FMO DATABASE

FMODB ID: MV5GZ

Calculation Name: 2WXW-A-Xray372

Preferred Name: Angiotensinogen

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2WXW

Chain ID: A

ChEMBL ID: CHEMBL3596085

UniProt ID: P01019

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7874439.19129
FMO2-HF: Nuclear repulsion	7705893.708069
FMO2-HF: Total energy	-168545.483221
FMO2-MP2: Total energy	-169038.897997

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
2.356	5.217	1.383	-1.739	-2.506	-0.003

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.014

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	2	ARG	1	0.882	0.937	2.734	1.292	4.153	1.383	-1.739	-2.506	-0.003
4	A	3	VAL	0	0.001	0.031	5.801	0.457	0.457	0.000	0.000	0.000	0.000
5	A	4	TYR	0	0.031	0.014	7.645	0.174	0.174	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.046	-0.015	11.476	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	6	HIS	0	-0.008	-0.015	13.708	0.052	0.052	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.055	0.025	13.313	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.044	0.006	14.031	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.047	-0.003	9.340	0.130	0.130	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.044	-0.020	10.639	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.027	0.002	12.730	0.056	0.056	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.006	0.032	9.543	0.132	0.132	0.000	0.000	0.000	0.000
14	A	13	HIS	0	0.005	0.008	12.292	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.019	0.003	6.411	-0.367	-0.367	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.847	-0.926	5.946	1.946	1.946	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.042	0.019	8.001	0.110	0.110	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.041	-0.035	9.730	0.032	0.032	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.011	-0.030	11.639	0.020	0.020	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.892	-0.946	11.376	0.521	0.521	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.057	-0.029	13.923	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.000	-0.001	15.467	0.029	0.029	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.005	0.000	15.877	0.022	0.022	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.892	0.946	17.829	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.020	-0.015	20.430	0.007	0.007	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.012	0.009	20.241	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.041	-0.007	22.337	0.008	0.008	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.077	0.029	25.313	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.871	0.933	28.643	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	29	PRO	0	-0.012	0.000	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.981	0.992	29.366	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.890	-0.951	29.890	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.004	0.000	31.733	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.029	-0.020	34.705	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	PHE	0	0.002	-0.003	34.759	0.004	0.004	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.021	0.022	39.096	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.022	0.024	40.448	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.035	0.002	42.284	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.058	0.037	45.542	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.050	0.011	46.037	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.080	-0.025	48.316	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.045	-0.012	48.278	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.966	0.966	49.450	0.057	0.057	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.013	0.022	44.190	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.029	-0.008	44.962	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.027	0.014	45.259	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.019	-0.009	40.974	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.894	-0.949	42.283	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.784	-0.893	41.034	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.929	0.963	40.370	0.107	0.107	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.045	0.021	39.899	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.039	-0.009	34.906	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.054	0.013	35.557	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.894	-0.953	35.404	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.066	-0.035	30.935	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.000	-0.003	31.028	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.043	0.032	30.597	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.049	-0.010	29.201	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.030	-0.018	26.053	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.004	0.013	26.206	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.074	-0.027	26.831	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.838	0.912	26.014	0.228	0.228	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.016	0.019	21.796	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.893	-0.925	18.021	-0.589	-0.589	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.066	-0.068	18.196	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.926	-0.966	13.126	-1.185	-1.185	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.813	-0.923	16.184	-0.730	-0.730	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.941	0.975	18.402	0.468	0.468	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.013	0.016	15.649	0.026	0.026	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.900	0.965	13.247	0.971	0.971	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.016	0.001	17.820	0.035	0.035	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.035	0.018	20.779	0.033	0.033	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.087	-0.011	14.513	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.030	-0.027	19.753	0.032	0.032	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.054	0.020	21.514	0.046	0.046	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.021	-0.008	22.263	0.048	0.048	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.074	-0.024	19.557	0.024	0.024	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.027	0.018	23.535	0.034	0.034	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.001	-0.013	26.765	0.037	0.037	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.024	-0.028	22.674	0.016	0.016	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.021	0.008	27.066	0.019	0.019	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.028	0.017	28.578	0.021	0.021	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.009	-0.013	29.670	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.881	0.954	24.954	0.295	0.295	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.009	0.009	31.284	0.014	0.014	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.052	-0.059	33.998	0.012	0.012	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.031	-0.013	35.028	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.060	-0.026	36.205	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.049	-0.015	37.583	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.020	-0.001	41.143	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.847	-0.932	42.547	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.056	-0.031	37.820	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.014	-0.028	41.636	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.022	0.014	44.880	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.029	0.000	41.474	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.042	-0.014	44.786	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.008	-0.007	45.687	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	GLY	0	-0.031	-0.010	46.160	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.008	-0.001	46.362	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.002	-0.004	44.704	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.023	-0.024	40.225	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.022	0.028	36.056	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.014	-0.018	34.341	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.045	0.019	31.034	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.022	0.013	28.631	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.063	0.044	29.490	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.036	-0.020	31.200	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.031	-0.001	22.232	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.044	-0.009	27.224	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.011	0.003	28.276	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.002	0.002	26.995	0.010	0.010	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.024	-0.021	24.207	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.030	-0.024	25.420	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.020	-0.014	27.892	0.013	0.013	0.000	0.000	0.000	0.000
115	A	114	TYR	0	-0.098	-0.067	18.764	0.024	0.024	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.024	0.001	23.593	0.004	0.004	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.076	-0.039	25.539	0.015	0.015	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.044	0.026	25.321	0.011	0.011	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.032	0.703	24.604	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.884	-0.944	23.092	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.026	-0.011	24.143	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.041	-0.006	26.010	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.049	0.012	22.840	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.912	-0.971	21.373	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.890	0.961	22.753	0.073	0.073	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.055	0.022	25.242	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.036	-0.017	16.998	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.039	-0.022	21.789	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.014	0.013	23.181	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.002	-0.007	22.771	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.013	-0.007	22.912	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	131	VAL	0	-0.053	-0.008	16.336	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.016	0.025	17.558	0.040	0.040	0.000	0.000	0.000	0.000
134	A	133	TRP	0	0.020	0.006	15.657	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.908	0.932	11.948	0.078	0.078	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.868	-0.935	12.639	0.045	0.045	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.962	0.988	15.778	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.005	0.017	11.419	0.038	0.038	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.017	-0.002	6.985	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.023	-0.018	10.275	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.924	0.985	12.472	0.102	0.102	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.013	0.011	14.424	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.856	-0.929	14.939	-0.511	-0.511	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.062	0.022	17.022	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.030	0.012	19.253	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.909	0.975	11.607	1.084	1.084	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.026	0.017	18.299	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.026	-0.020	20.352	0.019	0.019	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.015	-0.005	20.859	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.025	-0.012	19.546	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.024	0.015	21.597	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.063	0.029	24.890	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.023	-0.014	23.480	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.001	-0.004	24.460	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.001	0.034	26.732	0.031	0.031	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.030	0.011	29.071	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.088	-0.051	24.512	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.007	0.021	29.137	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.044	-0.021	32.205	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.029	0.023	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.012	-0.022	33.685	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.000	0.008	33.230	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.897	0.936	34.128	0.214	0.214	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.030	-0.006	36.640	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.940	-0.935	37.998	-0.154	-0.154	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.029	-0.033	39.257	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.024	-0.033	40.933	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.079	0.038	38.847	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.094	-0.048	40.772	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.028	0.019	36.163	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.002	0.002	38.753	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.005	-0.003	33.135	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.051	-0.041	35.951	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.001	-0.033	32.873	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.041	0.009	35.077	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.033	0.012	32.589	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.006	0.013	35.988	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.034	-0.026	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.011	0.006	37.921	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.005	0.004	38.727	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.097	0.045	41.460	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.028	-0.017	44.070	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.030	-0.019	45.184	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.000	0.020	37.886	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.056	-0.033	39.213	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.014	0.015	34.842	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.861	0.915	30.404	0.069	0.069	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.045	0.028	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.041	-0.029	26.695	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.025	0.010	27.292	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.053	0.020	28.875	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.025	-0.019	26.994	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.022	0.014	25.382	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.017	-0.008	26.319	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.022	-0.002	28.828	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.086	-0.031	22.204	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.016	0.001	26.300	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.019	-0.030	27.583	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.004	0.003	31.048	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.018	0.003	33.063	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.011	0.022	32.138	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.042	-0.035	35.476	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.008	0.018	36.711	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.845	0.885	39.133	0.099	0.099	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.019	0.001	42.849	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.017	-0.016	44.845	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.882	-0.944	47.255	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.014	-0.006	43.910	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.049	-0.024	48.888	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.918	-0.957	51.788	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.021	0.006	48.899	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.891	-0.935	51.969	-0.056	-0.056	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.008	-0.003	54.509	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.035	-0.022	49.121	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.052	0.009	49.565	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.891	-0.935	50.642	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.863	0.913	51.338	0.059	0.059	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.006	0.007	44.504	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.829	-0.914	47.316	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.829	0.903	49.397	0.061	0.061	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.012	0.002	43.417	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	MET	0	0.091	0.056	41.278	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.019	0.020	46.072	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.053	-0.015	48.605	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.034	-0.022	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.056	-0.059	42.745	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.032	0.028	44.875	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.020	-0.023	41.354	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.897	0.946	47.410	0.085	0.085	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.071	0.047	44.188	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.006	-0.010	46.634	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.077	-0.035	47.704	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.063	0.016	45.551	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.055	-0.018	45.474	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.049	-0.006	46.610	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.040	0.014	46.182	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.004	0.022	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.012	-0.024	45.672	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.035	0.011	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-1.013	-0.989	46.923	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.024	-0.024	43.486	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.056	-0.035	40.812	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.034	-0.019	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.054	0.023	39.896	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.049	-0.022	31.665	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.040	0.013	37.004	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.001	-0.004	33.917	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.033	-0.022	36.642	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.009	-0.001	36.046	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	HIS	1	0.875	0.953	38.368	0.143	0.143	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.010	-0.006	37.061	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.016	0.014	40.447	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.062	0.015	41.099	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.885	0.981	42.894	0.130	0.130	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.022	-0.007	44.280	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.945	0.963	46.154	0.132	0.132	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.025	-0.004	48.161	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.036	0.011	47.683	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.028	-0.029	52.144	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.008	0.018	55.071	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.039	-0.016	56.346	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.023	-0.018	59.625	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.924	-0.956	62.687	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.060	-0.020	60.931	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.001	-0.007	59.285	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.990	-0.988	60.390	-0.064	-0.064	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.051	-0.025	54.470	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.002	-0.006	57.974	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.005	0.000	54.569	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.782	-0.875	55.957	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.057	-0.044	58.550	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.105	-0.041	61.309	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.024	-0.034	60.791	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.020	0.011	61.719	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.021	-0.017	58.237	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.007	0.013	60.810	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.020	-0.005	55.794	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.009	0.017	55.382	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.022	0.006	54.953	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.007	0.005	50.271	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.001	0.010	53.089	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.039	0.005	51.527	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.041	-0.009	52.485	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.033	0.012	49.731	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.051	-0.028	47.578	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.051	0.044	44.605	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.015	-0.010	40.601	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	HIS	0	0.000	-0.016	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TRP	0	-0.039	-0.017	38.038	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.015	0.011	43.712	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.871	-0.934	42.557	-0.131	-0.131	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.008	-0.008	44.652	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.072	-0.027	43.195	0.010	0.010	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.866	-0.926	42.290	-0.121	-0.121	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.129	-0.061	45.710	0.006	0.006	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.063	0.017	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.058	-0.040	45.390	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.032	0.038	40.625	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.002	0.009	43.494	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.012	0.001	38.797	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.001	0.000	42.233	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.054	-0.034	38.842	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.071	0.042	37.955	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.039	-0.044	36.206	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.931	-0.950	34.325	-0.250	-0.250	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.006	-0.001	31.780	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.101	0.079	32.611	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	308	CYS	0	-0.048	-0.028	34.927	0.015	0.015	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.039	0.031	37.164	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.009	-0.005	35.915	0.007	0.007	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.020	-0.004	40.211	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.031	-0.022	39.524	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.048	0.013	43.622	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.000	0.015	47.079	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.032	-0.036	48.434	0.008	0.008	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.001	-0.005	50.568	0.005	0.005	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.016	-0.013	51.427	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.062	-0.012	52.434	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.835	-0.922	50.232	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.009	-0.017	47.646	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.803	-0.903	45.991	-0.104	-0.104	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.834	0.921	44.697	0.082	0.082	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.008	0.007	43.873	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.830	-0.912	41.362	-0.142	-0.142	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.119	0.091	40.582	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.097	-0.058	38.836	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.096	-0.082	38.214	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.047	0.019	35.530	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.008	0.019	34.085	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.058	0.018	28.124	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.015	-0.015	28.361	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.048	-0.029	30.065	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.005	0.004	33.191	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.001	0.000	28.230	0.013	0.013	0.000	0.000	0.000	0.000
335	A	335	TRP	0	-0.045	-0.017	27.979	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.006	0.028	32.420	0.011	0.011	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.899	0.944	30.938	0.274	0.274	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.954	0.987	35.586	0.140	0.140	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.017	-0.007	35.825	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.044	-0.018	39.227	0.006	0.006	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.029	0.014	42.904	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.923	0.953	45.057	0.116	0.116	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.029	-0.005	48.613	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.067	-0.031	48.423	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.011	0.000	51.505	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.017	0.010	47.126	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	THR	0	0.039	-0.008	51.638	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	MET	0	0.015	0.011	47.258	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.052	0.022	51.037	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	GLN	0	-0.019	-0.012	50.987	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.008	-0.004	46.136	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.010	-0.001	48.519	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.035	-0.011	47.578	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	GLN	0	0.033	0.022	45.956	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.047	0.013	44.119	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.062	-0.015	42.614	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.070	0.039	35.714	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.710	-0.867	39.501	-0.119	-0.119	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.011	-0.015	33.179	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.082	-0.036	36.248	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.892	-0.939	37.620	-0.091	-0.091	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.104	-0.039	35.149	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.007	-0.007	31.633	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.047	-0.008	35.613	0.008	0.008	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.050	-0.017	36.247	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.010	0.014	32.785	0.005	0.005	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.894	-0.965	29.361	-0.173	-0.173	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.119	-0.045	31.858	0.006	0.006	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.036	0.018	31.983	0.006	0.006	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.080	0.027	33.553	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.023	-0.009	35.921	0.005	0.005	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.052	-0.020	28.872	0.005	0.005	0.000	0.000	0.000	0.000
373	A	373	HIS	0	0.000	0.005	32.098	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.043	-0.013	34.805	0.003	0.003	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.960	-0.964	32.984	-0.040	-0.040	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.035	-0.017	33.632	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	377	ASN	0	-0.078	-0.043	29.478	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.106	0.046	29.919	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.018	-0.705	28.644	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.925	0.969	22.022	0.146	0.146	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.026	0.040	28.738	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	SER	0	0.005	-0.015	31.590	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	ASN	0	0.004	0.011	33.947	0.007	0.007	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.862	-0.933	35.869	-0.039	-0.039	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.914	0.936	37.587	0.027	0.027	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.039	0.014	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.936	0.960	38.329	0.048	0.048	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.010	0.016	36.953	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.028	0.028	39.525	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.762	-0.883	40.731	-0.097	-0.097	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.092	-0.043	34.346	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.000	0.012	37.497	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.018	-0.005	33.941	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	SER	0	0.010	0.002	38.169	0.005	0.005	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.031	-0.014	38.299	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.048	-0.035	41.076	0.008	0.008	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.010	0.004	39.450	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.899	-0.959	43.371	-0.109	-0.109	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.050	-0.023	43.415	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.873	-0.957	46.532	-0.115	-0.115	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.021	-0.016	48.244	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.897	-0.943	47.533	-0.122	-0.122	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-1.010	-0.998	51.089	-0.088	-0.088	0.000	0.000	0.000	0.000
404	A	416	PRO	0	-0.019	-0.013	57.265	0.001	0.001	0.000	0.000	0.000	0.000
405	A	417	GLU	-1	-0.947	-0.980	55.715	-0.087	-0.087	0.000	0.000	0.000	0.000
406	A	418	VAL	0	-0.012	0.013	55.099	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	419	LEU	0	-0.015	-0.010	50.951	0.002	0.002	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.926	-0.967	53.778	-0.084	-0.084	0.000	0.000	0.000	0.000
409	A	421	VAL	0	-0.042	-0.009	49.570	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	THR	0	0.019	0.011	52.664	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	LEU	0	-0.057	-0.027	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	424	ASN	0	0.039	0.015	52.833	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	425	ARG	1	0.956	0.987	54.511	0.080	0.080	0.000	0.000	0.000	0.000
414	A	426	PRO	0	-0.006	0.002	50.962	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	427	PHE	0	-0.023	-0.004	46.388	0.000	0.000	0.000	0.000	0.000	0.000
416	A	428	LEU	0	0.019	0.008	42.551	0.001	0.001	0.000	0.000	0.000	0.000
417	A	429	PHE	0	-0.031	-0.006	41.606	0.000	0.000	0.000	0.000	0.000	0.000
418	A	430	ALA	0	0.050	0.013	36.635	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	431	VAL	0	-0.045	0.015	35.811	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	432	TYR	0	0.009	-0.022	28.947	-0.018	-0.018	0.000	0.000	0.000	0.000
421	A	433	ASP	-1	-0.757	-0.857	29.797	-0.298	-0.298	0.000	0.000	0.000	0.000
422	A	434	GLN	0	-0.086	-0.070	29.413	-0.007	-0.007	0.000	0.000	0.000	0.000
423	A	435	SER	0	-0.093	-0.076	27.108	-0.028	-0.028	0.000	0.000	0.000	0.000
424	A	436	ALA	0	0.035	0.013	24.871	-0.038	-0.038	0.000	0.000	0.000	0.000
425	A	437	THR	0	-0.031	-0.022	24.236	-0.027	-0.027	0.000	0.000	0.000	0.000
426	A	438	ALA	0	-0.006	0.025	26.485	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	439	LEU	0	-0.016	0.008	28.276	0.015	0.015	0.000	0.000	0.000	0.000
428	A	440	HIS	0	0.032	0.009	30.320	0.011	0.011	0.000	0.000	0.000	0.000
429	A	441	PHE	0	-0.008	-0.010	33.135	0.008	0.008	0.000	0.000	0.000	0.000
430	A	442	LEU	0	0.019	0.011	34.123	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	443	GLY	0	0.029	0.013	38.130	0.003	0.003	0.000	0.000	0.000	0.000
432	A	444	ARG	1	0.938	0.984	41.798	0.102	0.102	0.000	0.000	0.000	0.000
433	A	445	VAL	0	-0.008	0.004	45.206	0.002	0.002	0.000	0.000	0.000	0.000
434	A	446	ALA	0	-0.025	-0.008	48.596	0.002	0.002	0.000	0.000	0.000	0.000
435	A	447	ASN	0	0.056	-0.008	51.740	0.001	0.001	0.000	0.000	0.000	0.000
436	A	448	PRO	0	0.001	0.013	52.586	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	449	LEU	0	-0.003	0.016	53.510	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)