	0.301	0.000	0.000	0.000	0.000
319	A	383	THR	0	0.011	0.011	25.967	0.418	0.418	0.000	0.000	0.000	0.000
320	A	384	LEU	0	-0.051	-0.023	26.509	0.217	0.217	0.000	0.000	0.000	0.000
321	A	385	PHE	0	-0.038	-0.023	21.594	0.405	0.405	0.000	0.000	0.000	0.000
322	A	386	GLY	0	0.009	-0.005	21.791	0.658	0.658	0.000	0.000	0.000	0.000
323	A	387	LEU	0	-0.055	0.004	23.712	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	388	THR	0	-0.017	-0.026	26.015	-0.390	-0.390	0.000	0.000	0.000	0.000
325	A	389	GLU	-1	-0.892	-0.954	28.464	9.634	9.634	0.000	0.000	0.000	0.000
326	A	390	PHE	0	-0.064	-0.025	25.089	-0.077	-0.077	0.000	0.000	0.000	0.000
327	A	391	ASN	0	-0.094	-0.058	22.397	0.414	0.414	0.000	0.000	0.000	0.000
328	A	392	PRO	0	0.063	0.031	25.477	0.131	0.131	0.000	0.000	0.000	0.000
329	A	393	GLU	-1	-0.842	-0.916	21.908	13.242	13.242	0.000	0.000	0.000	0.000
330	A	394	ILE	0	-0.060	-0.012	20.415	0.578	0.578	0.000	0.000	0.000	0.000
331	A	395	GLN	0	-0.010	-0.003	21.112	-0.390	-0.390	0.000	0.000	0.000	0.000
332	A	396	VAL	0	-0.026	-0.006	18.847	0.934	0.934	0.000	0.000	0.000	0.000
333	A	397	SER	0	0.011	-0.001	15.150	-0.500	-0.500	0.000	0.000	0.000	0.000
334	A	398	ARG	1	0.831	0.899	13.198	-17.483	-17.483	0.000	0.000	0.000	0.000
335	A	399	ILE	0	-0.010	0.022	16.702	0.149	0.149	0.000	0.000	0.000	0.000
336	A	400	ARG	1	0.807	0.874	13.362	-16.836	-16.836	0.000	0.000	0.000	0.000
337	A	401	CYS	0	0.010	0.009	18.258	-0.243	-0.243	0.000	0.000	0.000	0.000
338	A	402	GLY	0	0.033	0.020	20.157	0.403	0.403	0.000	0.000	0.000	0.000
339	A	403	LEU	0	-0.024	-0.005	21.471	-0.383	-0.383	0.000	0.000	0.000	0.000
340	A	404	SER	0	-0.008	-0.014	24.640	-0.469	-0.469	0.000	0.000	0.000	0.000
341	A	405	HIS	0	-0.022	-0.002	18.781	-0.716	-0.716	0.000	0.000	0.000	0.000
342	A	406	PHE	0	0.015	0.006	21.470	0.096	0.096	0.000	0.000	0.000	0.000
343	A	407	ALA	0	0.006	-0.006	16.378	0.368	0.368	0.000	0.000	0.000	0.000
344	A	408	ALA	0	0.021	0.010	17.875	-0.333	-0.333	0.000	0.000	0.000	0.000
345	A	409	LEU	0	-0.021	-0.001	11.002	0.410	0.410	0.000	0.000	0.000	0.000
346	A	410	THR	0	0.049	0.025	15.350	-0.338	-0.338	0.000	0.000	0.000	0.000
347	A	411	ASN	0	-0.013	-0.020	15.357	1.344	1.344	0.000	0.000	0.000	0.000
348	A	412	LYS	1	0.876	0.936	16.178	-15.951	-15.951	0.000	0.000	0.000	0.000
349	A	413	GLY	0	0.040	0.032	12.157	0.790	0.790	0.000	0.000	0.000	0.000
350	A	414	GLU	-1	-0.867	-0.912	12.102	18.292	18.292	0.000	0.000	0.000	0.000
351	A	415	LEU	0	0.024	0.016	12.542	-0.458	-0.458	0.000	0.000	0.000	0.000
352	A	416	PHE	0	-0.012	-0.010	15.034	-0.385	-0.385	0.000	0.000	0.000	0.000
353	A	417	VAL	0	-0.018	-0.012	17.418	0.105	0.105	0.000	0.000	0.000	0.000
354	A	418	TRP	0	-0.008	-0.013	20.066	-0.149	-0.149	0.000	0.000	0.000	0.000
355	A	419	GLY	0	0.068	0.039	23.484	0.204	0.204	0.000	0.000	0.000	0.000
356	A	420	LYS	1	0.842	0.890	26.132	-9.839	-9.839	0.000	0.000	0.000	0.000
357	A	421	ASN	0	-0.021	-0.023	24.006	0.802	0.802	0.000	0.000	0.000	0.000
358	A	422	ILE	0	-0.010	-0.017	24.879	-0.396	-0.396	0.000	0.000	0.000	0.000
359	A	423	ARG	1	0.835	0.890	24.261	-10.347	-10.347	0.000	0.000	0.000	0.000
360	A	424	GLY	0	0.075	0.028	22.966	0.383	0.383	0.000	0.000	0.000	0.000
361	A	425	CYS	0	-0.019	0.024	20.096	0.619	0.619	0.000	0.000	0.000	0.000
362	A	426	LEU	0	0.042	0.024	19.113	0.608	0.608	0.000	0.000	0.000	0.000
363	A	427	GLY	0	0.002	0.014	17.617	0.588	0.588	0.000	0.000	0.000	0.000
364	A	428	ILE	0	0.010	-0.009	18.124	0.741	0.741	0.000	0.000	0.000	0.000
365	A	429	GLY	0	-0.022	-0.004	20.718	-0.424	-0.424	0.000	0.000	0.000	0.000
366	A	430	ARG	1	0.819	0.914	22.465	-11.691	-11.691	0.000	0.000	0.000	0.000
367	A	431	LEU	0	-0.004	-0.026	24.911	0.334	0.334	0.000	0.000	0.000	0.000
368	A	432	GLU	-1	-0.843	-0.908	27.085	10.571	10.571	0.000	0.000	0.000	0.000
369	A	433	ASP	-1	-0.790	-0.869	27.148	10.444	10.444	0.000	0.000	0.000	0.000
370	A	434	GLN	0	-0.009	0.001	24.393	-0.183	-0.183	0.000	0.000	0.000	0.000
371	A	435	TYR	0	0.038	0.013	27.271	0.069	0.069	0.000	0.000	0.000	0.000
372	A	436	PHE	0	-0.007	0.012	27.781	-0.268	-0.268	0.000	0.000	0.000	0.000
373	A	437	PRO	0	0.015	0.015	22.775	0.250	0.250	0.000	0.000	0.000	0.000
374	A	438	TRP	0	0.003	-0.001	21.260	-0.526	-0.526	0.000	0.000	0.000	0.000
375	A	439	ARG	1	0.867	0.932	14.763	-17.819	-17.819	0.000	0.000	0.000	0.000
376	A	440	VAL	0	-0.001	0.002	14.705	-0.329	-0.329	0.000	0.000	0.000	0.000
377	A	441	THR	0	-0.037	-0.023	14.775	0.870	0.870	0.000	0.000	0.000	0.000
378	A	442	MET	0	0.005	0.003	9.512	0.140	0.140	0.000	0.000	0.000	0.000
379	A	443	PRO	0	-0.051	-0.018	8.492	0.228	0.228	0.000	0.000	0.000	0.000
380	A	444	GLY	0	0.025	-0.002	6.465	6.461	6.461	0.000	0.000	0.000	0.000
381	A	445	GLU	-1	-0.934	-0.941	6.236	26.376	26.376	0.000	0.000	0.000	0.000
382	A	446	PRO	0	-0.040	-0.041	6.523	3.366	3.366	0.000	0.000	0.000	0.000
383	A	447	VAL	0	-0.012	-0.005	5.343	-0.447	-0.447	0.000	0.000	0.000	0.000
384	A	448	ASP	-1	-0.766	-0.864	7.956	17.058	17.058	0.000	0.000	0.000	0.000
385	A	449	VAL	0	-0.026	-0.012	9.121	1.485	1.485	0.000	0.000	0.000	0.000
386	A	450	ALA	0	-0.008	0.012	11.737	-0.863	-0.863	0.000	0.000	0.000	0.000
387	A	451	CYS	0	-0.022	-0.019	14.094	0.603	0.603	0.000	0.000	0.000	0.000
388	A	452	GLY	0	0.081	0.038	17.387	-0.376	-0.376	0.000	0.000	0.000	0.000
389	A	453	VAL	0	-0.014	-0.008	19.947	-0.248	-0.248	0.000	0.000	0.000	0.000
390	A	454	ASP	-1	-0.828	-0.927	22.639	11.733	11.733	0.000	0.000	0.000	0.000
391	A	455	HIS	0	-0.060	-0.027	16.789	-0.186	-0.186	0.000	0.000	0.000	0.000
392	A	456	MET	0	0.024	0.025	14.422	-0.558	-0.558	0.000	0.000	0.000	0.000
393	A	457	VAL	0	0.004	0.007	9.848	0.618	0.618	0.000	0.000	0.000	0.000
394	A	458	THR	0	-0.004	0.001	8.013	-0.794	-0.794	0.000	0.000	0.000	0.000
395	A	459	LEU	0	-0.031	-0.003	5.046	1.786	1.786	0.000	0.000	0.000	0.000
396	A	460	ALA	0	0.048	0.011	4.006	-1.934	-1.542	-0.001	-0.075	-0.316	0.000
397	A	461	LYS	1	0.925	0.917	1.910	-83.585	-86.016	21.148	-10.666	-8.051	0.001
398	A	462	SER	0	-0.017	-0.018	1.670	-36.682	-43.152	19.945	-6.274	-7.201	0.065

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:59:ASP)