FMO DATABASE

FMODB ID: MMKJZ

Calculation Name: 1Q9J-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q9J

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIN5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	398
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6426326.058036
FMO2-HF: Nuclear repulsion	6276347.991112
FMO2-HF: Total energy	-149978.066924
FMO2-MP2: Total energy	-150415.487958

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.
-6.899	-3.15	11.759	-4.764	-10.744	-0.042

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 : -0.017 / q_NPA : -0.008

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	PRO	0	0.051	0.085	3.690	-2.226	-0.174	-0.002	-1.028	-1.022	0.003
4	A	4	GLY	0	-0.001	-0.007	6.240	0.553	0.553	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.107	-0.111	2.298	-2.659	-1.320	2.709	-1.624	-2.424	-0.022
6	A	6	VAL	0	0.013	0.000	4.624	-0.523	-0.145	0.004	-0.126	-0.255	0.000
7	A	7	ILE	0	-0.014	-0.011	2.181	0.745	1.227	8.873	-3.796	-5.559	-0.011
8	A	8	ARG	1	0.765	0.856	2.940	0.956	-0.100	0.151	1.942	-1.038	-0.012
9	A	9	LYS	1	0.929	0.997	5.549	-0.237	-0.237	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	-0.005	9.320	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.077	-0.051	11.553	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.049	0.007	13.911	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.068	-0.010	17.204	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.747	-0.900	12.066	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.860	-0.949	15.762	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.026	0.042	17.414	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.026	-0.018	17.304	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.028	0.031	16.045	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.054	-0.031	18.136	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.019	-0.009	21.319	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.816	-0.941	20.434	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.104	-0.044	20.880	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.022	0.019	18.241	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.031	-0.036	21.065	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.033	-0.011	22.186	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.002	-0.006	24.651	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.038	0.011	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.027	-0.012	26.754	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.046	-0.015	30.491	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	-0.001	29.985	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.849	0.925	34.445	0.038	0.038	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.034	-0.007	37.228	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.012	-0.016	34.853	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.008	0.000	29.491	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.856	-0.930	29.840	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.019	-0.030	26.692	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.910	-0.937	25.970	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.044	0.034	24.914	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.101	-0.060	23.437	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.012	-0.027	20.895	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.837	-0.898	20.087	-0.156	-0.156	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.054	-0.023	19.557	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.025	-0.029	16.576	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.847	-0.929	15.705	-0.308	-0.308	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.010	-0.002	14.727	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.066	-0.038	15.119	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.005	-0.011	10.672	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.930	-0.960	10.589	-0.277	-0.277	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.062	-0.042	10.895	0.120	0.120	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.763	0.865	10.519	0.134	0.134	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.081	0.038	5.595	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.010	0.010	6.105	-0.381	-0.381	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.017	-0.023	7.318	-0.126	-0.126	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.017	0.023	7.329	0.073	0.073	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.046	-0.025	6.960	-0.359	-0.359	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.809	0.878	8.716	0.942	0.942	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.027	10.474	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.840	-0.913	11.987	-0.404	-0.404	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.035	-0.005	13.560	0.035	0.035	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.037	-0.019	13.627	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.027	-0.014	15.360	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.940	-0.961	15.427	0.112	0.112	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.033	-0.005	18.223	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.055	-0.044	15.499	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.026	0.020	13.751	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.027	-0.028	9.405	0.121	0.121	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.050	0.051	6.070	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.036	-0.030	6.618	0.176	0.176	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.026	0.004	3.463	-0.483	-0.098	0.022	-0.106	-0.301	0.000
70	A	70	ASP	-1	-0.788	-0.854	5.430	-0.760	-0.760	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.919	-0.977	6.368	-1.752	-1.752	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.027	-0.007	7.170	0.120	0.120	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.056	-0.017	10.711	0.128	0.128	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.015	-0.005	11.503	0.162	0.162	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.055	-0.024	13.124	0.076	0.076	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.089	0.051	15.026	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.065	-0.023	18.346	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.003	-0.008	21.366	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.035	-0.006	24.049	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.027	-0.020	27.596	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.954	-0.969	30.619	-0.075	-0.075	0.000	0.000	0.000	0.000
82	A	82	NME	0	-0.003	0.004	34.401	0.004	0.004	0.000	0.000	0.000	0.000
83	A	93	ACE	0	-0.015	-0.022	35.326	0.001	0.001	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.019	-0.023	30.408	0.002	0.002	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.987	-0.975	29.925	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.051	0.016	22.759	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.899	0.964	22.019	0.217	0.217	0.000	0.000	0.000	0.000
88	A	98	LEU	0	-0.020	0.005	20.996	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.801	-0.920	19.411	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	100	GLN	0	0.075	0.065	16.556	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	101	SER	0	-0.053	-0.037	14.966	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	102	VAL	0	-0.096	-0.038	14.906	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	103	SER	0	0.060	0.035	13.535	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.032	-0.020	11.450	0.083	0.083	0.000	0.000	0.000	0.000
95	A	105	LEU	0	-0.013	-0.012	13.978	0.058	0.058	0.000	0.000	0.000	0.000
96	A	106	HIS	0	0.013	0.011	15.930	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.003	0.018	18.987	0.028	0.028	0.000	0.000	0.000	0.000
98	A	108	GLN	0	0.018	-0.008	21.159	0.002	0.002	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.014	0.000	24.645	0.013	0.013	0.000	0.000	0.000	0.000
100	A	110	ILE	0	0.006	0.001	27.438	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.019	-0.013	30.945	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.909	0.958	33.626	0.075	0.075	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.941	-0.979	37.045	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	114	GLY	0	-0.027	0.003	39.650	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.058	0.023	36.240	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.040	0.012	31.886	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.948	-0.971	31.312	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	118	LEU	0	0.013	0.016	24.931	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	119	THR	0	0.023	0.011	25.319	0.012	0.012	0.000	0.000	0.000	0.000
110	A	120	LEU	0	-0.015	0.007	18.876	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	121	TYR	0	-0.027	-0.014	20.510	0.017	0.017	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.019	-0.003	15.347	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	123	HIS	0	0.073	0.037	15.391	0.027	0.027	0.000	0.000	0.000	0.000
114	A	124	HIS	0	0.009	0.001	16.441	0.009	0.009	0.000	0.000	0.000	0.000
115	A	125	CYS	0	-0.047	0.009	13.357	0.019	0.019	0.000	0.000	0.000	0.000
116	A	126	MET	0	-0.011	-0.034	9.545	0.011	0.011	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.039	-0.027	13.791	0.019	0.019	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.736	-0.837	16.827	0.003	0.003	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.000	-0.019	20.198	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	130	HIS	0	-0.059	-0.019	22.137	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	131	HIS	0	-0.030	-0.014	13.406	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	132	GLY	0	0.054	0.017	19.019	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.011	-0.005	20.017	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.002	-0.007	19.395	0.000	0.000	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.002	0.018	15.525	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	136	VAL	0	-0.019	-0.011	19.465	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.927	-0.975	22.473	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.792	-0.883	17.299	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.009	-0.009	20.311	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	140	PHE	0	0.034	-0.005	21.679	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	SER	0	-0.049	-0.024	23.766	0.008	0.008	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.826	0.918	17.435	0.049	0.049	0.000	0.000	0.000	0.000
133	A	143	TYR	0	0.048	0.035	23.490	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.024	-0.020	25.706	0.004	0.004	0.000	0.000	0.000	0.000
135	A	145	ASP	-1	-0.867	-0.927	25.397	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.004	0.013	24.691	0.001	0.001	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.043	-0.003	26.638	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	THR	0	-0.134	-0.063	30.191	0.005	0.005	0.000	0.000	0.000	0.000
139	A	149	THR	0	-0.085	-0.045	28.517	0.007	0.007	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.000	0.006	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	151	ASP	-1	-0.917	-0.975	23.083	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	152	PRO	0	0.038	0.027	20.984	0.008	0.008	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.037	0.025	22.416	0.005	0.005	0.000	0.000	0.000	0.000
144	A	154	PRO	0	-0.031	-0.027	20.477	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	155	ILE	0	0.041	0.034	13.960	0.011	0.011	0.000	0.000	0.000	0.000
146	A	156	THR	0	-0.080	-0.038	14.783	0.023	0.023	0.000	0.000	0.000	0.000
147	A	157	PRO	0	-0.014	0.006	9.407	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	GLN	0	-0.001	0.001	10.816	0.094	0.094	0.000	0.000	0.000	0.000
149	A	159	PRO	0	-0.028	-0.017	7.058	0.102	0.102	0.000	0.000	0.000	0.000
150	A	160	THR	0	-0.005	-0.019	3.582	-0.139	0.030	0.002	-0.026	-0.145	0.000
151	A	161	PRO	0	0.030	0.048	6.726	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.014	-0.014	9.457	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	163	SER	0	0.053	0.049	11.339	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	164	MET	0	0.062	0.031	13.086	0.020	0.020	0.000	0.000	0.000	0.000
155	A	165	GLU	-1	-0.826	-0.937	15.143	0.087	0.087	0.000	0.000	0.000	0.000
156	A	166	ALA	0	-0.029	-0.001	12.342	0.017	0.017	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.026	0.006	14.326	0.011	0.011	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.045	-0.040	16.703	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	ALA	0	0.020	0.021	16.270	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	GLN	0	-0.062	-0.024	14.094	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.767	0.890	18.052	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	172	GLY	0	0.015	-0.002	21.667	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	ILE	0	-0.062	-0.028	22.465	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.970	1.007	21.823	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	175	LYS	1	1.022	1.024	21.903	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	176	GLN	0	-0.057	-0.030	24.105	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	GLY	0	-0.044	-0.037	27.497	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.080	0.050	29.139	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.083	-0.118	28.563	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	GLY	0	0.116	-0.071	29.249	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.042	0.046	31.006	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.935	-0.900	32.573	0.038	0.038	0.000	0.000	0.000	0.000
173	A	183	ARG	1	0.886	0.941	34.508	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	184	PHE	0	-0.036	-0.017	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	MET	0	0.050	0.005	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	186	SER	0	-0.035	-0.010	38.826	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	187	VAL	0	0.007	0.003	41.283	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	188	MET	0	0.002	0.014	36.078	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	189	TYR	0	-0.081	-0.040	38.516	0.000	0.000	0.000	0.000	0.000	0.000
180	A	190	ALA	0	-0.012	0.024	43.499	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	TYR	0	-0.035	-0.034	45.514	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	192	NME	0	0.014	0.020	47.633	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	ACE	0	-0.022	-0.025	25.220	0.002	0.002	0.000	0.000	0.000	0.000
184	A	205	PRO	0	-0.028	0.000	21.754	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	GLY	0	0.000	0.000	23.878	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	207	LEU	0	-0.022	-0.014	25.089	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	208	PRO	0	0.084	0.025	22.848	0.016	0.016	0.000	0.000	0.000	0.000
188	A	209	GLN	0	-0.071	-0.037	26.171	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.017	0.018	29.187	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	VAL	0	-0.035	0.006	28.937	0.006	0.006	0.000	0.000	0.000	0.000
191	A	212	PRO	0	-0.036	0.001	31.664	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	VAL	0	0.085	0.027	32.224	0.003	0.003	0.000	0.000	0.000	0.000
193	A	214	THR	0	-0.048	-0.021	35.458	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.831	0.922	34.001	0.040	0.040	0.000	0.000	0.000	0.000
195	A	216	LEU	0	-0.034	-0.001	39.345	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	TRP	0	0.021	0.012	38.426	0.002	0.002	0.000	0.000	0.000	0.000
197	A	218	LEU	0	0.005	-0.012	43.017	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	SER	0	-0.007	-0.011	44.994	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	LYS	1	1.031	0.998	45.549	0.018	0.018	0.000	0.000	0.000	0.000
200	A	221	GLN	0	-0.007	-0.002	46.972	0.001	0.001	0.000	0.000	0.000	0.000
201	A	222	GLN	0	0.117	0.054	48.428	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	THR	0	0.022	0.030	43.016	0.000	0.000	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.007	-0.016	46.070	0.002	0.002	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.925	-0.947	47.860	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	226	LEU	0	0.020	0.012	44.430	0.001	0.001	0.000	0.000	0.000	0.000
206	A	227	MET	0	-0.065	-0.040	43.498	0.002	0.002	0.000	0.000	0.000	0.000
207	A	228	ALA	0	-0.086	-0.029	46.119	0.002	0.002	0.000	0.000	0.000	0.000
208	A	229	PHE	0	0.075	0.033	48.243	0.001	0.001	0.000	0.000	0.000	0.000
209	A	230	GLY	0	0.056	0.028	45.830	0.001	0.001	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.904	0.948	45.145	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	232	GLU	-1	-0.974	-0.973	47.168	0.003	0.003	0.000	0.000	0.000	0.000
212	A	233	HIS	1	0.891	0.937	48.725	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	234	ARG	1	0.874	0.951	46.429	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	235	LEU	0	0.032	0.027	43.534	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	SER	0	-0.015	-0.015	39.744	0.000	0.000	0.000	0.000	0.000	0.000
216	A	237	LEU	0	0.063	0.018	40.083	0.000	0.000	0.000	0.000	0.000	0.000
217	A	238	ASN	0	0.045	0.027	36.171	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	239	ALA	0	0.017	0.017	38.461	0.000	0.000	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.001	-0.005	40.408	0.000	0.000	0.000	0.000	0.000	0.000
220	A	241	VAL	0	0.012	-0.003	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	242	ALA	0	0.046	0.031	38.525	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	243	ALA	0	0.032	0.024	40.279	0.000	0.000	0.000	0.000	0.000	0.000
223	A	244	ALA	0	-0.001	-0.006	43.841	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	245	ILE	0	-0.002	-0.007	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.014	-0.009	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	247	LEU	0	-0.009	-0.019	43.213	0.000	0.000	0.000	0.000	0.000	0.000
227	A	248	THR	0	-0.041	-0.026	45.126	0.000	0.000	0.000	0.000	0.000	0.000
228	A	249	GLU	-1	-0.821	-0.887	41.478	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	250	TRP	0	-0.003	0.008	44.869	0.000	0.000	0.000	0.000	0.000	0.000
230	A	251	GLN	0	-0.050	-0.029	47.782	0.001	0.001	0.000	0.000	0.000	0.000
231	A	252	LEU	0	-0.030	-0.016	46.597	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	253	ARG	1	0.829	0.923	40.611	0.006	0.006	0.000	0.000	0.000	0.000
233	A	254	ASN	0	-0.084	-0.019	47.909	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	THR	0	-0.005	-0.015	48.959	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	PRO	0	0.024	0.004	50.102	0.000	0.000	0.000	0.000	0.000	0.000
236	A	257	HIS	0	-0.031	-0.028	51.209	0.000	0.000	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.051	-0.006	47.045	0.001	0.001	0.000	0.000	0.000	0.000
238	A	259	PRO	0	0.020	0.011	44.045	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	260	ILE	0	-0.017	-0.020	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	261	PRO	0	-0.035	-0.004	37.544	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	TYR	0	0.027	0.003	36.078	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	263	VAL	0	0.019	-0.009	30.669	0.003	0.003	0.000	0.000	0.000	0.000
243	A	264	TYR	0	0.015	0.020	31.406	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	265	PRO	0	-0.017	-0.001	27.016	0.004	0.004	0.000	0.000	0.000	0.000
245	A	266	VAL	0	0.003	-0.004	27.120	0.001	0.001	0.000	0.000	0.000	0.000
246	A	267	ASP	-1	-0.741	-0.881	22.998	0.038	0.038	0.000	0.000	0.000	0.000
247	A	268	LEU	0	-0.007	-0.018	22.565	0.004	0.004	0.000	0.000	0.000	0.000
248	A	269	ARG	1	0.789	0.924	17.800	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	270	PHE	0	-0.033	-0.021	23.087	0.007	0.007	0.000	0.000	0.000	0.000
250	A	271	VAL	0	-0.065	-0.011	26.024	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	272	LEU	0	-0.055	-0.039	21.437	0.003	0.003	0.000	0.000	0.000	0.000
252	A	273	ALA	0	-0.007	-0.001	23.780	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	PRO	0	0.005	0.030	21.566	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	275	PRO	0	0.049	0.021	22.116	0.006	0.006	0.000	0.000	0.000	0.000
255	A	276	VAL	0	0.012	0.008	17.318	0.011	0.011	0.000	0.000	0.000	0.000
256	A	277	ALA	0	-0.010	-0.029	18.103	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	278	PRO	0	0.025	-0.026	18.061	0.006	0.006	0.000	0.000	0.000	0.000
258	A	279	THR	0	0.037	0.011	14.246	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	280	GLU	-1	-0.884	-0.901	13.584	0.181	0.181	0.000	0.000	0.000	0.000
260	A	281	ALA	0	-0.014	-0.009	13.079	0.030	0.030	0.000	0.000	0.000	0.000
261	A	282	THR	0	-0.004	0.008	11.947	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	283	ASN	0	-0.016	-0.030	14.273	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	284	LEU	0	-0.033	-0.025	17.580	0.015	0.015	0.000	0.000	0.000	0.000
264	A	285	LEU	0	-0.006	0.005	19.827	0.000	0.000	0.000	0.000	0.000	0.000
265	A	286	GLY	0	0.030	0.011	23.214	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	287	ALA	0	-0.023	-0.009	25.366	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	288	ALA	0	-0.005	0.004	28.283	0.004	0.004	0.000	0.000	0.000	0.000
268	A	289	SER	0	-0.020	-0.026	31.809	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	290	TYR	0	-0.070	-0.068	34.447	0.001	0.001	0.000	0.000	0.000	0.000
270	A	291	LEU	0	0.007	0.008	38.143	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	292	ALA	0	0.044	0.043	41.022	0.001	0.001	0.000	0.000	0.000	0.000
272	A	293	GLU	-1	-0.957	-0.978	43.407	0.007	0.007	0.000	0.000	0.000	0.000
273	A	294	ILE	0	-0.038	0.001	45.332	0.000	0.000	0.000	0.000	0.000	0.000
274	A	295	GLY	0	0.016	0.004	48.931	0.000	0.000	0.000	0.000	0.000	0.000
275	A	296	PRO	0	-0.050	-0.050	52.669	0.000	0.000	0.000	0.000	0.000	0.000
276	A	297	ASN	0	-0.012	-0.015	55.204	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	THR	0	0.005	0.034	48.991	0.000	0.000	0.000	0.000	0.000	0.000
278	A	299	ASP	-1	-0.738	-0.858	52.054	0.002	0.002	0.000	0.000	0.000	0.000
279	A	300	ILE	0	0.023	0.009	47.161	0.001	0.001	0.000	0.000	0.000	0.000
280	A	301	VAL	0	-0.009	-0.003	47.588	0.001	0.001	0.000	0.000	0.000	0.000
281	A	302	ASP	-1	-0.924	-0.951	47.760	0.008	0.008	0.000	0.000	0.000	0.000
282	A	303	LEU	0	-0.005	0.003	44.371	0.001	0.001	0.000	0.000	0.000	0.000
283	A	304	ALA	0	-0.001	-0.012	43.387	0.001	0.001	0.000	0.000	0.000	0.000
284	A	305	SER	0	-0.031	-0.035	42.838	0.002	0.002	0.000	0.000	0.000	0.000
285	A	306	ASP	-1	-0.839	-0.893	43.724	0.014	0.014	0.000	0.000	0.000	0.000
286	A	307	ILE	0	-0.005	0.017	38.471	0.002	0.002	0.000	0.000	0.000	0.000
287	A	308	VAL	0	-0.037	-0.029	38.941	0.002	0.002	0.000	0.000	0.000	0.000
288	A	309	ALA	0	-0.070	-0.034	39.238	0.003	0.003	0.000	0.000	0.000	0.000
289	A	310	THR	0	0.033	-0.005	37.970	0.002	0.002	0.000	0.000	0.000	0.000
290	A	311	LEU	0	0.014	0.030	32.574	0.002	0.002	0.000	0.000	0.000	0.000
291	A	312	ARG	1	0.942	0.961	35.513	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	313	ALA	0	-0.003	0.008	37.152	0.003	0.003	0.000	0.000	0.000	0.000
293	A	314	ASP	-1	-0.803	-0.897	33.749	0.029	0.029	0.000	0.000	0.000	0.000
294	A	315	LEU	0	-0.045	-0.024	30.832	0.004	0.004	0.000	0.000	0.000	0.000
295	A	316	ALA	0	-0.038	-0.014	33.265	0.004	0.004	0.000	0.000	0.000	0.000
296	A	317	ASN	0	-0.032	-0.013	35.650	0.003	0.003	0.000	0.000	0.000	0.000
297	A	318	GLY	0	-0.024	-0.012	31.310	0.002	0.002	0.000	0.000	0.000	0.000
298	A	319	VAL	0	0.022	-0.002	30.442	0.003	0.003	0.000	0.000	0.000	0.000
299	A	320	ILE	0	0.002	-0.005	27.887	0.002	0.002	0.000	0.000	0.000	0.000
300	A	321	GLN	0	-0.025	-0.010	26.281	0.000	0.000	0.000	0.000	0.000	0.000
301	A	322	GLN	0	-0.020	-0.027	25.421	0.006	0.006	0.000	0.000	0.000	0.000
302	A	323	SER	0	-0.067	0.013	26.845	0.000	0.000	0.000	0.000	0.000	0.000
303	A	324	GLY	0	-0.055	-0.033	23.836	0.001	0.001	0.000	0.000	0.000	0.000
304	A	325	LEU	0	-0.027	0.070	23.671	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	326	HIS	0	0.076	0.042	21.829	0.000	0.000	0.000	0.000	0.000	0.000
306	A	327	PHE	0	0.000	-0.028	23.911	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	328	GLY	0	0.077	0.043	22.390	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	329	THR	0	-0.055	-0.032	23.357	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	330	ALA	0	0.031	0.021	26.181	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	331	PHE	0	-0.072	-0.045	24.465	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	332	GLU	-1	-0.938	-0.971	25.612	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	333	GLY	0	-0.008	0.011	28.681	0.002	0.002	0.000	0.000	0.000	0.000
313	A	334	THR	0	-0.052	-0.016	32.153	0.004	0.004	0.000	0.000	0.000	0.000
314	A	335	PRO	0	0.016	0.016	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	PRO	0	-0.017	-0.018	34.228	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	337	GLY	0	0.001	-0.010	37.381	0.002	0.002	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.066	0.010	36.317	0.002	0.002	0.000	0.000	0.000	0.000
318	A	339	PRO	0	-0.018	0.018	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	340	PRO	0	0.018	-0.010	38.932	0.001	0.001	0.000	0.000	0.000	0.000
320	A	341	LEU	0	0.037	0.012	33.416	0.001	0.001	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.034	0.003	36.802	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.044	0.033	30.115	0.003	0.003	0.000	0.000	0.000	0.000
323	A	344	CYS	0	-0.013	-0.012	33.300	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	345	THR	0	0.024	0.004	28.052	0.003	0.003	0.000	0.000	0.000	0.000
325	A	346	ASP	-1	-0.904	-0.957	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	347	ALA	0	-0.006	-0.005	28.513	0.003	0.003	0.000	0.000	0.000	0.000
327	A	348	THR	0	-0.043	-0.027	30.177	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	349	SER	0	-0.047	-0.014	28.275	0.004	0.004	0.000	0.000	0.000	0.000
329	A	350	PHE	0	0.036	0.014	25.061	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	351	PRO	0	-0.021	0.010	30.303	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	352	THR	0	-0.041	-0.047	31.179	0.001	0.001	0.000	0.000	0.000	0.000
332	A	353	MET	0	0.042	0.048	27.710	0.001	0.001	0.000	0.000	0.000	0.000
333	A	354	ARG	1	0.796	0.889	27.423	0.022	0.022	0.000	0.000	0.000	0.000
334	A	355	THR	0	0.062	0.020	29.602	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	356	PRO	0	-0.028	0.012	30.554	0.005	0.005	0.000	0.000	0.000	0.000
336	A	357	PRO	0	-0.009	-0.014	33.440	0.000	0.000	0.000	0.000	0.000	0.000
337	A	358	GLY	0	0.001	-0.001	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	359	LEU	0	-0.033	-0.009	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	360	GLU	-1	-0.938	-0.970	35.671	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	361	ILE	0	-0.024	-0.018	31.041	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	362	GLU	-1	-0.899	-0.950	34.787	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	363	ASP	-1	-0.862	-0.947	35.202	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	364	ILE	0	-0.015	0.001	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	365	LYS	1	0.878	0.937	31.646	0.057	0.057	0.000	0.000	0.000	0.000
345	A	366	GLY	0	0.040	0.034	28.692	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	367	GLN	0	-0.041	-0.021	27.930	0.003	0.003	0.000	0.000	0.000	0.000
347	A	368	PHE	0	0.032	0.020	25.150	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	369	TYR	0	-0.008	-0.021	24.698	0.001	0.001	0.000	0.000	0.000	0.000
349	A	370	CYS	0	0.011	0.040	24.612	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	371	SER	0	0.026	0.034	25.260	0.000	0.000	0.000	0.000	0.000	0.000
351	A	372	ILE	0	-0.004	-0.021	26.898	0.009	0.009	0.000	0.000	0.000	0.000
352	A	373	SER	0	-0.107	-0.055	29.953	0.003	0.003	0.000	0.000	0.000	0.000
353	A	374	VAL	0	0.068	0.041	26.897	0.004	0.004	0.000	0.000	0.000	0.000
354	A	375	PRO	0	-0.040	-0.003	29.752	0.000	0.000	0.000	0.000	0.000	0.000
355	A	376	LEU	0	0.001	-0.015	28.461	0.003	0.003	0.000	0.000	0.000	0.000
356	A	377	ASP	-1	-0.874	-0.910	31.468	-0.024	-0.024	0.000	0.000	0.000	0.000
357	A	378	LEU	0	-0.033	-0.020	29.722	0.003	0.003	0.000	0.000	0.000	0.000
358	A	379	TYR	0	-0.023	-0.054	33.523	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	380	SER	0	0.010	-0.004	32.197	0.001	0.001	0.000	0.000	0.000	0.000
360	A	381	CYS	0	-0.015	-0.004	34.153	0.001	0.001	0.000	0.000	0.000	0.000
361	A	382	ALA	0	0.092	0.011	33.453	0.001	0.001	0.000	0.000	0.000	0.000
362	A	383	VAL	0	-0.027	-0.014	35.510	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	384	TYR	0	0.067	0.051	34.212	0.002	0.002	0.000	0.000	0.000	0.000
364	A	385	ALA	0	0.032	0.018	37.628	0.001	0.001	0.000	0.000	0.000	0.000
365	A	386	GLY	0	-0.019	-0.012	39.927	0.001	0.001	0.000	0.000	0.000	0.000
366	A	387	GLN	0	-0.079	-0.069	40.796	0.000	0.000	0.000	0.000	0.000	0.000
367	A	388	LEU	0	-0.035	0.001	39.108	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	389	ILE	0	-0.051	-0.017	36.785	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	390	ILE	0	0.003	0.002	37.743	0.001	0.001	0.000	0.000	0.000	0.000
370	A	391	GLU	-1	-0.789	-0.915	33.628	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	392	HIS	1	0.818	0.902	36.455	0.027	0.027	0.000	0.000	0.000	0.000
372	A	393	HIS	0	-0.041	-0.011	31.399	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	394	GLY	0	0.114	0.033	33.298	0.003	0.003	0.000	0.000	0.000	0.000
374	A	395	HIS	0	-0.057	-0.040	32.378	0.003	0.003	0.000	0.000	0.000	0.000
375	A	396	ILE	0	-0.001	0.020	36.513	0.003	0.003	0.000	0.000	0.000	0.000
376	A	397	ALA	0	-0.005	-0.014	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	398	GLU	-1	-0.962	-0.989	43.428	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	399	PRO	0	0.044	0.023	40.219	0.002	0.002	0.000	0.000	0.000	0.000
379	A	400	GLY	0	0.012	0.001	42.028	0.001	0.001	0.000	0.000	0.000	0.000
380	A	401	LYS	1	0.935	0.985	44.082	0.018	0.018	0.000	0.000	0.000	0.000
381	A	402	SER	0	0.033	0.002	42.029	0.001	0.001	0.000	0.000	0.000	0.000
382	A	403	LEU	0	0.018	0.013	39.426	0.001	0.001	0.000	0.000	0.000	0.000
383	A	404	GLU	-1	-0.852	-0.942	43.494	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	405	ALA	0	-0.050	-0.019	47.053	0.001	0.001	0.000	0.000	0.000	0.000
385	A	406	ILE	0	-0.011	-0.009	42.061	0.001	0.001	0.000	0.000	0.000	0.000
386	A	407	ARG	1	0.913	0.970	44.209	0.016	0.016	0.000	0.000	0.000	0.000
387	A	408	SER	0	0.016	-0.013	46.731	0.001	0.001	0.000	0.000	0.000	0.000
388	A	409	LEU	0	0.010	0.032	47.666	0.001	0.001	0.000	0.000	0.000	0.000
389	A	410	LEU	0	-0.025	-0.023	43.261	0.001	0.001	0.000	0.000	0.000	0.000
390	A	411	CYS	0	-0.111	-0.040	47.905	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	THR	0	-0.002	0.011	50.873	0.000	0.000	0.000	0.000	0.000	0.000
392	A	413	VAL	0	0.007	0.001	49.637	0.001	0.001	0.000	0.000	0.000	0.000
393	A	414	PRO	0	-0.057	-0.021	50.282	0.001	0.001	0.000	0.000	0.000	0.000
394	A	415	SER	0	-0.024	0.004	52.488	0.001	0.001	0.000	0.000	0.000	0.000
395	A	416	GLU	-1	-0.977	-0.996	56.029	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	417	TYR	0	-0.056	-0.045	53.349	0.000	0.000	0.000	0.000	0.000	0.000
397	A	418	GLY	0	-0.028	-0.014	56.647	0.001	0.001	0.000	0.000	0.000	0.000
398	A	419	NME	0	-0.009	-0.002	59.884	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:1:MET )