FMO DATABASE

FMODB ID: Z6V5N

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	OptH
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	-5976928.969846
FMO2-HF: Nuclear repulsion	5826999.532215
FMO2-HF: Total energy	-149929.437631
FMO2-MP2: Total energy	-150371.766947

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.
-14.772	-5.254	9.487	-8.474	-10.533	-0.059

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 : 0.029 / q_NPA : 0.024

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	0.042	0.009	2.371	-1.134	0.808	0.634	-1.027	-1.549	0.006
4	A	5	ASN	0	-0.047	-0.033	2.096	1.284	1.278	6.689	-2.669	-4.015	-0.014
5	A	6	GLU	-1	-0.884	-0.949	2.738	-8.262	-4.714	0.378	-2.001	-1.925	-0.019
6	A	7	LEU	0	0.053	0.029	5.255	1.045	1.162	-0.001	-0.009	-0.107	0.000
7	A	8	LEU	0	-0.063	-0.008	6.556	0.550	0.550	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.917	0.940	6.716	1.030	1.030	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.759	-0.869	8.714	-1.188	-1.188	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.015	-0.006	11.044	0.248	0.248	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.058	-0.024	12.426	0.139	0.139	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.060	-0.009	13.504	0.072	0.072	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.009	-0.012	16.129	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.037	-0.029	19.523	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.013	-0.037	17.907	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	ASN	0	0.029	-0.001	19.236	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.077	-0.018	19.250	0.017	0.017	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.035	-0.026	13.467	0.036	0.036	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.097	0.075	15.054	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.686	0.823	11.683	0.483	0.483	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.090	0.014	9.815	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.054	-0.037	6.326	-0.499	-0.499	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.034	0.003	9.719	0.131	0.131	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.002	0.045	12.725	0.104	0.104	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.016	-0.003	12.153	0.090	0.090	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.074	0.036	11.835	0.073	0.073	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.043	0.009	14.213	0.108	0.108	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.809	0.918	17.406	0.473	0.473	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.034	-0.001	15.773	0.059	0.059	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.034	-0.066	17.416	0.044	0.044	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.050	-0.064	19.635	0.043	0.043	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.885	0.962	19.952	0.371	0.371	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.041	0.047	20.178	0.029	0.029	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.006	0.024	23.041	0.016	0.016	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.035	-0.026	26.134	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.014	-0.025	28.153	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.855	-0.923	30.528	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.095	-0.031	33.461	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.059	-0.032	31.840	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.046	0.020	34.971	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.009	-0.002	29.868	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.036	-0.028	32.486	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.927	0.956	25.700	0.218	0.218	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.003	0.008	28.730	0.018	0.018	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.079	0.029	27.409	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.026	-0.004	28.424	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.003	-0.014	28.758	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.004	0.008	30.384	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.001	0.009	32.216	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.005	-0.007	33.953	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.002	-0.004	33.415	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.015	-0.048	38.209	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.062	0.044	40.800	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.072	-0.016	43.295	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.955	0.980	46.651	0.067	0.067	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.022	-0.027	49.235	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.024	-0.018	52.989	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.002	0.006	55.900	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.019	-0.006	59.442	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.878	-0.953	61.624	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.016	0.010	62.943	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.958	-0.995	73.282	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	83	GLN	0	-0.032	-0.009	70.943	0.000	0.000	0.000	0.000	0.000	0.000
64	A	84	ILE	0	0.001	0.010	69.574	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	THR	0	0.038	0.005	71.019	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.957	-0.965	67.051	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	87	LEU	0	0.004	0.013	69.555	0.001	0.001	0.000	0.000	0.000	0.000
68	A	88	THR	0	0.038	-0.005	69.965	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	89	GLU	-1	-0.873	-0.967	72.305	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.909	-0.950	74.386	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	91	SER	0	-0.094	-0.025	74.076	0.001	0.001	0.000	0.000	0.000	0.000
72	A	92	LYS	1	0.958	0.965	74.408	0.031	0.031	0.000	0.000	0.000	0.000
73	A	93	LEU	0	-0.037	-0.011	76.798	0.000	0.000	0.000	0.000	0.000	0.000
74	A	94	THR	0	-0.083	-0.031	79.237	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.036	0.003	74.910	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	ASN	0	0.038	0.012	79.607	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	LYS	1	0.897	0.942	80.118	0.025	0.025	0.000	0.000	0.000	0.000
78	A	98	GLY	0	-0.103	-0.063	79.097	0.000	0.000	0.000	0.000	0.000	0.000
79	A	99	ASP	-1	-0.807	-0.873	77.718	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	100	LEU	0	-0.014	-0.021	71.757	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	101	PHE	0	0.013	-0.008	70.400	0.000	0.000	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.853	0.944	66.110	0.038	0.038	0.000	0.000	0.000	0.000
83	A	103	TYR	0	0.074	0.038	64.879	0.000	0.000	0.000	0.000	0.000	0.000
84	A	104	ASN	0	0.003	-0.013	61.103	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.004	-0.011	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.010	0.019	60.580	0.000	0.000	0.000	0.000	0.000	0.000
87	A	107	VAL	0	0.042	0.012	63.816	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	TYR	0	-0.041	-0.035	64.985	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.874	0.951	70.129	0.031	0.031	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.028	0.048	73.603	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.069	-0.047	75.118	0.000	0.000	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.959	-0.992	78.729	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.856	-0.959	81.124	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	114	THR	0	-0.004	0.006	81.938	0.000	0.000	0.000	0.000	0.000	0.000
95	A	115	PRO	0	-0.017	-0.001	77.800	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.003	-0.025	73.112	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.035	0.037	78.420	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.069	-0.054	80.433	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	ILE	0	-0.090	-0.025	75.107	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.887	-0.944	76.965	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.889	-0.945	71.705	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.061	-0.038	74.474	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.896	-0.931	67.778	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.016	-0.003	68.637	0.000	0.000	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.894	-0.955	63.026	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	126	LEU	0	0.025	0.031	66.854	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.026	0.000	68.773	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	LEU	0	-0.015	-0.018	67.370	0.001	0.001	0.000	0.000	0.000	0.000
109	A	129	GLN	0	-0.025	-0.023	63.371	0.001	0.001	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.005	0.001	68.620	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.011	0.006	71.730	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.070	-0.032	67.250	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.014	-0.005	69.646	0.000	0.000	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.063	-0.028	71.971	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	LEU	0	-0.017	-0.008	74.262	0.001	0.001	0.000	0.000	0.000	0.000
116	A	136	LYS	1	0.901	0.969	75.541	0.028	0.028	0.000	0.000	0.000	0.000
117	A	137	VAL	0	0.015	0.014	71.829	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.821	0.914	71.050	0.034	0.034	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.058	0.032	64.558	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	PHE	0	-0.015	-0.029	67.814	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	SER	0	-0.017	-0.007	64.744	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.935	-0.993	66.966	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.906	-0.920	66.255	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	156	ILE	0	-0.026	-0.015	62.962	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	ALA	0	-0.002	-0.002	61.078	0.001	0.001	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.889	-0.933	60.616	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	159	ALA	0	-0.065	-0.032	55.239	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.983	0.986	53.235	0.058	0.058	0.000	0.000	0.000	0.000
129	A	161	PHE	0	-0.017	-0.009	49.929	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	162	GLN	0	0.082	0.017	50.329	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.017	0.014	45.136	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	164	ASN	0	-0.047	-0.006	45.624	0.002	0.002	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.966	0.973	40.263	0.093	0.093	0.000	0.000	0.000	0.000
134	A	166	TRP	0	-0.044	-0.014	38.934	0.007	0.007	0.000	0.000	0.000	0.000
135	A	167	GLN	0	-0.046	-0.045	38.052	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	168	THR	0	0.056	0.046	35.214	0.004	0.004	0.000	0.000	0.000	0.000
137	A	169	ALA	0	-0.005	0.002	33.014	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	170	VAL	0	-0.035	-0.018	27.455	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	LYS	1	0.878	0.957	27.637	0.163	0.163	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.006	-0.021	24.038	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	173	ARG	1	0.860	0.930	23.534	0.199	0.199	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.925	0.956	17.853	0.305	0.305	0.000	0.000	0.000	0.000
143	A	175	LEU	0	0.016	0.020	18.639	0.026	0.026	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.941	0.971	17.612	0.126	0.126	0.000	0.000	0.000	0.000
145	A	177	THR	0	0.074	0.032	13.960	0.019	0.019	0.000	0.000	0.000	0.000
146	A	178	GLY	0	-0.040	-0.006	16.348	0.020	0.020	0.000	0.000	0.000	0.000
147	A	179	ILE	0	0.008	0.007	10.494	0.038	0.038	0.000	0.000	0.000	0.000
148	A	180	THR	0	0.059	0.009	11.855	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	181	VAL	0	0.017	-0.028	5.934	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.898	-0.933	6.729	0.146	0.146	0.000	0.000	0.000	0.000
151	A	183	LEU	0	0.054	0.046	8.249	0.070	0.070	0.000	0.000	0.000	0.000
152	A	184	ALA	0	-0.020	-0.014	6.871	0.005	0.005	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.037	-0.021	3.299	-0.642	-0.334	0.030	-0.087	-0.252	0.000
154	A	186	ASP	-1	-0.877	-0.945	4.671	0.069	0.156	-0.001	-0.006	-0.080	0.000
155	A	187	LEU	0	-0.021	-0.009	7.397	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.896	-0.949	2.515	-6.962	-3.440	1.758	-2.675	-2.605	-0.032
157	A	189	ALA	0	-0.035	-0.014	5.993	0.133	0.133	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.112	-0.066	7.724	0.036	0.036	0.000	0.000	0.000	0.000
159	A	191	GLY	0	0.076	0.031	10.125	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	192	PHE	0	-0.058	-0.032	11.156	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.944	-0.975	13.083	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	194	ALA	0	-0.047	-0.017	13.650	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	195	PRO	0	0.017	0.005	10.904	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	196	ASN	0	-0.040	-0.018	9.963	-0.102	-0.102	0.000	0.000	0.000	0.000
165	A	197	PHE	0	0.073	0.055	11.079	0.010	0.010	0.000	0.000	0.000	0.000
166	A	198	LEU	0	0.001	0.001	6.390	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	199	GLU	-1	-0.906	-0.978	10.306	-0.839	-0.839	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.833	-0.923	12.104	-0.403	-0.403	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.039	0.017	12.847	0.053	0.053	0.000	0.000	0.000	0.000
170	A	202	LEU	0	0.006	-0.002	10.197	0.024	0.024	0.000	0.000	0.000	0.000
171	A	203	ALA	0	0.000	0.001	14.671	0.056	0.056	0.000	0.000	0.000	0.000
172	A	204	THR	0	-0.015	-0.064	17.041	0.056	0.056	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.889	-0.943	16.298	-0.352	-0.352	0.000	0.000	0.000	0.000
174	A	206	MET	0	-0.086	-0.036	15.741	0.029	0.029	0.000	0.000	0.000	0.000
175	A	207	ALA	0	0.016	0.014	20.238	0.028	0.028	0.000	0.000	0.000	0.000
176	A	208	ASP	-1	-0.935	-0.960	22.527	-0.201	-0.201	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.866	-0.921	23.276	-0.179	-0.179	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.009	-0.003	23.430	0.019	0.019	0.000	0.000	0.000	0.000
179	A	211	ASN	0	0.014	-0.005	25.929	0.023	0.023	0.000	0.000	0.000	0.000
180	A	212	LYS	1	0.904	0.961	27.640	0.186	0.186	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.795	-0.882	28.969	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	214	ILE	0	-0.009	0.010	29.442	0.012	0.012	0.000	0.000	0.000	0.000
183	A	215	LEU	0	-0.010	0.002	32.226	0.011	0.011	0.000	0.000	0.000	0.000
184	A	216	GLN	0	-0.009	-0.003	33.096	0.007	0.007	0.000	0.000	0.000	0.000
185	A	217	SER	0	0.042	-0.028	34.250	0.009	0.009	0.000	0.000	0.000	0.000
186	A	218	LEU	0	-0.007	0.000	35.996	0.008	0.008	0.000	0.000	0.000	0.000
187	A	219	ILE	0	-0.031	0.002	37.817	0.008	0.008	0.000	0.000	0.000	0.000
188	A	220	THR	0	-0.079	-0.001	38.212	0.007	0.007	0.000	0.000	0.000	0.000
189	A	221	VAL	0	0.018	0.000	39.796	0.004	0.004	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.084	-0.069	41.564	0.004	0.004	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.840	0.953	43.966	0.068	0.068	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.974	0.988	47.235	0.058	0.058	0.000	0.000	0.000	0.000
193	A	225	TYR	0	0.033	-0.001	49.775	0.001	0.001	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.829	0.909	52.354	0.054	0.054	0.000	0.000	0.000	0.000
195	A	227	VAL	0	0.032	0.042	55.939	0.001	0.001	0.000	0.000	0.000	0.000
196	A	228	THR	0	0.079	0.037	58.135	0.000	0.000	0.000	0.000	0.000	0.000
197	A	229	GLY	0	0.028	0.026	60.790	0.001	0.001	0.000	0.000	0.000	0.000
198	A	230	ILE	0	-0.074	-0.047	54.644	0.000	0.000	0.000	0.000	0.000	0.000
199	A	231	THR	0	-0.041	-0.046	53.621	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.873	-0.928	56.452	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.058	-0.021	58.875	0.001	0.001	0.000	0.000	0.000	0.000
202	A	234	GLY	0	-0.022	-0.001	55.502	0.000	0.000	0.000	0.000	0.000	0.000
203	A	235	PHE	0	-0.035	-0.054	50.967	0.000	0.000	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.059	0.039	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.806	-0.877	52.090	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.054	-0.025	50.801	0.001	0.001	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.032	-0.053	51.555	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	240	TYR	0	-0.023	-0.020	53.275	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.016	0.003	56.584	0.001	0.001	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.012	-0.021	53.880	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	243	ALA	0	0.028	0.038	55.008	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	PRO	0	-0.022	-0.002	51.289	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.971	-0.993	51.817	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	246	ALA	0	0.012	-0.044	49.878	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	247	GLY	0	0.061	0.031	49.240	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.943	0.977	50.017	0.045	0.045	0.000	0.000	0.000	0.000
217	A	249	SER	0	0.008	0.001	52.512	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.064	0.035	45.884	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	TYR	0	0.051	-0.006	47.791	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.914	0.945	49.823	0.048	0.048	0.000	0.000	0.000	0.000
221	A	253	MET	0	0.011	0.019	50.743	0.001	0.001	0.000	0.000	0.000	0.000
222	A	254	VAL	0	0.011	0.001	46.163	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	255	CYS	0	-0.021	-0.017	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.820	-0.911	51.347	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	257	MET	0	-0.048	-0.007	46.880	0.001	0.001	0.000	0.000	0.000	0.000
226	A	258	VAL	0	0.031	0.013	47.687	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.021	-0.012	49.751	0.000	0.000	0.000	0.000	0.000	0.000
228	A	260	HIS	0	-0.020	-0.028	52.377	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	ILE	0	-0.020	0.011	47.579	0.000	0.000	0.000	0.000	0.000	0.000
230	A	262	GLN	0	-0.024	0.003	50.840	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	LYS	1	0.820	0.921	52.470	0.050	0.050	0.000	0.000	0.000	0.000
232	A	264	GLU	-1	-0.938	-0.980	53.330	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	265	SER	0	-0.033	-0.015	49.517	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	266	THR	0	0.011	0.004	51.249	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	267	TYR	0	0.021	-0.007	46.248	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	268	THR	0	-0.001	0.008	46.935	0.000	0.000	0.000	0.000	0.000	0.000
237	A	269	ALA	0	-0.036	-0.012	45.028	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	270	THR	0	0.047	0.027	40.028	0.002	0.002	0.000	0.000	0.000	0.000
239	A	271	PHE	0	0.004	0.006	38.458	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	272	CYS	0	-0.014	-0.001	39.788	0.006	0.006	0.000	0.000	0.000	0.000
241	A	273	VAL	0	0.041	0.038	36.531	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.024	0.028	38.509	0.006	0.006	0.000	0.000	0.000	0.000
243	A	275	SER	0	0.027	0.056	38.180	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.062	0.029	35.934	0.000	0.000	0.000	0.000	0.000	0.000
245	A	277	ARG	1	0.826	0.928	37.897	0.067	0.067	0.000	0.000	0.000	0.000
246	A	278	ALA	0	0.011	-0.017	41.363	0.002	0.002	0.000	0.000	0.000	0.000
247	A	279	ALA	0	0.026	0.012	39.281	0.002	0.002	0.000	0.000	0.000	0.000
248	A	280	ALA	0	0.013	-0.011	37.541	0.001	0.001	0.000	0.000	0.000	0.000
249	A	281	ILE	0	-0.017	-0.021	39.192	0.002	0.002	0.000	0.000	0.000	0.000
250	A	282	LEU	0	-0.008	0.012	42.552	0.002	0.002	0.000	0.000	0.000	0.000
251	A	283	ALA	0	0.059	0.025	43.913	0.002	0.002	0.000	0.000	0.000	0.000
252	A	284	ALA	0	-0.045	0.021	41.480	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.052	-0.012	43.619	0.003	0.003	0.000	0.000	0.000	0.000
254	A	286	GLY	0	-0.028	-0.012	46.453	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TRP	0	-0.035	-0.033	47.142	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	LEU	0	0.024	0.031	39.733	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	289	LYS	1	0.902	0.974	41.624	0.074	0.074	0.000	0.000	0.000	0.000
258	A	290	HIS	0	0.049	0.016	35.039	0.000	0.000	0.000	0.000	0.000	0.000
259	A	291	LYS	1	0.967	0.993	31.320	0.127	0.127	0.000	0.000	0.000	0.000
260	A	292	PRO	0	-0.151	-0.096	37.539	0.005	0.005	0.000	0.000	0.000	0.000
261	A	293	GLU	-1	-0.814	-0.941	39.581	-0.065	-0.065	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.924	-0.940	36.191	-0.086	-0.086	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.964	-0.980	33.253	-0.101	-0.101	0.000	0.000	0.000	0.000
264	A	296	LYS	1	0.920	0.981	35.099	0.076	0.076	0.000	0.000	0.000	0.000
265	A	297	TYR	0	-0.043	-0.024	35.377	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	LEU	0	0.020	-0.004	34.359	0.005	0.005	0.000	0.000	0.000	0.000
267	A	299	SER	0	0.033	0.038	30.217	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.056	-0.025	26.476	0.011	0.011	0.000	0.000	0.000	0.000
269	A	301	ASN	0	0.067	0.002	26.547	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	302	ALA	0	-0.117	-0.044	29.838	0.005	0.005	0.000	0.000	0.000	0.000
271	A	303	TYR	0	-0.062	-0.011	33.604	0.001	0.001	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.017	-0.009	34.924	0.002	0.002	0.000	0.000	0.000	0.000
273	A	305	PHE	0	0.030	0.010	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	306	LEU	0	0.011	0.003	40.311	0.005	0.005	0.000	0.000	0.000	0.000
275	A	307	ALA	0	-0.023	0.000	43.696	0.001	0.001	0.000	0.000	0.000	0.000
276	A	308	ASN	0	-0.100	-0.024	46.753	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	309	GLY	0	0.041	0.012	44.484	0.001	0.001	0.000	0.000	0.000	0.000
278	A	310	LEU	0	-0.012	0.017	42.431	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	311	PRO	0	-0.008	-0.004	37.251	0.002	0.002	0.000	0.000	0.000	0.000
280	A	312	LEU	0	0.017	-0.009	37.694	0.001	0.001	0.000	0.000	0.000	0.000
281	A	313	TYR	0	0.005	-0.008	32.642	0.000	0.000	0.000	0.000	0.000	0.000
282	A	314	CYS	0	-0.027	-0.007	33.990	0.009	0.009	0.000	0.000	0.000	0.000
283	A	315	ASP	-1	-0.720	-0.831	33.375	-0.126	-0.126	0.000	0.000	0.000	0.000
284	A	316	THR	0	-0.083	-0.087	31.832	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	317	ASN	0	0.030	0.004	29.169	0.012	0.012	0.000	0.000	0.000	0.000
286	A	318	SER	0	-0.035	0.008	33.355	0.003	0.003	0.000	0.000	0.000	0.000
287	A	319	PRO	0	-0.064	-0.021	36.307	0.004	0.004	0.000	0.000	0.000	0.000
288	A	320	LEU	0	-0.001	-0.020	39.369	0.004	0.004	0.000	0.000	0.000	0.000
289	A	321	ASP	-1	-0.872	-0.972	41.244	-0.069	-0.069	0.000	0.000	0.000	0.000
290	A	322	TYR	0	0.008	-0.066	37.320	0.005	0.005	0.000	0.000	0.000	0.000
291	A	323	VAL	0	-0.022	-0.031	42.549	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	324	ILE	0	0.009	0.004	39.919	0.003	0.003	0.000	0.000	0.000	0.000
293	A	325	VAL	0	-0.028	-0.014	42.367	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	326	GLY	0	0.067	0.016	42.167	0.002	0.002	0.000	0.000	0.000	0.000
295	A	327	VAL	0	-0.018	0.008	42.483	0.000	0.000	0.000	0.000	0.000	0.000
296	A	328	VAL	0	-0.020	0.004	36.688	0.001	0.001	0.000	0.000	0.000	0.000
297	A	329	GLU	-1	-0.893	-0.950	40.059	-0.095	-0.095	0.000	0.000	0.000	0.000
298	A	330	ASN	0	-0.024	-0.029	37.692	0.001	0.001	0.000	0.000	0.000	0.000
299	A	331	ILE	0	-0.009	0.019	41.191	0.005	0.005	0.000	0.000	0.000	0.000
300	A	332	GLY	0	-0.026	-0.019	41.139	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	333	GLU	-1	-0.951	-0.984	33.260	-0.152	-0.152	0.000	0.000	0.000	0.000
302	A	334	LYS	1	0.903	0.963	35.909	0.110	0.110	0.000	0.000	0.000	0.000
303	A	335	GLU	-1	-0.850	-0.947	34.241	-0.142	-0.142	0.000	0.000	0.000	0.000
304	A	336	ILE	0	-0.077	-0.034	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	337	VAL	0	-0.016	0.000	40.996	0.004	0.004	0.000	0.000	0.000	0.000
306	A	338	GLY	0	0.083	0.038	39.816	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	339	SER	0	-0.011	0.029	40.232	0.005	0.005	0.000	0.000	0.000	0.000
308	A	340	ILE	0	0.018	0.008	34.904	0.002	0.002	0.000	0.000	0.000	0.000
309	A	341	PHE	0	-0.026	-0.001	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	342	TYR	0	0.032	0.011	25.536	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	343	ALA	0	0.018	-0.004	30.643	0.001	0.001	0.000	0.000	0.000	0.000
312	A	344	PRO	0	-0.009	0.023	25.214	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	345	TYR	0	-0.020	-0.025	23.275	0.006	0.006	0.000	0.000	0.000	0.000
314	A	346	THR	0	-0.058	-0.029	23.113	-0.033	-0.033	0.000	0.000	0.000	0.000
315	A	347	GLU	-1	-0.810	-0.896	18.904	-0.377	-0.377	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.042	0.018	22.246	0.007	0.007	0.000	0.000	0.000	0.000
317	A	349	LEU	0	-0.032	-0.010	21.335	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	350	ASP	-1	-0.780	-0.908	16.271	-0.493	-0.493	0.000	0.000	0.000	0.000
319	A	351	LEU	0	-0.145	-0.046	18.922	0.011	0.011	0.000	0.000	0.000	0.000
320	A	352	ASP	-1	-0.869	-0.934	16.241	-0.366	-0.366	0.000	0.000	0.000	0.000
321	A	353	ASP	-1	-0.833	-0.917	17.358	-0.361	-0.361	0.000	0.000	0.000	0.000
322	A	354	PRO	0	-0.080	-0.037	19.276	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	355	GLU	-1	-0.804	-0.914	18.791	-0.354	-0.354	0.000	0.000	0.000	0.000
324	A	356	HIS	0	-0.005	0.028	20.490	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	357	VAL	0	0.104	0.067	15.872	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	358	GLY	0	0.006	-0.008	19.163	0.034	0.034	0.000	0.000	0.000	0.000
327	A	359	ALA	0	-0.013	0.012	20.185	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	360	PHE	0	0.032	0.013	17.219	0.027	0.027	0.000	0.000	0.000	0.000
329	A	361	LYS	1	0.828	0.920	14.832	0.458	0.458	0.000	0.000	0.000	0.000
330	A	362	VAL	0	0.054	0.045	9.830	0.076	0.076	0.000	0.000	0.000	0.000
331	A	363	VAL	0	-0.050	-0.049	12.374	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	364	VAL	0	0.018	0.004	11.059	-0.039	-0.039	0.000	0.000	0.000	0.000
333	A	365	ASP	-1	-0.920	-0.959	13.351	-0.177	-0.177	0.000	0.000	0.000	0.000
334	A	366	PRO	0	-0.027	-0.020	16.227	0.021	0.021	0.000	0.000	0.000	0.000
335	A	367	GLU	-1	-0.933	-0.953	18.401	-0.128	-0.128	0.000	0.000	0.000	0.000
336	A	368	SER	0	-0.043	-0.061	16.075	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	369	LEU	0	-0.040	-0.016	18.217	0.005	0.005	0.000	0.000	0.000	0.000
338	A	370	GLN	0	-0.062	-0.036	13.772	0.046	0.046	0.000	0.000	0.000	0.000
339	A	371	PRO	0	0.010	0.030	11.482	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	372	SER	0	0.038	0.026	11.834	0.003	0.003	0.000	0.000	0.000	0.000
341	A	373	ILE	0	-0.022	0.004	8.521	-0.067	-0.067	0.000	0.000	0.000	0.000
342	A	374	GLY	0	0.011	0.004	12.378	0.072	0.072	0.000	0.000	0.000	0.000
343	A	375	LEU	0	0.037	0.029	13.371	-0.082	-0.082	0.000	0.000	0.000	0.000
344	A	376	LEU	0	-0.130	-0.081	15.956	0.069	0.069	0.000	0.000	0.000	0.000
345	A	377	VAL	0	0.059	0.027	18.440	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	378	ARG	1	0.764	0.874	20.177	0.366	0.366	0.000	0.000	0.000	0.000
347	A	379	TYR	0	-0.010	-0.045	23.891	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	380	ALA	0	0.015	0.013	27.048	0.010	0.010	0.000	0.000	0.000	0.000
349	A	381	LEU	0	-0.048	-0.022	30.631	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	382	SER	0	-0.032	0.001	32.775	0.007	0.007	0.000	0.000	0.000	0.000
351	A	383	ALA	0	0.086	0.071	36.535	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	384	ASN	0	0.063	0.022	39.885	0.002	0.002	0.000	0.000	0.000	0.000
353	A	385	PRO	0	0.099	0.061	42.047	0.004	0.004	0.000	0.000	0.000	0.000
354	A	386	TYR	0	0.023	0.004	44.746	0.005	0.005	0.000	0.000	0.000	0.000
355	A	387	THR	0	-0.064	-0.051	45.126	0.003	0.003	0.000	0.000	0.000	0.000
356	A	388	VAL	0	-0.018	-0.014	47.177	0.003	0.003	0.000	0.000	0.000	0.000
357	A	389	ALA	0	-0.037	-0.014	48.546	0.003	0.003	0.000	0.000	0.000	0.000
358	A	390	LYS	1	0.857	0.958	50.535	0.056	0.056	0.000	0.000	0.000	0.000
359	A	391	ASP	-1	-0.852	-0.936	53.788	-0.056	-0.056	0.000	0.000	0.000	0.000
360	A	392	GLU	-1	-0.939	-0.995	49.515	-0.068	-0.068	0.000	0.000	0.000	0.000
361	A	393	LYS	1	0.941	0.970	50.367	0.052	0.052	0.000	0.000	0.000	0.000
362	A	394	GLU	-1	-0.846	-0.929	51.219	-0.059	-0.059	0.000	0.000	0.000	0.000
363	A	395	ALA	0	0.039	0.009	46.835	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	396	ARG	1	0.855	0.944	41.999	0.079	0.079	0.000	0.000	0.000	0.000
365	A	397	ILE	0	-0.032	-0.007	47.126	0.001	0.001	0.000	0.000	0.000	0.000
366	A	398	ILE	0	-0.045	-0.043	45.676	0.000	0.000	0.000	0.000	0.000	0.000
367	A	399	ASP	-1	-0.853	-0.925	39.073	-0.105	-0.105	0.000	0.000	0.000	0.000
368	A	400	GLY	0	0.053	0.011	40.574	0.002	0.002	0.000	0.000	0.000	0.000
369	A	401	GLY	0	0.005	-0.008	37.087	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	402	ASP	-1	-0.899	-0.940	37.911	-0.085	-0.085	0.000	0.000	0.000	0.000
371	A	403	MET	0	-0.039	-0.034	36.059	0.005	0.005	0.000	0.000	0.000	0.000
372	A	404	ASP	-1	-0.877	-0.926	40.132	-0.079	-0.079	0.000	0.000	0.000	0.000
373	A	405	LYS	1	0.766	0.895	43.264	0.078	0.078	0.000	0.000	0.000	0.000
374	A	406	MET	0	-0.082	-0.024	41.661	0.003	0.003	0.000	0.000	0.000	0.000
375	A	407	ALA	0	0.031	0.037	43.660	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	GLY	0	0.006	0.019	44.691	0.005	0.005	0.000	0.000	0.000	0.000
377	A	409	ARG	1	0.780	0.879	47.174	0.069	0.069	0.000	0.000	0.000	0.000
378	A	410	SER	0	0.061	-0.016	43.115	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	411	ASP	-1	-0.860	-0.940	45.965	-0.069	-0.069	0.000	0.000	0.000	0.000
380	A	412	LEU	0	-0.039	-0.015	43.907	0.001	0.001	0.000	0.000	0.000	0.000
381	A	413	SER	0	0.025	-0.003	41.945	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	414	VAL	0	-0.062	-0.009	44.308	0.003	0.003	0.000	0.000	0.000	0.000
383	A	415	LEU	0	0.047	0.044	42.371	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	416	LEU	0	-0.056	-0.033	45.475	0.004	0.004	0.000	0.000	0.000	0.000
385	A	417	GLY	0	0.001	0.006	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	418	VAL	0	0.015	-0.003	46.417	0.003	0.003	0.000	0.000	0.000	0.000
387	A	419	LYS	1	0.938	0.998	47.258	0.047	0.047	0.000	0.000	0.000	0.000
388	A	420	LEU	0	-0.010	-0.017	45.283	0.002	0.002	0.000	0.000	0.000	0.000
389	A	421	PRO	0	-0.002	-0.014	48.910	0.000	0.000	0.000	0.000	0.000	0.000
390	A	422	LYS	1	0.943	0.994	46.035	0.047	0.047	0.000	0.000	0.000	0.000

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