FMO DATABASE

FMODB ID: MVMLZ

Calculation Name: 5WYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WYL

Chain ID: A

ChEMBL ID:

UniProt ID: G0S5L1

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6497164.368904
FMO2-HF: Nuclear repulsion	6337261.724739
FMO2-HF: Total energy	-159902.644166
FMO2-MP2: Total energy	-160370.925139

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:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
-3.497	0.866	0.385	-1.856	-2.891	0.006

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	29	HIS	0	-0.005	-0.007	2.580	-2.805	0.128	0.206	-1.347	-1.791	0.004
4	A	30	SER	0	-0.038	-0.015	3.169	-1.209	-0.535	0.014	-0.189	-0.499	0.000
5	A	31	LYS	1	0.863	0.938	4.994	-0.064	0.040	-0.001	-0.010	-0.093	0.000
6	A	32	SER	0	0.024	-0.026	7.852	0.179	0.179	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.032	-0.027	10.964	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	34	ILE	0	-0.059	-0.017	13.822	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	35	TRP	0	-0.014	-0.006	11.654	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.835	-0.910	11.175	0.051	0.051	0.000	0.000	0.000	0.000
11	A	37	PRO	0	0.044	0.000	6.716	0.091	0.091	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.900	0.946	5.266	0.589	0.589	0.000	0.000	0.000	0.000
13	A	39	VAL	0	0.034	0.024	9.060	0.079	0.079	0.000	0.000	0.000	0.000
14	A	40	ALA	0	-0.014	0.000	7.624	0.117	0.117	0.000	0.000	0.000	0.000
15	A	41	VAL	0	-0.062	-0.049	3.061	-0.471	0.181	0.166	-0.310	-0.508	0.002
16	A	42	SER	0	-0.049	-0.023	5.520	0.260	0.260	0.000	0.000	0.000	0.000
17	A	43	GLN	0	0.054	0.055	8.625	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	44	THR	0	0.023	-0.019	9.480	0.253	0.253	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.041	-0.008	7.980	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.062	0.044	12.560	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.805	-0.866	14.074	0.489	0.489	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.026	-0.009	10.198	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	49	TYR	0	-0.001	-0.001	14.830	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	50	SER	0	0.005	0.004	17.272	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	51	GLN	0	-0.015	-0.010	16.410	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	52	CYS	0	-0.063	-0.048	16.614	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	53	TYR	0	-0.053	-0.041	19.511	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	54	GLU	-1	-0.879	-0.945	22.062	0.134	0.134	0.000	0.000	0.000	0.000
29	A	55	GLY	0	-0.071	-0.033	23.010	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	56	PHE	0	0.005	-0.006	23.026	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.897	0.931	24.848	-0.123	-0.123	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.902	-0.949	27.480	0.071	0.071	0.000	0.000	0.000	0.000
33	A	59	LEU	0	-0.078	-0.040	25.091	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	60	CYS	0	-0.103	-0.051	28.209	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	61	HIS	0	-0.018	0.001	30.913	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.033	-0.004	30.983	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.783	-0.861	32.317	0.050	0.050	0.000	0.000	0.000	0.000
38	A	64	SER	0	0.084	0.036	32.498	0.005	0.005	0.000	0.000	0.000	0.000
39	A	65	ARG	1	0.832	0.896	32.818	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	66	PHE	0	-0.003	-0.012	26.894	0.002	0.002	0.000	0.000	0.000	0.000
41	A	67	VAL	0	0.045	0.018	28.541	0.008	0.008	0.000	0.000	0.000	0.000
42	A	68	PRO	0	0.004	0.003	29.819	0.005	0.005	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.034	-0.024	24.789	0.004	0.004	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.772	-0.861	24.992	0.132	0.132	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.003	0.012	26.141	0.007	0.007	0.000	0.000	0.000	0.000
46	A	72	THR	0	-0.045	-0.031	24.123	0.002	0.002	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.047	-0.017	19.981	0.012	0.012	0.000	0.000	0.000	0.000
48	A	74	PHE	0	0.038	0.012	19.812	0.024	0.024	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.026	0.045	21.804	0.004	0.004	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.064	0.042	21.135	0.019	0.019	0.000	0.000	0.000	0.000
51	A	77	GLN	0	0.049	0.012	20.358	0.029	0.029	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.044	-0.030	18.256	0.024	0.024	0.000	0.000	0.000	0.000
53	A	79	GLN	0	-0.005	-0.028	15.634	0.045	0.045	0.000	0.000	0.000	0.000
54	A	80	GLU	-1	-0.905	-0.943	14.284	0.413	0.413	0.000	0.000	0.000	0.000
55	A	81	VAL	0	-0.085	-0.021	15.102	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.809	-0.897	11.384	0.348	0.348	0.000	0.000	0.000	0.000
57	A	83	ARG	1	0.800	0.864	13.227	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.094	-0.072	11.250	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	85	GLN	0	-0.033	-0.011	14.466	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	86	MET	0	-0.048	0.006	17.385	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	87	THR	0	0.000	-0.040	19.711	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	88	ALA	0	0.012	-0.005	21.607	0.004	0.004	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.934	-0.967	23.185	0.059	0.059	0.000	0.000	0.000	0.000
64	A	90	GLU	-1	-0.746	-0.841	22.301	0.091	0.091	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.049	-0.023	17.749	0.015	0.015	0.000	0.000	0.000	0.000
66	A	92	ALA	0	0.048	0.037	20.803	0.003	0.003	0.000	0.000	0.000	0.000
67	A	93	ALA	0	0.007	-0.003	23.712	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	94	LEU	0	-0.071	-0.043	17.097	0.003	0.003	0.000	0.000	0.000	0.000
69	A	95	ASP	-1	-0.761	-0.861	19.530	0.078	0.078	0.000	0.000	0.000	0.000
70	A	96	LYS	1	0.854	0.936	21.763	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	97	ARG	1	0.978	0.985	22.002	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	98	VAL	0	0.036	0.025	18.721	0.003	0.003	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.811	-0.892	21.907	0.043	0.043	0.000	0.000	0.000	0.000
74	A	100	SER	0	-0.064	-0.033	24.299	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	101	PHE	0	0.063	0.021	22.400	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.026	-0.013	20.385	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	103	HIS	1	0.840	0.917	24.347	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.031	0.010	27.817	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	105	VAL	0	-0.010	-0.016	23.398	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.066	0.041	26.876	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	107	SER	0	-0.031	0.001	27.809	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.854	0.905	28.548	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.022	0.024	23.132	0.006	0.006	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.928	0.962	25.107	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	111	LEU	0	-0.006	0.004	27.222	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	112	MET	0	0.071	0.032	20.771	0.010	0.010	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.032	0.014	22.764	0.014	0.014	0.000	0.000	0.000	0.000
88	A	114	ALA	0	0.044	0.027	23.522	0.011	0.011	0.000	0.000	0.000	0.000
89	A	115	ILE	0	-0.024	-0.011	18.901	0.010	0.010	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.917	0.956	18.959	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.007	0.015	18.691	0.028	0.028	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.001	-0.021	17.664	0.013	0.013	0.000	0.000	0.000	0.000
93	A	119	GLU	-1	-0.744	-0.829	12.710	0.435	0.435	0.000	0.000	0.000	0.000
94	A	120	TRP	0	0.029	0.025	13.985	0.080	0.080	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.001	0.000	14.428	0.031	0.031	0.000	0.000	0.000	0.000
96	A	122	ILE	0	-0.049	-0.031	11.336	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.781	0.885	7.847	-1.114	-1.114	0.000	0.000	0.000	0.000
98	A	124	ARG	1	0.855	0.942	9.590	-0.351	-0.351	0.000	0.000	0.000	0.000
99	A	125	PHE	0	-0.020	-0.014	12.009	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.891	0.947	7.332	-0.329	-0.329	0.000	0.000	0.000	0.000
101	A	127	ILE	0	0.054	0.026	11.552	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	128	HIS	0	-0.021	-0.008	8.926	0.014	0.014	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.908	-0.953	8.537	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.018	-0.018	11.939	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	131	ASN	0	0.013	-0.009	16.158	0.011	0.011	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.008	0.009	16.587	0.004	0.004	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.043	0.015	18.451	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	134	THR	0	-0.029	-0.031	22.184	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.021	0.020	16.862	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	LEU	0	0.003	0.005	20.045	0.000	0.000	0.000	0.000	0.000	0.000
111	A	137	ALA	0	-0.025	-0.006	22.248	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	138	THR	0	-0.035	-0.025	23.667	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	PHE	0	0.015	-0.005	20.534	0.001	0.001	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.019	0.020	24.512	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	141	PRO	0	-0.020	-0.024	26.822	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	142	TYR	0	-0.080	-0.060	26.132	0.000	0.000	0.000	0.000	0.000	0.000
117	A	143	HIS	0	-0.026	-0.018	25.832	0.002	0.002	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.028	-0.017	26.612	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	145	ILE	0	-0.015	0.000	24.567	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	PRO	0	0.074	0.018	22.864	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	147	ALA	0	0.055	0.029	20.387	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	148	PHE	0	0.008	0.021	19.849	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	VAL	0	0.014	0.002	19.363	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	150	THR	0	-0.001	0.002	15.502	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	151	LEU	0	0.038	0.026	15.457	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.019	-0.014	15.682	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	153	SER	0	-0.068	-0.025	14.244	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	154	ILE	0	-0.046	-0.036	10.923	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.003	0.014	11.509	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.004	0.012	10.695	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.064	0.011	12.537	0.047	0.047	0.000	0.000	0.000	0.000
132	A	158	GLN	0	-0.053	-0.017	14.069	0.044	0.044	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.920	0.956	13.467	0.108	0.108	0.000	0.000	0.000	0.000
134	A	160	ILE	0	-0.042	0.002	16.471	0.023	0.023	0.000	0.000	0.000	0.000
135	A	161	PRO	0	0.014	0.010	19.138	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	162	ILE	0	0.060	0.019	22.458	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	163	GLU	-1	-0.858	-0.928	25.116	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	164	TYR	0	-0.019	-0.039	23.238	0.005	0.005	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.853	0.900	20.199	0.112	0.112	0.000	0.000	0.000	0.000
140	A	166	PHE	0	0.010	0.012	24.050	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.003	-0.007	22.766	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	ASP	-1	-0.780	-0.849	20.911	-0.137	-0.137	0.000	0.000	0.000	0.000
143	A	169	PRO	0	0.031	0.002	21.895	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	170	TYR	0	0.024	0.020	23.427	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	171	ILE	0	0.000	0.004	17.142	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.823	0.901	18.433	0.147	0.147	0.000	0.000	0.000	0.000
147	A	173	SER	0	-0.036	-0.022	20.114	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	174	LEU	0	-0.010	0.004	16.204	0.007	0.007	0.000	0.000	0.000	0.000
149	A	175	THR	0	0.006	0.009	20.665	0.014	0.014	0.000	0.000	0.000	0.000
150	A	176	PRO	0	0.009	-0.010	24.189	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	177	PRO	0	-0.022	0.015	24.898	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	178	PRO	0	0.038	0.016	27.818	0.007	0.007	0.000	0.000	0.000	0.000
153	A	179	ARG	1	0.874	0.896	31.502	0.006	0.006	0.000	0.000	0.000	0.000
154	A	180	ALA	0	0.024	0.002	33.495	0.000	0.000	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.002	0.008	30.625	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	182	ILE	0	0.008	0.004	28.993	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.024	0.020	31.969	0.000	0.000	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.009	0.016	35.069	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	GLN	0	0.021	0.010	29.795	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.014	-0.011	33.364	0.000	0.000	0.000	0.000	0.000	0.000
161	A	187	THR	0	-0.064	-0.051	34.779	0.002	0.002	0.000	0.000	0.000	0.000
162	A	188	ASN	0	-0.020	-0.005	35.897	0.002	0.002	0.000	0.000	0.000	0.000
163	A	189	ARG	1	0.894	0.951	32.659	0.033	0.033	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.031	0.010	34.098	0.001	0.001	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.842	-0.913	30.515	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	192	LEU	0	0.038	0.025	28.397	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.020	0.008	31.212	0.004	0.004	0.000	0.000	0.000	0.000
168	A	194	SER	0	-0.003	0.000	33.485	0.005	0.005	0.000	0.000	0.000	0.000
169	A	195	ALA	0	-0.024	-0.010	28.701	0.004	0.004	0.000	0.000	0.000	0.000
170	A	196	ILE	0	0.034	0.003	30.407	0.005	0.005	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.023	-0.010	31.862	0.004	0.004	0.000	0.000	0.000	0.000
172	A	198	ARG	1	0.946	0.977	29.996	0.004	0.004	0.000	0.000	0.000	0.000
173	A	199	TYR	0	0.024	0.007	26.375	0.002	0.002	0.000	0.000	0.000	0.000
174	A	200	THR	0	0.013	-0.025	31.084	0.004	0.004	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.002	-0.005	33.919	0.003	0.003	0.000	0.000	0.000	0.000
176	A	202	ASP	-1	-0.875	-0.908	31.406	0.022	0.022	0.000	0.000	0.000	0.000
177	A	203	SER	0	0.003	0.005	31.852	0.004	0.004	0.000	0.000	0.000	0.000
178	A	204	CYS	0	-0.097	-0.038	33.450	0.001	0.001	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.824	0.882	34.941	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	206	ALA	0	-0.030	0.002	33.526	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.798	0.878	35.461	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	208	GLN	0	-0.054	-0.039	29.768	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	GLU	-1	-0.811	-0.892	33.032	0.029	0.029	0.000	0.000	0.000	0.000
184	A	210	TYR	0	0.029	0.009	30.215	0.002	0.002	0.000	0.000	0.000	0.000
185	A	211	PRO	0	0.063	0.017	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.017	0.009	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	213	LEU	0	0.019	0.024	31.457	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	214	ILE	0	-0.005	0.004	34.287	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	215	SER	0	-0.019	-0.018	37.608	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	216	PHE	0	-0.014	0.003	30.912	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	217	TRP	0	0.013	-0.006	35.340	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.037	0.019	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.002	-0.006	38.927	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	220	ILE	0	-0.026	-0.018	33.816	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	221	MET	0	0.001	0.014	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	222	ALA	0	-0.015	-0.005	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.789	-0.875	39.795	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	224	ALA	0	0.012	0.024	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.016	0.006	40.280	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ASN	0	0.014	0.014	43.381	0.001	0.001	0.000	0.000	0.000	0.000
201	A	227	GLY	0	0.004	-0.013	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.023	-0.032	39.053	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	ILE	0	0.000	0.009	43.800	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.843	-0.911	46.751	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	231	LYS	1	0.840	0.936	43.099	0.017	0.017	0.000	0.000	0.000	0.000
206	A	232	MET	0	-0.037	-0.001	46.095	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.918	0.964	48.690	0.011	0.011	0.000	0.000	0.000	0.000
208	A	248	LEU	0	0.048	0.009	43.760	0.000	0.000	0.000	0.000	0.000	0.000
209	A	249	GLN	0	-0.007	-0.009	45.054	0.002	0.002	0.000	0.000	0.000	0.000
210	A	250	GLN	0	0.000	0.003	37.074	0.001	0.001	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.065	0.021	39.637	0.001	0.001	0.000	0.000	0.000	0.000
212	A	252	GLY	0	0.021	0.021	41.838	0.001	0.001	0.000	0.000	0.000	0.000
213	A	253	PRO	0	0.018	-0.006	41.944	0.001	0.001	0.000	0.000	0.000	0.000
214	A	254	VAL	0	0.014	0.022	38.667	0.001	0.001	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.019	0.004	41.520	0.002	0.002	0.000	0.000	0.000	0.000
216	A	256	SER	0	-0.031	-0.025	44.422	0.001	0.001	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.811	-0.890	40.241	0.013	0.013	0.000	0.000	0.000	0.000
218	A	258	ALA	0	0.018	0.005	42.064	0.002	0.002	0.000	0.000	0.000	0.000
219	A	259	MET	0	-0.017	-0.009	43.570	0.001	0.001	0.000	0.000	0.000	0.000
220	A	260	VAL	0	-0.033	-0.010	46.145	0.000	0.000	0.000	0.000	0.000	0.000
221	A	261	MET	0	-0.007	0.010	39.614	0.002	0.002	0.000	0.000	0.000	0.000
222	A	262	LYS	1	0.871	0.944	44.844	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	263	ASP	-1	-0.879	-0.924	43.377	0.022	0.022	0.000	0.000	0.000	0.000
224	A	264	VAL	0	-0.095	-0.039	40.075	0.002	0.002	0.000	0.000	0.000	0.000
225	A	265	PRO	0	0.129	0.057	43.173	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	266	GLY	0	0.005	-0.001	42.795	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	267	ILE	0	0.036	0.003	38.784	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	268	GLN	0	-0.034	-0.004	42.297	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	269	ILE	0	0.049	0.021	45.933	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	270	ALA	0	-0.022	-0.004	42.103	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	271	SER	0	-0.055	-0.060	44.039	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	272	TYR	0	0.015	-0.005	45.102	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	273	MET	0	-0.007	0.008	42.829	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	274	VAL	0	-0.011	0.001	42.851	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	275	VAL	0	0.006	-0.009	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.008	0.004	49.132	0.000	0.000	0.000	0.000	0.000	0.000
237	A	277	ILE	0	-0.026	-0.010	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	278	LEU	0	-0.021	-0.021	46.525	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	279	ALA	0	-0.003	-0.002	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	280	ALA	0	-0.033	-0.014	53.160	0.000	0.000	0.000	0.000	0.000	0.000
241	A	281	LYS	1	0.817	0.897	49.148	0.008	0.008	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.013	0.001	53.470	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	SER	0	-0.026	0.009	50.747	0.000	0.000	0.000	0.000	0.000	0.000
244	A	284	LEU	0	-0.057	-0.026	50.568	0.000	0.000	0.000	0.000	0.000	0.000
245	A	285	ASN	0	0.069	0.034	54.486	0.001	0.001	0.000	0.000	0.000	0.000
246	A	286	ASP	-1	-0.664	-0.829	57.282	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	287	ASN	0	-0.021	-0.011	58.360	0.001	0.001	0.000	0.000	0.000	0.000
248	A	288	ILE	0	-0.004	-0.005	51.457	0.001	0.001	0.000	0.000	0.000	0.000
249	A	289	LEU	0	0.047	0.026	54.537	0.001	0.001	0.000	0.000	0.000	0.000
250	A	290	THR	0	-0.047	-0.039	56.348	0.001	0.001	0.000	0.000	0.000	0.000
251	A	291	ALA	0	0.027	0.022	53.934	0.001	0.001	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.033	0.023	48.253	0.001	0.001	0.000	0.000	0.000	0.000
253	A	293	MET	0	-0.004	0.020	53.276	0.001	0.001	0.000	0.000	0.000	0.000
254	A	294	GLU	-1	-0.822	-0.883	56.253	0.004	0.004	0.000	0.000	0.000	0.000
255	A	295	GLN	0	-0.026	-0.011	48.373	0.001	0.001	0.000	0.000	0.000	0.000
256	A	296	LEU	0	0.022	0.001	52.087	0.001	0.001	0.000	0.000	0.000	0.000
257	A	297	VAL	0	-0.050	-0.031	53.104	0.001	0.001	0.000	0.000	0.000	0.000
258	A	298	HIS	0	-0.067	-0.022	52.117	0.001	0.001	0.000	0.000	0.000	0.000
259	A	299	GLY	0	0.045	0.015	50.816	0.001	0.001	0.000	0.000	0.000	0.000
260	A	300	TRP	0	-0.046	0.012	51.016	0.001	0.001	0.000	0.000	0.000	0.000
261	A	301	THR	0	-0.019	-0.039	50.561	0.000	0.000	0.000	0.000	0.000	0.000
262	A	302	VAL	0	0.042	0.006	53.375	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	303	ASP	-1	-0.855	-0.911	50.066	0.015	0.015	0.000	0.000	0.000	0.000
264	A	304	THR	0	-0.037	-0.015	48.800	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	305	LEU	0	0.006	0.018	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	306	ARG	1	0.905	0.928	55.478	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	307	PRO	0	0.010	-0.007	51.197	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	308	GLY	0	0.064	0.020	53.420	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	309	LEU	0	-0.006	0.003	54.151	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	310	VAL	0	0.034	0.013	54.737	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	311	CYS	0	-0.009	0.018	51.844	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	312	LEU	0	-0.007	-0.004	54.877	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	313	THR	0	-0.082	-0.043	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	314	MET	0	0.013	0.013	53.582	0.000	0.000	0.000	0.000	0.000	0.000
275	A	315	LEU	0	0.007	0.000	53.588	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	316	ALA	0	0.024	-0.004	57.333	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	317	GLN	0	-0.024	-0.014	60.500	0.000	0.000	0.000	0.000	0.000	0.000
278	A	318	HIS	0	-0.030	-0.008	58.062	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	319	ARG	1	0.846	0.942	60.342	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	320	SER	0	-0.011	-0.008	61.975	0.000	0.000	0.000	0.000	0.000	0.000
281	A	321	ALA	0	-0.060	-0.035	64.585	0.000	0.000	0.000	0.000	0.000	0.000
282	A	322	LYS	1	0.965	0.978	65.882	0.001	0.001	0.000	0.000	0.000	0.000
283	A	323	GLN	0	-0.045	-0.016	67.669	0.000	0.000	0.000	0.000	0.000	0.000
284	A	324	LEU	0	-0.006	0.007	62.452	0.000	0.000	0.000	0.000	0.000	0.000
285	A	325	SER	0	-0.004	-0.034	61.539	0.000	0.000	0.000	0.000	0.000	0.000
286	A	326	GLY	0	0.067	0.017	64.491	0.000	0.000	0.000	0.000	0.000	0.000
287	A	327	ARG	1	0.818	0.894	59.395	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	328	VAL	0	0.064	0.031	59.274	0.000	0.000	0.000	0.000	0.000	0.000
289	A	329	ALA	0	0.056	0.037	61.797	0.000	0.000	0.000	0.000	0.000	0.000
290	A	330	LYS	1	0.917	0.944	64.280	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	331	ALA	0	-0.002	-0.002	60.029	0.000	0.000	0.000	0.000	0.000	0.000
292	A	332	VAL	0	0.064	0.026	61.064	0.000	0.000	0.000	0.000	0.000	0.000
293	A	333	ILE	0	-0.056	-0.022	62.961	0.000	0.000	0.000	0.000	0.000	0.000
294	A	334	LYS	1	0.876	0.941	62.485	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	335	VAL	0	-0.001	0.017	60.992	0.001	0.001	0.000	0.000	0.000	0.000
296	A	336	PRO	0	-0.015	-0.005	62.562	0.000	0.000	0.000	0.000	0.000	0.000
297	A	337	ASP	-1	-0.774	-0.862	65.584	0.005	0.005	0.000	0.000	0.000	0.000
298	A	338	LEU	0	0.044	0.030	64.391	0.000	0.000	0.000	0.000	0.000	0.000
299	A	339	VAL	0	0.012	0.005	66.477	0.000	0.000	0.000	0.000	0.000	0.000
300	A	340	SER	0	-0.020	-0.055	68.288	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	341	SER	0	-0.037	-0.014	62.871	0.000	0.000	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.028	-0.025	63.100	0.000	0.000	0.000	0.000	0.000	0.000
303	A	343	ARG	1	0.975	0.981	65.042	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	344	ASP	-1	-0.827	-0.875	61.736	0.005	0.005	0.000	0.000	0.000	0.000
305	A	345	ILE	0	0.028	0.005	59.833	0.000	0.000	0.000	0.000	0.000	0.000
306	A	346	SER	0	-0.083	-0.057	61.878	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	347	LYS	1	0.816	0.913	63.211	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	348	GLU	-1	-0.934	-0.949	57.202	0.002	0.002	0.000	0.000	0.000	0.000
309	A	349	HIS	0	-0.012	-0.005	56.051	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	GLN	0	0.027	0.020	61.065	0.000	0.000	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.040	0.006	62.929	0.000	0.000	0.000	0.000	0.000	0.000
312	A	352	ASP	-1	-0.761	-0.860	64.939	0.000	0.000	0.000	0.000	0.000	0.000
313	A	353	LYS	1	0.794	0.879	63.934	0.001	0.001	0.000	0.000	0.000	0.000
314	A	354	LEU	0	-0.005	0.005	61.510	0.000	0.000	0.000	0.000	0.000	0.000
315	A	355	ALA	0	0.039	0.019	64.918	0.000	0.000	0.000	0.000	0.000	0.000
316	A	356	ASN	0	0.004	-0.009	68.297	0.000	0.000	0.000	0.000	0.000	0.000
317	A	357	GLY	0	0.008	-0.009	67.098	0.000	0.000	0.000	0.000	0.000	0.000
318	A	358	LEU	0	-0.001	0.003	65.214	0.000	0.000	0.000	0.000	0.000	0.000
319	A	359	VAL	0	0.041	0.032	68.706	0.000	0.000	0.000	0.000	0.000	0.000
320	A	360	LEU	0	0.015	0.010	71.149	0.000	0.000	0.000	0.000	0.000	0.000
321	A	361	ALA	0	0.019	0.022	68.400	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	PHE	0	-0.048	-0.034	68.150	0.000	0.000	0.000	0.000	0.000	0.000
323	A	363	VAL	0	0.033	0.005	72.799	0.000	0.000	0.000	0.000	0.000	0.000
324	A	364	ASP	-1	-0.834	-0.907	72.364	0.002	0.002	0.000	0.000	0.000	0.000
325	A	365	ARG	1	0.818	0.896	71.285	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	366	LEU	0	-0.074	-0.031	74.161	0.000	0.000	0.000	0.000	0.000	0.000
327	A	367	ALA	0	0.028	0.006	77.658	0.000	0.000	0.000	0.000	0.000	0.000
328	A	368	LYS	1	0.811	0.898	72.218	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	369	LYS	1	0.912	0.952	74.266	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	370	GLY	0	0.036	0.041	77.898	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	ASP	-1	-0.828	-0.908	74.858	0.005	0.005	0.000	0.000	0.000	0.000
332	A	372	ILE	0	0.078	0.022	78.167	0.000	0.000	0.000	0.000	0.000	0.000
333	A	373	ARG	1	0.945	0.971	71.997	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	374	THR	0	-0.023	-0.015	74.001	0.000	0.000	0.000	0.000	0.000	0.000
335	A	375	LEU	0	0.013	0.019	75.701	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	PRO	0	0.017	0.001	75.822	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	VAL	0	-0.002	0.014	71.064	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	ILE	0	0.030	0.009	74.017	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	ASN	0	0.033	0.038	75.840	0.000	0.000	0.000	0.000	0.000	0.000
340	A	380	SER	0	-0.026	-0.022	74.085	0.000	0.000	0.000	0.000	0.000	0.000
341	A	381	LEU	0	0.021	0.005	69.651	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	LEU	0	-0.022	0.000	73.655	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	LEU	0	-0.006	-0.008	76.566	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	SER	0	-0.054	-0.030	72.414	0.000	0.000	0.000	0.000	0.000	0.000
345	A	385	GLU	-1	-0.907	-0.947	73.843	0.002	0.002	0.000	0.000	0.000	0.000
346	A	386	LEU	0	-0.047	-0.018	68.309	0.000	0.000	0.000	0.000	0.000	0.000
347	A	387	LEU	0	-0.085	-0.041	70.931	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	GLN	0	0.033	0.012	70.201	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-0.785	-0.905	74.684	0.000	0.000	0.000	0.000	0.000	0.000
350	A	390	LYS	1	1.017	0.994	76.579	0.002	0.002	0.000	0.000	0.000	0.000
351	A	391	GLN	0	-0.090	-0.037	69.834	0.000	0.000	0.000	0.000	0.000	0.000
352	A	392	ALA	0	0.073	0.033	75.343	0.000	0.000	0.000	0.000	0.000	0.000
353	A	393	LYS	1	0.847	0.939	77.747	0.000	0.000	0.000	0.000	0.000	0.000
354	A	394	VAL	0	-0.046	-0.019	75.972	0.000	0.000	0.000	0.000	0.000	0.000
355	A	395	ALA	0	-0.031	-0.017	75.854	0.000	0.000	0.000	0.000	0.000	0.000
356	A	396	TYR	0	0.011	-0.012	77.662	0.000	0.000	0.000	0.000	0.000	0.000
357	A	397	LYS	1	0.879	0.923	81.268	0.000	0.000	0.000	0.000	0.000	0.000
358	A	398	ALA	0	-0.039	-0.021	78.153	0.000	0.000	0.000	0.000	0.000	0.000
359	A	399	LEU	0	-0.028	-0.020	79.674	0.000	0.000	0.000	0.000	0.000	0.000
360	A	400	LEU	0	0.020	0.018	81.082	0.000	0.000	0.000	0.000	0.000	0.000
361	A	401	LEU	0	0.013	0.013	81.691	0.000	0.000	0.000	0.000	0.000	0.000
362	A	402	ALA	0	-0.038	-0.032	79.901	0.000	0.000	0.000	0.000	0.000	0.000
363	A	403	ALA	0	0.002	0.004	81.835	0.000	0.000	0.000	0.000	0.000	0.000
364	A	404	HIS	0	-0.002	-0.005	84.869	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LYS	1	0.878	0.970	79.877	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	406	ILE	0	-0.037	-0.003	82.007	0.000	0.000	0.000	0.000	0.000	0.000
367	A	407	ASP	-1	-0.932	-0.970	85.105	0.002	0.002	0.000	0.000	0.000	0.000
368	A	415	ASN	0	0.026	0.001	88.470	0.000	0.000	0.000	0.000	0.000	0.000
369	A	416	ILE	0	0.048	0.012	83.411	0.000	0.000	0.000	0.000	0.000	0.000
370	A	417	ARG	1	0.880	0.924	86.322	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	418	LYS	1	0.975	1.009	88.764	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	419	GLN	0	0.046	0.011	84.737	0.000	0.000	0.000	0.000	0.000	0.000
373	A	420	VAL	0	0.019	0.004	82.901	0.000	0.000	0.000	0.000	0.000	0.000
374	A	421	GLY	0	0.054	0.044	85.242	0.000	0.000	0.000	0.000	0.000	0.000
375	A	422	SER	0	0.037	0.019	87.803	0.000	0.000	0.000	0.000	0.000	0.000
376	A	423	ALA	0	-0.075	-0.047	82.973	0.000	0.000	0.000	0.000	0.000	0.000
377	A	424	LEU	0	-0.007	-0.008	84.531	0.000	0.000	0.000	0.000	0.000	0.000
378	A	425	VAL	0	0.062	0.042	86.310	0.000	0.000	0.000	0.000	0.000	0.000
379	A	426	ARG	1	0.920	0.958	82.050	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	427	LEU	0	-0.066	-0.037	80.778	0.000	0.000	0.000	0.000	0.000	0.000
381	A	428	SER	0	-0.030	-0.024	84.817	0.000	0.000	0.000	0.000	0.000	0.000
382	A	429	GLN	0	-0.018	-0.011	87.667	0.000	0.000	0.000	0.000	0.000	0.000
383	A	430	ALA	0	-0.044	-0.010	83.514	0.000	0.000	0.000	0.000	0.000	0.000
384	A	431	GLU	-1	-0.871	-0.947	84.752	0.002	0.002	0.000	0.000	0.000	0.000
385	A	432	GLY	0	0.026	0.017	83.146	0.000	0.000	0.000	0.000	0.000	0.000
386	A	433	ASP	-1	-0.851	-0.917	80.193	0.001	0.001	0.000	0.000	0.000	0.000
387	A	434	VAL	0	-0.057	-0.043	78.192	0.000	0.000	0.000	0.000	0.000	0.000
388	A	435	GLY	0	0.017	0.012	81.058	0.000	0.000	0.000	0.000	0.000	0.000
389	A	436	ASP	-1	-0.792	-0.873	84.671	0.001	0.001	0.000	0.000	0.000	0.000
390	A	437	ALA	0	-0.065	-0.023	81.484	0.000	0.000	0.000	0.000	0.000	0.000
391	A	438	ILE	0	-0.039	-0.029	81.176	0.000	0.000	0.000	0.000	0.000	0.000
392	A	439	ARG	1	0.857	0.918	84.456	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	440	THR	0	-0.016	-0.012	85.837	0.000	0.000	0.000	0.000	0.000	0.000
394	A	441	ALA	0	-0.078	-0.045	83.700	0.000	0.000	0.000	0.000	0.000	0.000
395	A	442	ILE	0	-0.027	-0.024	85.821	0.000	0.000	0.000	0.000	0.000	0.000
396	A	443	GLN	0	0.019	0.016	88.761	0.000	0.000	0.000	0.000	0.000	0.000
397	A	444	GLU	-1	-0.842	-0.909	85.242	0.000	0.000	0.000	0.000	0.000	0.000
398	A	445	VAL	0	-0.122	-0.062	86.687	0.000	0.000	0.000	0.000	0.000	0.000
399	A	446	ASP	-1	-0.891	-0.927	89.064	0.000	0.000	0.000	0.000	0.000	0.000
400	A	447	PHE	0	-0.047	-0.026	90.250	0.000	0.000	0.000	0.000	0.000	0.000
401	A	448	ASN	0	0.038	0.021	92.191	0.000	0.000	0.000	0.000	0.000	0.000
402	A	449	ILE	0	0.031	0.014	90.959	0.000	0.000	0.000	0.000	0.000	0.000
403	A	450	GLU	-1	-0.837	-0.915	93.277	0.001	0.001	0.000	0.000	0.000	0.000
404	A	451	GLU	-1	-0.881	-0.934	96.832	0.002	0.002	0.000	0.000	0.000	0.000
405	A	452	LEU	0	-0.036	-0.014	90.245	0.000	0.000	0.000	0.000	0.000	0.000
406	A	453	GLU	-1	-0.912	-0.968	94.154	0.002	0.002	0.000	0.000	0.000	0.000
407	A	454	LEU	0	0.007	-0.006	95.390	0.000	0.000	0.000	0.000	0.000	0.000
408	A	455	LYS	1	0.874	0.940	95.749	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	456	LEU	0	-0.169	-0.098	91.550	0.000	0.000	0.000	0.000	0.000	0.000
410	A	457	GLY	0	0.017	0.015	95.228	0.000	0.000	0.000	0.000	0.000	0.000
411	A	458	ALA	0	-0.054	-0.017	97.915	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)