FMO DATABASE

FMODB ID: QYVGY

Calculation Name: 1YUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YUE

Chain ID: A

ChEMBL ID:

UniProt ID: P19896

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5975186.438981
FMO2-HF: Nuclear repulsion	5825250.172116
FMO2-HF: Total energy	-149936.266865
FMO2-MP2: Total energy	-150377.622109

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-19.396	-14.215	10.135	-7.455	-7.863	-0.07

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.004

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	4	ILE	0	0.032	0.009	3.788	-0.047	1.474	-0.005	-0.695	-0.822	0.004
4	A	5	ASN	0	-0.030	-0.034	2.494	-0.602	0.774	1.473	-1.004	-1.845	-0.011
5	A	6	GLU	-1	-0.879	-0.930	1.928	-13.593	-14.356	8.252	-4.051	-3.438	-0.048
6	A	7	LEU	0	0.051	0.030	5.156	1.193	1.311	-0.001	-0.009	-0.108	0.000
7	A	8	LEU	0	-0.022	0.006	7.624	0.592	0.592	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.909	0.945	6.666	1.218	1.218	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.753	-0.865	8.316	-1.608	-1.608	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.022	0.003	10.979	0.273	0.273	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.071	-0.038	12.489	0.157	0.157	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.027	0.008	13.839	0.091	0.091	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.005	-0.011	16.221	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.056	-0.032	19.579	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.052	0.029	17.826	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.052	-0.033	19.256	0.023	0.023	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.044	-0.013	19.527	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.014	-0.013	13.649	0.043	0.043	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.060	0.047	14.633	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.731	0.843	11.635	0.576	0.576	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.067	0.023	9.545	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.005	-0.019	5.882	0.233	0.233	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.012	-0.004	9.822	0.136	0.136	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.013	0.015	12.960	0.131	0.131	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.023	0.010	11.882	0.094	0.094	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.082	0.030	12.272	0.111	0.111	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.054	-0.023	14.363	0.125	0.125	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.794	0.865	17.375	0.527	0.527	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.029	0.007	15.709	0.070	0.070	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.006	-0.032	17.487	0.055	0.055	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.037	-0.045	19.724	0.055	0.055	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.863	0.932	19.448	0.435	0.435	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.017	0.035	20.312	0.031	0.031	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.009	0.012	23.525	0.015	0.015	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.031	-0.034	26.399	0.007	0.007	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.001	-0.025	27.996	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.805	-0.854	30.665	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.041	-0.002	33.700	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.061	-0.037	32.269	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.012	0.011	34.899	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.044	-0.041	30.015	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.050	-0.046	32.338	0.016	0.016	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.865	0.937	26.719	0.224	0.224	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.021	-0.006	28.521	0.021	0.021	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.075	0.039	27.315	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.028	-0.005	28.313	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.018	-0.006	29.112	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.014	-0.004	30.530	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.022	0.031	32.445	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.018	-0.022	33.958	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.029	0.022	34.000	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.013	-0.036	38.165	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.059	0.036	40.491	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.056	-0.020	43.114	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.889	0.957	46.622	0.079	0.079	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.007	-0.028	49.530	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.001	-0.003	53.395	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.035	0.028	56.383	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.014	0.016	60.028	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.825	-0.908	62.169	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.039	-0.001	62.939	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.952	-0.996	73.357	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	83	GLN	0	-0.071	-0.030	70.242	0.000	0.000	0.000	0.000	0.000	0.000
64	A	84	ILE	0	0.003	0.015	69.384	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	THR	0	0.049	0.022	70.641	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.832	-0.925	66.272	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	87	LEU	0	-0.016	0.028	69.702	0.002	0.002	0.000	0.000	0.000	0.000
68	A	88	THR	0	-0.011	-0.025	70.237	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	89	GLU	-1	-0.782	-0.891	72.626	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.868	-0.934	75.108	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	91	SER	0	-0.056	-0.037	74.087	0.001	0.001	0.000	0.000	0.000	0.000
72	A	92	LYS	1	0.854	0.915	74.298	0.036	0.036	0.000	0.000	0.000	0.000
73	A	93	LEU	0	-0.028	-0.005	76.561	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	THR	0	-0.106	-0.068	79.003	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.009	0.017	75.182	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.060	-0.052	79.818	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	LYS	1	0.853	0.909	80.320	0.028	0.028	0.000	0.000	0.000	0.000
78	A	98	GLY	0	0.003	0.004	78.907	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	ASP	-1	-0.799	-0.884	77.392	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	100	LEU	0	-0.042	-0.022	71.689	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	101	PHE	0	-0.009	-0.009	70.424	0.000	0.000	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.806	0.877	65.710	0.045	0.045	0.000	0.000	0.000	0.000
83	A	103	TYR	0	0.023	-0.024	64.531	0.001	0.001	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.031	-0.010	61.075	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.019	-0.029	58.680	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.022	0.016	60.763	0.000	0.000	0.000	0.000	0.000	0.000
87	A	107	VAL	0	0.027	0.011	63.646	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	TYR	0	-0.007	-0.013	65.175	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.856	0.933	70.028	0.036	0.036	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.006	0.020	73.624	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.026	-0.016	75.590	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.911	-0.930	78.750	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.832	-0.929	81.115	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	114	THR	0	-0.031	-0.004	82.122	0.001	0.001	0.000	0.000	0.000	0.000
95	A	115	PRO	0	0.020	0.013	77.701	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	PHE	0	0.018	-0.008	73.185	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.010	0.021	78.521	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.092	-0.052	80.248	0.001	0.001	0.000	0.000	0.000	0.000
99	A	119	ILE	0	-0.053	-0.020	75.185	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.901	-0.946	76.453	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.889	-0.930	71.767	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.080	-0.041	73.478	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.863	-0.947	67.936	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.004	0.014	68.366	0.000	0.000	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.822	-0.864	62.575	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.014	-0.014	66.723	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.054	0.019	68.621	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	LEU	0	-0.026	-0.008	67.442	0.001	0.001	0.000	0.000	0.000	0.000
109	A	129	GLN	0	-0.025	-0.020	63.894	0.001	0.001	0.000	0.000	0.000	0.000
110	A	130	ILE	0	0.013	-0.002	68.440	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.016	0.010	71.668	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.054	-0.021	67.404	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.042	-0.017	69.400	0.001	0.001	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.049	-0.024	71.802	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	LEU	0	-0.037	-0.018	74.199	0.001	0.001	0.000	0.000	0.000	0.000
116	A	136	LYS	1	0.854	0.918	75.415	0.031	0.031	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.015	-0.004	71.934	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.740	0.834	70.743	0.039	0.039	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.059	0.026	64.143	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	PHE	0	-0.020	-0.021	67.720	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	SER	0	-0.030	-0.032	64.651	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.817	-0.878	66.737	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.905	-0.921	66.148	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	156	ILE	0	-0.032	-0.023	63.008	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	ALA	0	0.014	0.008	61.495	0.001	0.001	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.896	-0.940	60.671	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	159	ALA	0	-0.036	-0.022	55.509	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.943	0.964	53.952	0.064	0.064	0.000	0.000	0.000	0.000
129	A	161	PHE	0	-0.018	-0.001	50.714	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	162	GLN	0	0.046	0.026	50.635	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	ILE	0	0.014	0.009	45.517	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	164	ASN	0	-0.029	-0.007	45.657	0.002	0.002	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.905	0.954	40.211	0.113	0.113	0.000	0.000	0.000	0.000
134	A	166	TRP	0	-0.016	-0.002	39.729	0.008	0.008	0.000	0.000	0.000	0.000
135	A	167	GLN	0	-0.016	-0.031	38.200	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	168	THR	0	0.021	0.017	35.637	0.006	0.006	0.000	0.000	0.000	0.000
137	A	169	ALA	0	-0.005	-0.005	33.277	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	170	VAL	0	-0.039	-0.019	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	LYS	1	0.806	0.911	28.627	0.190	0.190	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.004	-0.019	24.938	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	173	ARG	1	0.826	0.904	24.934	0.222	0.222	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.839	0.900	18.025	0.368	0.368	0.000	0.000	0.000	0.000
143	A	175	LEU	0	0.034	0.030	19.515	0.024	0.024	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.799	0.863	18.638	0.171	0.171	0.000	0.000	0.000	0.000
145	A	177	THR	0	0.018	-0.010	14.965	0.021	0.021	0.000	0.000	0.000	0.000
146	A	178	GLY	0	-0.025	-0.006	17.377	0.024	0.024	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.003	0.009	11.261	0.041	0.041	0.000	0.000	0.000	0.000
148	A	180	THR	0	0.018	-0.011	12.568	-0.068	-0.068	0.000	0.000	0.000	0.000
149	A	181	VAL	0	-0.020	-0.036	7.163	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.868	-0.933	7.415	0.071	0.071	0.000	0.000	0.000	0.000
151	A	183	LEU	0	0.045	0.034	8.033	0.081	0.081	0.000	0.000	0.000	0.000
152	A	184	ALA	0	-0.021	-0.017	7.466	0.002	0.002	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.024	0.004	3.388	-0.725	-0.454	0.016	-0.088	-0.200	0.000
154	A	186	ASP	-1	-0.873	-0.937	4.603	0.256	0.330	-0.001	-0.003	-0.069	0.000
155	A	187	LEU	0	-0.003	0.001	7.429	0.026	0.026	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.833	-0.911	2.924	-5.931	-3.347	0.401	-1.605	-1.381	-0.015
157	A	189	ALA	0	-0.053	-0.020	6.495	0.124	0.124	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.114	-0.081	8.182	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	191	GLY	0	0.052	0.029	9.901	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	192	PHE	0	-0.059	-0.041	11.159	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.956	-0.969	12.848	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	194	ALA	0	-0.038	-0.017	13.745	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	195	PRO	0	0.003	0.007	10.273	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	196	ASN	0	-0.040	-0.029	9.493	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	197	PHE	0	0.053	0.031	11.012	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	198	LEU	0	-0.004	-0.005	6.346	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	199	GLU	-1	-0.857	-0.943	10.274	-1.208	-1.208	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.817	-0.910	11.986	-0.464	-0.464	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.034	0.015	13.242	0.065	0.065	0.000	0.000	0.000	0.000
170	A	202	LEU	0	0.022	0.006	10.864	0.039	0.039	0.000	0.000	0.000	0.000
171	A	203	ALA	0	0.005	0.001	15.046	0.047	0.047	0.000	0.000	0.000	0.000
172	A	204	THR	0	-0.020	-0.034	17.265	0.070	0.070	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.943	-0.974	16.762	-0.401	-0.401	0.000	0.000	0.000	0.000
174	A	206	MET	0	-0.066	-0.031	16.109	0.037	0.037	0.000	0.000	0.000	0.000
175	A	207	ALA	0	0.006	0.013	20.682	0.027	0.027	0.000	0.000	0.000	0.000
176	A	208	ASP	-1	-0.804	-0.898	23.000	-0.187	-0.187	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.830	-0.899	23.787	-0.220	-0.220	0.000	0.000	0.000	0.000
178	A	210	ILE	0	-0.019	-0.013	24.780	0.022	0.022	0.000	0.000	0.000	0.000
179	A	211	ASN	0	0.030	0.018	26.529	0.021	0.021	0.000	0.000	0.000	0.000
180	A	212	LYS	1	0.824	0.894	28.091	0.210	0.210	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.779	-0.844	29.789	-0.176	-0.176	0.000	0.000	0.000	0.000
182	A	214	ILE	0	0.014	0.017	30.188	0.014	0.014	0.000	0.000	0.000	0.000
183	A	215	LEU	0	-0.003	0.002	32.068	0.012	0.012	0.000	0.000	0.000	0.000
184	A	216	GLN	0	-0.029	-0.009	34.060	0.011	0.011	0.000	0.000	0.000	0.000
185	A	217	SER	0	-0.001	-0.021	35.009	0.010	0.010	0.000	0.000	0.000	0.000
186	A	218	LEU	0	0.010	-0.001	36.256	0.009	0.009	0.000	0.000	0.000	0.000
187	A	219	ILE	0	-0.043	-0.012	37.802	0.009	0.009	0.000	0.000	0.000	0.000
188	A	220	THR	0	-0.028	-0.010	40.085	0.007	0.007	0.000	0.000	0.000	0.000
189	A	221	VAL	0	-0.004	0.005	41.201	0.005	0.005	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.062	-0.035	42.482	0.004	0.004	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.776	0.899	44.894	0.079	0.079	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.915	0.953	48.492	0.068	0.068	0.000	0.000	0.000	0.000
193	A	225	TYR	0	0.044	0.028	50.380	0.001	0.001	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.825	0.877	52.533	0.063	0.063	0.000	0.000	0.000	0.000
195	A	227	VAL	0	0.021	0.031	56.291	0.002	0.002	0.000	0.000	0.000	0.000
196	A	228	THR	0	0.051	0.010	58.738	0.000	0.000	0.000	0.000	0.000	0.000
197	A	229	GLY	0	0.021	0.029	61.193	0.000	0.000	0.000	0.000	0.000	0.000
198	A	230	ILE	0	-0.046	-0.032	55.282	0.000	0.000	0.000	0.000	0.000	0.000
199	A	231	THR	0	-0.060	-0.040	54.089	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.863	-0.931	56.969	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.047	-0.022	59.865	0.002	0.002	0.000	0.000	0.000	0.000
202	A	234	GLY	0	-0.013	-0.002	56.083	0.001	0.001	0.000	0.000	0.000	0.000
203	A	235	PHE	0	-0.048	-0.028	50.997	0.000	0.000	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.041	0.023	51.692	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.746	-0.834	52.335	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.008	-0.004	50.710	0.001	0.001	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.060	-0.057	51.587	0.000	0.000	0.000	0.000	0.000	0.000
208	A	240	TYR	0	-0.022	-0.027	53.411	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	ALA	0	0.012	0.017	56.869	0.002	0.002	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.028	-0.013	54.029	0.000	0.000	0.000	0.000	0.000	0.000
211	A	243	ALA	0	0.026	0.025	55.541	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	PRO	0	-0.021	-0.007	51.589	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.836	-0.914	52.421	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	246	ALA	0	0.046	0.029	50.114	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	247	GLY	0	0.051	0.002	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.832	0.910	50.044	0.049	0.049	0.000	0.000	0.000	0.000
217	A	249	SER	0	-0.022	-0.005	52.645	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.047	0.027	46.203	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	TYR	0	0.041	0.002	47.894	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.889	0.916	49.913	0.055	0.055	0.000	0.000	0.000	0.000
221	A	253	MET	0	0.010	0.024	50.751	0.001	0.001	0.000	0.000	0.000	0.000
222	A	254	VAL	0	0.020	0.014	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	255	CYS	0	-0.012	-0.004	49.077	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.811	-0.884	51.332	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	257	MET	0	-0.044	-0.020	46.757	0.001	0.001	0.000	0.000	0.000	0.000
226	A	258	VAL	0	0.001	0.002	47.143	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.032	-0.024	49.673	0.000	0.000	0.000	0.000	0.000	0.000
228	A	260	HIS	0	-0.031	-0.020	52.495	0.003	0.003	0.000	0.000	0.000	0.000
229	A	261	ILE	0	-0.014	0.004	47.534	0.000	0.000	0.000	0.000	0.000	0.000
230	A	262	GLN	0	0.010	-0.006	50.751	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	LYS	1	0.803	0.872	52.659	0.056	0.056	0.000	0.000	0.000	0.000
232	A	264	GLU	-1	-0.845	-0.899	53.146	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	265	SER	0	-0.039	-0.021	50.172	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	266	THR	0	0.025	0.033	51.220	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	267	TYR	0	0.000	-0.011	46.219	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	THR	0	-0.005	0.014	47.275	0.000	0.000	0.000	0.000	0.000	0.000
237	A	269	ALA	0	-0.029	-0.003	45.274	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	270	THR	0	0.011	-0.015	40.936	0.001	0.001	0.000	0.000	0.000	0.000
239	A	271	PHE	0	0.001	0.006	38.602	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	272	CYS	0	-0.054	-0.024	40.015	0.007	0.007	0.000	0.000	0.000	0.000
241	A	273	VAL	0	0.042	0.022	36.519	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.018	0.013	38.412	0.007	0.007	0.000	0.000	0.000	0.000
243	A	275	SER	0	-0.017	-0.018	38.100	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.067	0.014	36.129	0.002	0.002	0.000	0.000	0.000	0.000
245	A	277	ARG	1	0.755	0.857	38.157	0.077	0.077	0.000	0.000	0.000	0.000
246	A	278	ALA	0	0.027	0.004	41.703	0.004	0.004	0.000	0.000	0.000	0.000
247	A	279	ALA	0	0.008	0.007	39.872	0.003	0.003	0.000	0.000	0.000	0.000
248	A	280	ALA	0	0.009	0.001	37.526	0.002	0.002	0.000	0.000	0.000	0.000
249	A	281	ILE	0	0.008	0.010	39.374	0.001	0.001	0.000	0.000	0.000	0.000
250	A	282	LEU	0	0.013	0.026	42.574	0.003	0.003	0.000	0.000	0.000	0.000
251	A	283	ALA	0	0.053	0.022	43.429	0.003	0.003	0.000	0.000	0.000	0.000
252	A	284	ALA	0	-0.058	-0.010	41.339	0.002	0.002	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.025	-0.020	43.416	0.003	0.003	0.000	0.000	0.000	0.000
254	A	286	GLY	0	-0.028	-0.023	46.359	0.004	0.004	0.000	0.000	0.000	0.000
255	A	287	TRP	0	-0.056	-0.024	46.990	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	LEU	0	-0.002	0.014	39.633	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	289	LYS	1	0.839	0.912	40.556	0.086	0.086	0.000	0.000	0.000	0.000
258	A	290	HIS	0	0.046	0.016	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	291	LYS	1	0.937	0.974	30.800	0.143	0.143	0.000	0.000	0.000	0.000
260	A	292	PRO	0	-0.046	-0.011	37.407	0.006	0.006	0.000	0.000	0.000	0.000
261	A	293	GLU	-1	-0.798	-0.888	39.628	-0.071	-0.071	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.915	-0.958	35.365	-0.099	-0.099	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.953	-0.984	32.670	-0.114	-0.114	0.000	0.000	0.000	0.000
264	A	296	LYS	1	0.841	0.930	34.587	0.080	0.080	0.000	0.000	0.000	0.000
265	A	297	TYR	0	-0.061	-0.038	35.260	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	LEU	0	0.011	0.000	34.231	0.005	0.005	0.000	0.000	0.000	0.000
267	A	299	SER	0	-0.022	-0.021	30.248	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	300	GLN	0	0.014	-0.002	26.545	0.020	0.020	0.000	0.000	0.000	0.000
269	A	301	ASN	0	0.017	0.003	26.528	0.001	0.001	0.000	0.000	0.000	0.000
270	A	302	ALA	0	-0.031	-0.004	29.991	0.007	0.007	0.000	0.000	0.000	0.000
271	A	303	TYR	0	-0.063	-0.039	33.526	0.000	0.000	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.013	-0.015	35.035	0.005	0.005	0.000	0.000	0.000	0.000
273	A	305	PHE	0	0.026	0.016	37.700	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	306	LEU	0	-0.005	-0.007	40.386	0.005	0.005	0.000	0.000	0.000	0.000
275	A	307	ALA	0	-0.032	-0.023	43.587	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	ASN	0	-0.041	-0.023	46.650	0.000	0.000	0.000	0.000	0.000	0.000
277	A	309	GLY	0	0.001	0.008	44.660	0.002	0.002	0.000	0.000	0.000	0.000
278	A	310	LEU	0	-0.002	0.016	42.003	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	311	PRO	0	0.010	0.001	37.039	0.003	0.003	0.000	0.000	0.000	0.000
280	A	312	LEU	0	-0.006	-0.011	37.900	0.002	0.002	0.000	0.000	0.000	0.000
281	A	313	TYR	0	-0.026	-0.043	32.695	0.002	0.002	0.000	0.000	0.000	0.000
282	A	314	CYS	0	-0.027	-0.016	34.024	0.010	0.010	0.000	0.000	0.000	0.000
283	A	315	ASP	-1	-0.709	-0.796	33.269	-0.142	-0.142	0.000	0.000	0.000	0.000
284	A	316	THR	0	-0.073	-0.062	31.616	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	317	ASN	0	0.002	0.008	30.550	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	318	SER	0	0.007	-0.017	33.885	0.004	0.004	0.000	0.000	0.000	0.000
287	A	319	PRO	0	-0.070	-0.021	36.927	0.004	0.004	0.000	0.000	0.000	0.000
288	A	320	LEU	0	0.001	-0.027	39.768	0.005	0.005	0.000	0.000	0.000	0.000
289	A	321	ASP	-1	-0.841	-0.892	41.978	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	322	TYR	0	-0.015	-0.030	37.467	0.005	0.005	0.000	0.000	0.000	0.000
291	A	323	VAL	0	0.005	-0.009	42.661	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	324	ILE	0	0.018	0.009	40.074	0.003	0.003	0.000	0.000	0.000	0.000
293	A	325	VAL	0	-0.006	-0.001	42.906	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	326	GLY	0	0.058	0.023	42.878	0.002	0.002	0.000	0.000	0.000	0.000
295	A	327	VAL	0	-0.017	0.005	42.396	0.001	0.001	0.000	0.000	0.000	0.000
296	A	328	VAL	0	0.007	0.020	36.740	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	329	GLU	-1	-0.810	-0.901	40.015	-0.111	-0.111	0.000	0.000	0.000	0.000
298	A	330	ASN	0	-0.087	-0.059	38.998	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	331	ILE	0	-0.007	-0.004	40.901	0.007	0.007	0.000	0.000	0.000	0.000
300	A	332	GLY	0	0.008	0.013	40.415	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	333	GLU	-1	-0.884	-0.937	32.086	-0.185	-0.185	0.000	0.000	0.000	0.000
302	A	334	LYS	1	0.882	0.939	35.396	0.126	0.126	0.000	0.000	0.000	0.000
303	A	335	GLU	-1	-0.768	-0.861	34.011	-0.167	-0.167	0.000	0.000	0.000	0.000
304	A	336	ILE	0	-0.070	-0.038	38.119	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	337	VAL	0	0.015	0.014	41.164	0.005	0.005	0.000	0.000	0.000	0.000
306	A	338	GLY	0	0.083	0.026	40.265	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	339	SER	0	-0.012	0.021	40.895	0.005	0.005	0.000	0.000	0.000	0.000
308	A	340	ILE	0	-0.041	-0.021	35.700	0.002	0.002	0.000	0.000	0.000	0.000
309	A	341	PHE	0	0.008	0.013	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	342	TYR	0	0.039	0.009	26.421	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	343	ALA	0	0.002	-0.006	30.876	0.000	0.000	0.000	0.000	0.000	0.000
312	A	344	PRO	0	0.002	0.011	25.426	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	345	TYR	0	-0.048	-0.045	23.257	0.006	0.006	0.000	0.000	0.000	0.000
314	A	346	THR	0	-0.044	-0.033	22.395	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	347	GLU	-1	-0.795	-0.879	18.860	-0.439	-0.439	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.000	0.006	22.454	0.014	0.014	0.000	0.000	0.000	0.000
317	A	349	LEU	0	-0.024	-0.015	21.635	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	350	ASP	-1	-0.778	-0.917	15.780	-0.611	-0.611	0.000	0.000	0.000	0.000
319	A	351	LEU	0	-0.080	-0.028	18.755	0.003	0.003	0.000	0.000	0.000	0.000
320	A	352	ASP	-1	-0.960	-0.958	15.335	-0.409	-0.409	0.000	0.000	0.000	0.000
321	A	353	ASP	-1	-0.816	-0.887	17.084	-0.425	-0.425	0.000	0.000	0.000	0.000
322	A	354	PRO	0	-0.044	-0.023	18.991	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	355	GLU	-1	-0.792	-0.890	18.401	-0.424	-0.424	0.000	0.000	0.000	0.000
324	A	356	HIS	0	-0.001	0.006	20.670	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	357	VAL	0	0.059	0.041	16.143	0.002	0.002	0.000	0.000	0.000	0.000
326	A	358	GLY	0	0.006	0.005	19.055	0.049	0.049	0.000	0.000	0.000	0.000
327	A	359	ALA	0	0.016	0.033	20.188	0.007	0.007	0.000	0.000	0.000	0.000
328	A	360	PHE	0	0.036	0.009	17.881	0.032	0.032	0.000	0.000	0.000	0.000
329	A	361	LYS	1	0.802	0.892	15.289	0.492	0.492	0.000	0.000	0.000	0.000
330	A	362	VAL	0	0.040	0.019	10.794	0.077	0.077	0.000	0.000	0.000	0.000
331	A	363	VAL	0	-0.028	-0.023	13.241	-0.024	-0.024	0.000	0.000	0.000	0.000
332	A	364	VAL	0	0.021	0.007	11.716	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	365	ASP	-1	-0.845	-0.903	14.017	-0.224	-0.224	0.000	0.000	0.000	0.000
334	A	366	PRO	0	-0.003	-0.007	16.969	0.026	0.026	0.000	0.000	0.000	0.000
335	A	367	GLU	-1	-0.907	-0.933	18.958	-0.168	-0.168	0.000	0.000	0.000	0.000
336	A	368	SER	0	-0.041	-0.034	17.150	0.006	0.006	0.000	0.000	0.000	0.000
337	A	369	LEU	0	-0.017	-0.014	18.490	0.005	0.005	0.000	0.000	0.000	0.000
338	A	370	GLN	0	-0.036	-0.007	14.615	0.025	0.025	0.000	0.000	0.000	0.000
339	A	371	PRO	0	0.026	0.025	12.144	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	372	SER	0	0.033	0.017	12.550	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	373	ILE	0	-0.003	0.015	9.264	-0.055	-0.055	0.000	0.000	0.000	0.000
342	A	374	GLY	0	0.054	0.032	13.345	0.074	0.074	0.000	0.000	0.000	0.000
343	A	375	LEU	0	0.036	0.021	13.978	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	376	LEU	0	-0.071	-0.028	17.033	0.080	0.080	0.000	0.000	0.000	0.000
345	A	377	VAL	0	0.049	0.027	19.495	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	378	ARG	1	0.753	0.862	20.477	0.424	0.424	0.000	0.000	0.000	0.000
347	A	379	TYR	0	0.039	-0.017	24.661	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	380	ALA	0	-0.006	0.011	27.862	0.012	0.012	0.000	0.000	0.000	0.000
349	A	381	LEU	0	-0.021	-0.016	31.663	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	382	SER	0	-0.029	-0.005	33.632	0.009	0.009	0.000	0.000	0.000	0.000
351	A	383	ALA	0	0.086	0.047	37.400	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	384	ASN	0	0.021	-0.004	40.771	0.001	0.001	0.000	0.000	0.000	0.000
353	A	385	PRO	0	0.081	0.030	42.805	0.005	0.005	0.000	0.000	0.000	0.000
354	A	386	TYR	0	-0.019	-0.008	45.691	0.003	0.003	0.000	0.000	0.000	0.000
355	A	387	THR	0	-0.041	-0.012	45.881	0.004	0.004	0.000	0.000	0.000	0.000
356	A	388	VAL	0	0.030	0.004	48.294	0.004	0.004	0.000	0.000	0.000	0.000
357	A	389	ALA	0	-0.043	-0.004	49.513	0.004	0.004	0.000	0.000	0.000	0.000
358	A	390	LYS	1	0.812	0.880	51.292	0.066	0.066	0.000	0.000	0.000	0.000
359	A	391	ASP	-1	-0.837	-0.917	53.908	-0.066	-0.066	0.000	0.000	0.000	0.000
360	A	392	GLU	-1	-0.827	-0.917	50.022	-0.075	-0.075	0.000	0.000	0.000	0.000
361	A	393	LYS	1	0.797	0.889	50.621	0.066	0.066	0.000	0.000	0.000	0.000
362	A	394	GLU	-1	-0.770	-0.885	51.547	-0.071	-0.071	0.000	0.000	0.000	0.000
363	A	395	ALA	0	-0.005	-0.003	47.746	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	396	ARG	1	0.770	0.881	41.707	0.097	0.097	0.000	0.000	0.000	0.000
365	A	397	ILE	0	-0.035	-0.007	47.042	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	398	ILE	0	-0.032	-0.006	46.437	0.000	0.000	0.000	0.000	0.000	0.000
367	A	399	ASP	-1	-0.758	-0.863	40.078	-0.122	-0.122	0.000	0.000	0.000	0.000
368	A	400	GLY	0	0.052	0.028	41.059	0.003	0.003	0.000	0.000	0.000	0.000
369	A	401	GLY	0	0.016	0.000	38.157	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	402	ASP	-1	-0.890	-0.919	38.869	-0.097	-0.097	0.000	0.000	0.000	0.000
371	A	403	MET	0	0.037	0.008	37.199	0.006	0.006	0.000	0.000	0.000	0.000
372	A	404	ASP	-1	-0.901	-0.947	41.419	-0.093	-0.093	0.000	0.000	0.000	0.000
373	A	405	LYS	1	0.773	0.867	44.555	0.092	0.092	0.000	0.000	0.000	0.000
374	A	406	MET	0	-0.074	-0.017	42.455	0.002	0.002	0.000	0.000	0.000	0.000
375	A	407	ALA	0	0.025	0.025	44.826	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	GLY	0	-0.017	0.000	45.721	0.005	0.005	0.000	0.000	0.000	0.000
377	A	409	ARG	1	0.728	0.833	47.403	0.081	0.081	0.000	0.000	0.000	0.000
378	A	410	SER	0	0.035	0.006	43.890	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	411	ASP	-1	-0.817	-0.900	46.520	-0.079	-0.079	0.000	0.000	0.000	0.000
380	A	412	LEU	0	0.000	0.006	44.163	0.002	0.002	0.000	0.000	0.000	0.000
381	A	413	SER	0	-0.001	-0.018	42.618	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	414	VAL	0	-0.029	-0.001	44.983	0.003	0.003	0.000	0.000	0.000	0.000
383	A	415	LEU	0	0.008	0.006	43.013	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	416	LEU	0	-0.017	-0.021	46.312	0.005	0.005	0.000	0.000	0.000	0.000
385	A	417	GLY	0	0.013	0.010	46.536	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	418	VAL	0	0.020	0.004	47.152	0.003	0.003	0.000	0.000	0.000	0.000
387	A	419	LYS	1	0.798	0.907	47.764	0.052	0.052	0.000	0.000	0.000	0.000
388	A	420	LEU	0	0.031	0.006	45.183	0.002	0.002	0.000	0.000	0.000	0.000
389	A	421	PRO	0	0.024	0.001	49.001	0.001	0.001	0.000	0.000	0.000	0.000
390	A	422	LYS	1	0.965	1.013	46.159	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)