FMO DATABASE

FMODB ID: M935Z

Calculation Name: 3VL1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VL1

Chain ID: A

ChEMBL ID:

UniProt ID: P53196

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7314311.55708
FMO2-HF: Nuclear repulsion	7152050.74016
FMO2-HF: Total energy	-162260.81692
FMO2-MP2: Total energy	-162735.784368

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:1:MET)

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

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.
-9.112	-4.689	7.868	-2.255	-10.037	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.019

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	3	LYS	1	0.841	0.944	3.419	2.132	4.157	-0.004	-0.946	-1.076	0.002
4	A	4	THR	0	0.009	0.001	6.644	-0.046	-0.046	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.006	0.014	10.055	0.028	0.028	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.031	-0.024	12.535	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.027	0.020	15.910	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.011	-0.006	18.423	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.796	0.888	22.019	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.031	-0.006	25.330	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.020	0.005	28.120	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.003	-0.006	31.487	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.840	-0.918	32.552	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.011	0.000	31.638	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.838	0.916	33.874	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.045	0.023	37.107	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.077	0.043	37.655	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.100	-0.038	36.043	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.888	-0.923	40.030	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.899	-0.945	43.215	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.126	-0.057	44.862	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.844	-0.903	46.632	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-1.032	-1.026	47.571	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.100	-0.055	45.523	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.942	-0.972	42.932	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.878	-0.915	41.251	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.874	-0.955	36.403	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.029	-0.012	30.933	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.014	0.012	29.401	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.018	-0.018	25.391	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.014	0.009	26.345	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.008	0.005	20.828	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.749	-0.848	19.480	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.754	0.850	17.922	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.017	-0.022	17.332	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.040	0.025	19.032	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.091	-0.040	21.506	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.814	-0.880	21.440	0.068	0.068	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.040	0.013	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.799	0.888	21.036	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.844	-0.907	26.006	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.066	-0.040	25.296	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.800	0.879	29.269	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.045	-0.015	29.490	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.080	0.040	33.564	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.008	0.009	37.336	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.023	-0.006	39.149	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.092	-0.036	40.634	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.035	-0.031	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.018	0.000	42.805	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.744	0.833	38.954	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.058	-0.001	38.791	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.051	-0.030	34.318	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.872	-0.935	35.619	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.040	0.026	30.410	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.030	0.030	31.222	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.873	0.901	31.133	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.010	-0.001	28.992	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.015	0.008	27.048	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.042	-0.032	28.025	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.073	0.028	28.342	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.831	-0.894	28.901	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.846	0.913	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.013	-0.006	27.549	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.054	0.022	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.034	-0.007	32.448	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.020	0.003	32.073	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.013	0.023	25.396	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.031	0.014	28.175	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.868	0.928	24.428	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.021	0.012	24.936	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.829	0.922	20.373	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.039	0.017	23.206	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.782	-0.868	22.133	0.047	0.047	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.059	-0.026	20.753	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.036	-0.009	16.431	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.829	-0.913	18.761	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.001	0.001	19.112	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.004	-0.002	20.946	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.016	0.004	22.909	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.007	-0.009	25.611	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.000	0.003	27.273	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.023	0.011	30.495	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.042	-0.007	32.450	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.844	0.912	34.476	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.748	-0.836	35.063	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.011	0.001	35.892	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.056	-0.052	36.620	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.828	0.906	38.469	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.016	-0.012	41.441	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.028	0.005	38.490	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.849	0.904	42.553	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.883	0.943	38.211	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.021	-0.004	39.411	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.793	-0.881	34.722	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.056	-0.031	33.040	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.015	-0.006	30.463	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.057	-0.014	29.862	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.022	0.005	29.140	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.815	-0.896	30.381	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.020	-0.004	31.568	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.016	0.001	33.489	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.841	0.878	35.802	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.046	-0.013	37.694	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.025	-0.014	40.241	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.006	0.005	41.927	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.840	0.939	34.035	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.872	0.928	38.519	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.042	0.030	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.056	-0.022	34.773	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.044	0.021	34.183	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.009	-0.002	34.561	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.026	-0.036	34.877	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.042	-0.024	34.246	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.894	-0.921	36.423	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.004	0.020	39.023	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.827	-0.897	39.962	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.025	-0.022	38.207	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.840	0.941	39.323	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.006	-0.014	39.357	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.011	0.003	38.059	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.792	-0.909	40.916	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.023	0.007	39.777	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.086	-0.039	40.046	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.062	0.029	34.694	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.010	-0.003	40.606	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.010	-0.003	43.384	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.011	-0.002	44.463	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.831	0.918	44.984	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.799	-0.890	43.596	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.042	-0.024	42.549	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.859	-0.942	43.764	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.055	-0.030	43.999	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.037	-0.006	41.217	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	HIS	0	-0.064	-0.052	38.340	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.021	-0.016	41.427	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.015	-0.017	38.408	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.819	-0.875	32.269	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.048	-0.012	34.063	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.002	-0.003	30.077	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.808	0.886	25.471	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.036	0.013	30.753	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.823	0.902	27.591	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.012	0.005	32.548	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.009	-0.001	33.951	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.003	-0.011	33.239	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.062	-0.061	35.693	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.038	0.013	38.331	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.920	-0.926	39.506	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.015	-0.015	40.515	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.004	0.016	36.992	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.021	33.650	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.024	0.017	34.863	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.002	-0.018	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.013	0.003	34.475	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.021	-0.011	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.825	-0.889	35.361	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.045	-0.021	35.892	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.080	-0.032	36.962	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.008	-0.004	32.720	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.854	0.937	37.129	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.004	0.007	38.284	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.004	-0.007	39.621	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.032	-0.017	42.214	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.039	0.015	41.172	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.933	0.977	44.178	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.869	-0.937	47.791	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.040	0.026	46.244	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.060	-0.036	47.082	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.009	-0.005	42.969	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.020	-0.002	44.488	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.823	0.899	42.147	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.033	0.027	41.535	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.033	0.005	36.463	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.059	0.014	38.965	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.027	0.004	38.720	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.056	-0.023	31.060	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.803	0.889	32.030	0.018	0.018	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.031	0.010	32.435	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.060	0.028	30.748	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.026	0.014	31.055	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.025	-0.011	26.342	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.737	-0.852	23.974	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.042	-0.022	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.011	0.024	26.328	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.004	0.002	28.423	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.017	0.012	29.779	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.794	-0.880	30.766	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.884	0.922	32.514	0.019	0.019	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.033	0.010	34.947	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.855	0.936	35.966	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.021	-0.023	34.286	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.030	0.014	32.558	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.005	-0.001	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.033	0.024	29.762	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.025	0.016	26.179	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.033	0.018	28.167	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.097	0.048	26.605	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.777	-0.861	28.710	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.001	0.014	26.984	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.139	-0.093	27.430	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.053	0.015	24.095	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.833	0.933	28.681	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.015	0.015	31.102	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.033	-0.007	32.767	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.773	-0.829	35.963	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.008	-0.009	37.972	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.015	0.007	40.654	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.070	-0.077	43.544	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.001	0.009	41.100	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.046	-0.041	41.017	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.036	-0.017	35.485	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.027	35.599	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.013	-0.005	29.775	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.030	-0.028	31.820	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.002	0.025	26.568	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.016	-0.006	26.431	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.868	0.932	20.928	0.036	0.036	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.940	0.964	24.984	0.039	0.039	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.889	-0.931	24.400	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.087	-0.042	23.761	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.015	0.004	26.735	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.047	0.015	28.834	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.770	-0.838	22.228	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.014	0.017	24.760	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.037	-0.015	22.592	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.009	-0.003	20.272	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.024	-0.018	20.349	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.060	-0.047	21.249	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.036	0.035	19.786	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.051	-0.035	21.859	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.013	0.009	18.420	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.011	-0.002	22.714	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.012	-0.005	20.735	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.021	-0.004	17.063	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.809	-0.892	19.607	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.912	0.942	19.760	0.109	0.109	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.075	-0.016	24.560	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.044	0.020	27.117	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.022	-0.020	24.998	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.906	-0.963	29.687	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.056	-0.028	33.084	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.031	0.030	32.391	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.031	-0.021	34.323	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.054	-0.004	34.047	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.943	0.955	36.197	0.028	0.028	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.970	0.981	37.196	0.024	0.024	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.009	0.013	33.733	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.012	-0.027	37.912	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.003	0.000	39.300	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.721	-0.794	33.872	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.050	-0.049	36.237	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.081	0.035	33.421	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.020	-0.032	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.017	-0.022	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.035	0.026	26.769	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.791	0.882	25.200	0.029	0.029	0.000	0.000	0.000	0.000
258	A	258	TYR	0	0.019	0.012	21.309	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.022	-0.003	22.880	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.004	0.005	15.200	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.007	-0.002	19.458	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.077	0.045	17.861	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.024	-0.025	18.492	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.047	0.020	19.349	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.062	-0.063	20.185	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.050	0.035	16.463	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.080	-0.033	14.945	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.015	0.008	12.592	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.075	-0.033	16.078	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.025	0.010	16.539	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.014	-0.020	19.535	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.042	0.039	23.135	0.007	0.007	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.010	-0.008	25.103	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.015	0.005	28.028	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.006	-0.026	27.267	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.725	0.843	28.809	0.032	0.032	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.939	-0.956	24.284	-0.062	-0.062	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.007	-0.008	20.097	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	THR	0	0.007	0.000	20.135	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.017	0.016	14.208	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.015	-0.014	16.012	0.024	0.024	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.025	0.042	10.762	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.011	0.006	10.801	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.009	-0.009	12.197	0.035	0.035	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.798	0.892	5.092	-0.094	-0.094	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.031	0.014	6.705	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.040	-0.010	11.756	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	CYS	0	-0.070	-0.024	14.674	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.034	0.019	16.386	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.016	0.010	14.619	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.015	0.000	16.812	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.003	-0.002	17.503	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.007	-0.006	15.548	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.004	0.011	15.635	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.024	-0.006	15.357	0.017	0.017	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.755	-0.864	14.530	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.034	-0.023	16.575	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.060	-0.032	17.936	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.033	-0.025	14.501	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.049	0.015	15.454	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.032	0.002	13.229	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.051	-0.027	8.216	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.036	-0.015	11.457	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.012	-0.039	10.717	0.097	0.097	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.010	-0.017	11.196	-0.047	-0.047	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.048	0.029	11.671	0.020	0.020	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.037	-0.034	10.494	0.038	0.038	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.835	-0.921	14.896	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.021	-0.033	11.399	0.022	0.022	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.117	0.065	14.423	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.077	-0.019	6.742	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.039	0.023	9.462	0.072	0.072	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.020	-0.021	6.668	-0.085	-0.085	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.004	0.006	6.296	-0.113	-0.113	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.017	-0.007	6.010	0.423	0.602	-0.001	-0.005	-0.172	0.000
316	A	316	ASP	-1	-0.700	-0.823	7.690	-0.279	-0.279	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.021	-0.021	9.276	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.688	0.798	11.397	0.207	0.207	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.087	-0.043	7.678	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.024	0.018	7.938	-0.057	-0.057	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.877	-0.949	8.310	-0.346	-0.346	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.059	-0.042	4.228	0.025	0.142	-0.001	-0.011	-0.105	0.000
323	A	323	PRO	0	-0.004	0.022	3.291	-1.292	-0.497	0.426	-0.304	-0.918	0.001
324	A	324	VAL	0	0.005	0.001	2.459	-6.263	-4.256	2.282	-1.709	-2.580	-0.025
325	A	325	GLY	0	0.004	-0.008	2.920	1.392	0.314	4.465	-1.072	-2.315	-0.003
326	A	326	GLU	-1	-0.827	-0.919	2.772	-2.960	-2.715	0.703	1.825	-2.773	-0.013
327	A	327	PHE	0	-0.011	-0.012	4.120	-1.120	-1.068	-0.001	-0.023	-0.028	0.000
328	A	328	LEU	0	0.032	0.013	7.199	0.191	0.191	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.009	-0.003	9.991	0.027	0.027	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.020	-0.024	13.461	0.010	0.010	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.892	-0.931	12.030	-0.139	-0.139	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.039	-0.025	15.171	0.019	0.019	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.095	-0.058	17.685	0.011	0.011	0.000	0.000	0.000	0.000
334	A	334	PRO	0	0.069	0.053	17.367	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.038	-0.005	13.075	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.068	-0.042	17.434	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.015	-0.036	19.740	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.019	0.011	14.758	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.005	0.005	18.023	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.038	0.030	16.872	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.024	-0.020	19.219	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.026	-0.014	21.495	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.033	0.029	19.818	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.006	-0.002	17.561	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.021	-0.011	12.965	0.006	0.006	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.006	-0.006	16.742	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.011	-0.006	14.460	0.006	0.006	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.004	-0.011	17.824	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	SER	0	-0.001	-0.020	17.449	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.054	0.032	19.531	0.003	0.003	0.000	0.000	0.000	0.000
351	A	351	PHE	0	-0.029	-0.030	21.915	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.824	-0.909	23.973	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.022	0.006	19.291	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.055	-0.054	21.032	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.009	-0.016	15.942	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.810	0.898	18.518	0.020	0.020	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.001	-0.012	12.455	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.769	-0.866	15.828	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.043	-0.009	13.733	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	360	ILE	0	0.003	0.017	13.612	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.017	-0.006	14.044	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.829	-0.904	15.586	-0.101	-0.101	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.017	-0.043	17.482	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.988	-0.975	18.589	-0.086	-0.086	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.082	-0.034	17.757	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.754	-0.846	13.580	-0.169	-0.169	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.741	0.850	4.697	-0.404	-0.323	-0.001	-0.010	-0.070	0.000
368	A	368	PRO	0	0.031	0.024	11.417	0.003	0.003	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.007	0.008	9.598	0.057	0.057	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.002	0.008	9.166	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.879	-0.936	10.613	-0.096	-0.096	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.067	-0.065	8.873	-0.065	-0.065	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.900	-0.952	11.569	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.064	-0.024	13.761	0.022	0.022	0.000	0.000	0.000	0.000
375	A	375	PRO	0	-0.006	0.014	15.340	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.010	-0.014	17.188	0.011	0.011	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.032	0.011	18.030	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.049	-0.018	22.124	0.003	0.003	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.008	0.000	24.939	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.012	0.022	27.542	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.040	-0.030	29.670	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.872	-0.926	28.216	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.857	-0.937	29.241	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.028	-0.017	26.561	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	VAL	0	0.006	0.012	24.172	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.006	-0.004	24.637	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	GLN	0	-0.050	-0.027	24.990	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.015	0.024	20.540	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	CYS	0	-0.068	-0.024	25.440	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.002	-0.010	25.703	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.035	-0.022	27.536	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.018	-0.012	30.999	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.761	-0.843	31.893	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.854	-0.911	33.885	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.993	-0.990	36.535	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.044	-0.056	32.367	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ASN	0	0.008	0.009	26.139	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.004	0.015	28.589	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.899	-0.966	29.155	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	400	VAL	0	-0.027	-0.007	24.359	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.021	-0.006	27.477	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.771	-0.881	25.009	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.013	-0.029	28.359	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.037	0.011	28.742	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.842	0.939	29.107	0.007	0.007	0.000	0.000	0.000	0.000
406	A	406	ASN	0	-0.002	-0.025	32.644	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	ASN	0	0.016	0.009	35.969	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	PHE	0	0.007	0.023	28.626	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	CYS	0	0.001	-0.012	32.881	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.022	0.009	30.933	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.012	0.009	30.848	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	TYR	0	0.014	-0.017	27.667	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.027	0.009	28.851	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.002	0.005	24.475	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.001	-0.006	26.527	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	ASN	0	-0.064	-0.029	28.705	0.001	0.001	0.000	0.000	0.000	0.000

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