FMO DATABASE

FMODB ID: 2JY6R

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	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	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7875085.390014
FMO2-HF: Nuclear repulsion	7706534.77466
FMO2-HF: Total energy	-168550.615354
FMO2-MP2: Total energy	-169043.616719

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.
0.435	3.026	0.913	-1.377	-2.127	-0.005

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 : -0.018 / 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	2	ARG	1	0.729	0.828	2.470	2.801	5.322	0.914	-1.373	-2.062	-0.005
4	A	3	VAL	0	-0.022	0.020	6.295	0.313	0.313	0.000	0.000	0.000	0.000
5	A	4	TYR	0	-0.022	-0.032	7.333	0.224	0.224	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.041	-0.019	11.920	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	6	HIS	0	0.003	-0.002	14.133	0.133	0.133	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.054	0.028	13.739	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.049	0.001	14.305	0.019	0.019	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.042	-0.012	9.623	0.018	0.018	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.031	-0.013	11.158	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.042	0.014	13.129	0.019	0.019	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.018	0.038	9.886	0.032	0.032	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.049	-0.021	12.332	0.036	0.036	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.053	0.023	5.707	-0.637	-0.637	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.716	-0.825	4.676	-4.008	-3.938	-0.001	-0.004	-0.065	0.000
17	A	16	SER	0	0.015	0.008	8.012	0.358	0.358	0.000	0.000	0.000	0.000
18	A	17	THR	0	0.020	-0.001	9.786	0.245	0.245	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.020	-0.018	11.570	0.224	0.224	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.854	-0.923	11.370	-0.746	-0.746	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.060	-0.027	13.937	0.099	0.099	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.027	0.016	15.670	0.073	0.073	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.002	-0.006	16.010	0.063	0.063	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.814	0.895	15.178	0.622	0.622	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.006	0.003	20.115	0.044	0.044	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.036	-0.010	20.395	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.008	0.012	22.492	0.023	0.023	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.067	0.023	25.383	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.866	0.931	28.407	0.189	0.189	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.004	-0.001	26.230	0.017	0.017	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.955	0.982	28.919	0.138	0.138	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.803	-0.890	29.762	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.009	0.002	31.496	0.008	0.008	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.010	-0.012	33.989	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.016	-0.016	35.378	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.026	0.033	39.367	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.019	0.011	40.370	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.036	0.017	42.246	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.056	0.040	45.330	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.036	0.008	45.961	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.046	-0.009	48.198	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.049	-0.019	47.926	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.955	0.954	48.967	0.048	0.048	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.009	0.023	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.025	-0.005	44.854	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.009	0.005	45.400	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.008	-0.006	41.042	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.874	-0.934	42.659	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.753	-0.847	41.232	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.955	0.986	40.550	0.037	0.037	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.038	0.019	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.035	-0.012	35.212	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	GLN	0	-0.002	-0.021	35.739	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.867	-0.932	35.764	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.057	-0.032	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.008	0.007	31.221	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.040	0.023	30.989	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.066	-0.023	29.826	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.016	-0.020	26.351	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.003	0.006	26.679	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.038	-0.010	27.273	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.840	0.922	26.321	0.061	0.061	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.041	0.033	22.233	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.817	-0.898	18.287	0.020	0.020	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.094	-0.064	18.492	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.852	-0.929	12.311	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.807	-0.905	16.507	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.879	0.945	18.817	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.015	0.014	15.896	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.766	0.869	13.150	0.235	0.235	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.009	0.006	18.013	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.028	0.013	20.957	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.089	0.004	14.388	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.012	-0.018	19.826	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.047	0.029	21.589	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.027	0.005	22.307	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.064	-0.024	19.379	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.010	0.006	23.621	0.004	0.004	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.018	-0.035	26.917	0.010	0.010	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.017	-0.020	22.926	0.006	0.006	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.039	-0.003	27.366	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.034	0.014	28.844	0.007	0.007	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.017	-0.015	29.344	0.007	0.007	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.795	0.895	25.994	0.188	0.188	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.026	0.022	31.729	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.038	-0.039	34.411	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.024	-0.008	35.348	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.050	-0.016	36.580	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.050	-0.026	38.171	0.007	0.007	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.012	0.000	41.485	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.880	-0.952	43.411	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.061	-0.026	38.218	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.022	-0.025	42.128	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.005	0.011	45.455	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.034	-0.007	41.958	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.021	-0.005	45.365	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	HIS	0	-0.017	-0.015	45.180	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	GLY	0	-0.008	-0.019	47.141	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.010	0.003	46.830	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.025	-0.017	45.181	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.030	-0.027	40.930	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.010	0.010	36.555	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.012	-0.015	34.653	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.027	0.008	31.255	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.009	-0.001	28.536	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.027	0.024	29.645	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	106	VAL	0	0.017	0.012	30.982	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.018	-0.002	22.376	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.032	-0.005	27.345	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.019	0.013	28.401	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.003	0.022	27.339	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.007	-0.006	24.245	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.087	-0.057	25.688	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.038	0.019	28.039	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	TYR	0	-0.077	-0.043	18.927	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.034	-0.020	23.987	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.045	-0.025	25.492	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.015	0.022	26.051	0.015	0.015	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.038	0.000	25.091	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.853	-0.936	22.851	-0.289	-0.289	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.036	-0.022	24.234	0.032	0.032	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.007	-0.018	26.229	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.030	0.025	22.425	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.809	-0.886	20.891	-0.394	-0.394	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.818	0.899	22.796	0.189	0.189	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.060	0.016	25.435	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.018	0.003	17.022	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.024	-0.017	22.046	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.017	0.009	23.503	0.012	0.012	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.007	0.013	22.847	0.014	0.014	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.038	0.024	23.400	0.020	0.020	0.000	0.000	0.000	0.000
132	A	131	VAL	0	-0.046	-0.005	16.974	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.008	-0.004	17.665	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	133	TRP	0	0.000	0.007	15.814	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.883	0.909	12.864	0.631	0.631	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.831	-0.906	13.017	-0.693	-0.693	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.963	0.988	16.124	0.319	0.319	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.018	0.013	11.968	0.040	0.040	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.008	-0.034	6.931	0.240	0.240	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.062	-0.028	10.378	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.829	0.905	12.799	0.595	0.595	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.004	0.007	14.708	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.801	-0.883	14.990	-0.578	-0.578	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.082	0.018	17.089	0.041	0.041	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.036	0.025	19.134	0.047	0.047	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.786	0.888	12.227	0.797	0.797	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.009	0.006	18.146	0.037	0.037	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.003	-0.002	20.507	0.032	0.032	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.003	-0.012	20.674	0.022	0.022	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.003	0.002	19.687	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.022	0.008	21.810	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.015	0.000	25.066	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.013	-0.005	23.566	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.017	-0.013	24.785	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.021	0.013	27.110	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.033	0.017	29.210	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.060	-0.047	25.161	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.035	0.004	29.484	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.009	-0.011	32.516	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.036	0.025	31.334	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.005	-0.014	33.387	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.026	0.015	33.271	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.787	0.864	34.258	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.023	-0.015	36.725	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.903	-0.927	38.390	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.022	-0.013	39.560	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.061	-0.044	41.190	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.057	0.032	38.695	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.057	-0.023	40.682	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.022	0.011	36.831	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.002	-0.004	38.901	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.019	-0.005	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.035	-0.041	36.372	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.013	-0.027	32.820	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.022	-0.001	35.580	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.016	0.009	32.848	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.017	0.019	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.043	-0.027	34.811	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.027	0.011	38.126	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.016	0.004	38.930	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.034	0.015	41.997	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.030	-0.021	44.386	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.021	-0.012	45.417	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.036	-0.004	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.054	-0.048	39.036	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.004	0.009	35.378	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.823	0.893	31.032	0.180	0.180	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.016	0.006	31.450	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.030	-0.028	26.902	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.017	0.018	27.460	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.031	0.012	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.021	-0.012	27.306	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.020	0.005	25.403	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.005	-0.005	26.316	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.002	0.006	29.107	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.072	-0.029	22.250	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.009	0.008	26.336	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.039	-0.012	28.042	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.011	-0.006	31.439	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.036	-0.007	33.408	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.022	0.022	32.233	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.035	-0.029	35.433	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.014	0.028	36.790	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.821	0.881	39.069	0.095	0.095	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.030	-0.019	42.845	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.017	-0.022	44.930	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.855	-0.914	47.097	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.019	0.001	43.858	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.062	-0.049	49.215	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.919	-0.958	52.307	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.027	0.009	48.922	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.881	-0.935	52.264	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.017	-0.022	54.636	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.005	-0.005	49.434	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.054	0.022	49.923	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.818	-0.877	50.991	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.802	0.894	51.622	0.058	0.058	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.034	0.017	44.836	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.753	-0.864	47.685	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.771	0.876	49.405	0.053	0.053	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.000	-0.004	43.679	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	MET	0	0.044	0.027	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.014	0.008	46.210	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.065	-0.019	48.690	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.029	-0.022	43.691	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.029	-0.035	42.693	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.004	0.017	45.330	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.013	0.008	41.194	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.850	0.902	47.912	0.049	0.049	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.036	0.006	44.631	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.006	0.009	46.314	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.073	-0.033	47.592	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.008	-0.004	44.893	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.063	-0.041	45.637	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.046	-0.010	47.033	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.063	0.026	46.695	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.050	0.004	45.528	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.003	-0.004	45.845	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.032	0.009	47.562	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.915	-0.921	46.471	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.029	-0.032	43.723	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.059	-0.045	41.578	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.004	0.000	36.383	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.038	0.029	40.386	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.063	-0.028	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.013	-0.023	37.199	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.024	0.006	34.260	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.007	-0.001	36.759	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.027	-0.018	36.371	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	HIS	1	0.816	0.910	38.861	0.060	0.060	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.001	-0.010	37.657	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.016	-0.009	40.664	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.052	0.008	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.772	0.882	43.468	0.032	0.032	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.022	0.000	44.945	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.805	0.874	46.445	0.021	0.021	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.024	0.019	48.724	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.014	-0.001	48.352	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.028	-0.028	52.581	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.011	0.009	55.029	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.024	-0.011	56.407	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.011	-0.017	59.745	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.923	-0.952	62.527	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.061	-0.022	61.250	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.045	-0.038	59.696	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.888	-0.915	60.789	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.018	0.000	54.981	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.014	-0.009	58.123	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.013	0.006	55.039	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.756	-0.836	56.208	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.079	-0.048	58.780	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.128	-0.082	61.455	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.049	-0.043	61.238	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.055	-0.051	61.560	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.003	-0.006	58.504	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.011	0.005	60.434	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.006	-0.004	55.985	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.027	0.021	55.814	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	MET	0	0.005	0.005	55.780	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.005	0.008	50.058	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.027	0.002	53.579	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.053	0.011	51.976	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.052	-0.003	52.515	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.044	0.017	49.814	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.042	-0.014	47.772	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.026	0.024	44.941	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.002	-0.003	41.359	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	HIS	0	0.000	-0.002	43.977	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	TRP	0	-0.055	-0.023	38.708	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.020	-0.004	44.437	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.829	-0.909	42.859	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.019	-0.016	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.047	-0.010	43.386	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.879	-0.946	42.076	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.157	-0.069	45.520	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.046	0.009	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.021	-0.030	45.724	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.018	0.004	40.666	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.007	0.008	44.048	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.010	-0.023	39.153	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.012	0.005	42.395	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.038	-0.033	39.228	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.042	0.021	38.414	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.036	-0.033	36.790	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.816	-0.878	34.845	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.017	-0.003	31.289	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.075	0.055	33.122	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	CYS	0	-0.050	-0.024	35.155	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.033	0.038	37.485	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.025	-0.021	36.155	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.027	-0.002	40.669	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.010	-0.005	39.903	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.054	0.028	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.017	0.019	47.541	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.037	-0.019	48.768	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.016	-0.001	50.743	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.058	-0.024	52.143	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.006	0.001	52.837	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.826	-0.891	50.461	-0.032	-0.032	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.002	-0.011	48.374	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.763	-0.870	46.325	-0.047	-0.047	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.829	0.913	45.328	0.032	0.032	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.016	-0.008	44.271	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.793	-0.890	41.658	-0.062	-0.062	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.120	0.088	40.259	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.079	-0.047	38.624	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.088	-0.078	38.533	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.042	0.019	35.397	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.001	0.025	34.006	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.064	0.017	28.823	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.007	-0.012	28.399	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.039	-0.032	29.960	0.008	0.008	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.021	0.020	33.038	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.026	-0.016	29.627	0.004	0.004	0.000	0.000	0.000	0.000
335	A	335	TRP	0	-0.028	-0.008	28.007	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.030	0.009	32.752	0.008	0.008	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.894	0.934	30.570	0.017	0.017	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.950	0.981	35.814	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.007	-0.006	36.225	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.050	-0.016	39.569	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.033	0.014	43.151	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.914	0.953	45.605	0.005	0.005	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.035	0.021	49.187	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.049	-0.020	48.549	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	HIS	0	-0.009	-0.007	51.792	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.008	0.001	47.260	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.002	0.006	51.926	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	MET	0	0.019	0.012	47.140	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.044	0.030	51.386	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLN	0	-0.059	-0.040	50.888	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.017	-0.006	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.016	0.002	48.638	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.032	-0.005	47.749	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	GLN	0	0.030	0.026	46.069	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.013	-0.001	44.487	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.035	-0.020	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.084	0.046	36.219	0.003	0.003	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.696	-0.837	39.316	-0.112	-0.112	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.022	-0.028	33.528	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.142	-0.080	36.173	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.893	-0.939	38.217	-0.086	-0.086	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.072	-0.044	35.863	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.014	0.006	31.935	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.040	0.012	36.074	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.034	-0.021	36.742	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.002	0.004	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.841	-0.942	29.634	-0.160	-0.160	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.113	-0.041	31.817	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.030	0.002	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.048	0.025	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.001	0.011	36.297	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.041	-0.001	29.099	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	373	HIS	0	0.025	0.005	32.821	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.071	-0.039	35.047	0.005	0.005	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.859	-0.891	31.982	-0.158	-0.158	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.016	-0.012	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ASN	0	-0.046	-0.034	28.319	0.008	0.008	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.045	0.021	30.141	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.003	-0.008	29.220	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.841	0.920	22.362	0.344	0.344	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.023	0.026	28.877	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	SER	0	0.015	-0.009	31.932	0.007	0.007	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.013	0.005	34.506	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.781	-0.867	35.740	-0.118	-0.118	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.929	0.940	37.902	0.097	0.097	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.035	0.034	35.321	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.857	0.917	38.604	0.098	0.098	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.021	0.013	37.692	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.014	0.019	39.797	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.727	-0.862	41.383	-0.084	-0.084	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.048	-0.033	34.642	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.002	0.024	37.806	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.007	-0.008	35.175	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.022	-0.005	38.211	0.005	0.005	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.037	-0.018	39.077	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.023	-0.011	41.597	0.003	0.003	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.000	0.000	40.048	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.874	-0.952	43.950	-0.045	-0.045	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.005	0.001	43.744	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.777	-0.883	47.072	-0.034	-0.034	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.031	-0.012	48.747	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.765	-0.853	48.255	-0.026	-0.026	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-1.022	-1.008	51.247	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	416	PRO	0	-0.045	-0.033	57.678	0.000	0.000	0.000	0.000	0.000	0.000
405	A	417	GLU	-1	-0.921	-0.958	56.081	0.001	0.001	0.000	0.000	0.000	0.000
406	A	418	VAL	0	0.005	-0.005	55.426	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	LEU	0	-0.046	-0.019	51.256	0.000	0.000	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.912	-0.966	53.968	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	421	VAL	0	-0.039	-0.013	49.711	0.000	0.000	0.000	0.000	0.000	0.000
410	A	422	THR	0	0.038	0.009	53.125	0.000	0.000	0.000	0.000	0.000	0.000
411	A	423	LEU	0	-0.064	-0.027	48.529	0.000	0.000	0.000	0.000	0.000	0.000
412	A	424	ASN	0	0.019	-0.005	52.823	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	425	ARG	1	0.925	0.972	54.572	0.024	0.024	0.000	0.000	0.000	0.000
414	A	426	PRO	0	0.003	0.006	51.224	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	PHE	0	-0.028	-0.012	46.693	0.001	0.001	0.000	0.000	0.000	0.000
416	A	428	LEU	0	0.024	0.008	42.604	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	429	PHE	0	-0.029	-0.008	41.788	0.004	0.004	0.000	0.000	0.000	0.000
418	A	430	ALA	0	0.040	0.020	36.886	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	431	VAL	0	-0.045	-0.007	36.050	0.005	0.005	0.000	0.000	0.000	0.000
420	A	432	TYR	0	0.008	-0.005	28.893	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	433	ASP	-1	-0.732	-0.851	29.389	-0.048	-0.048	0.000	0.000	0.000	0.000
422	A	434	GLN	0	-0.048	-0.043	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	435	SER	0	-0.100	-0.048	27.083	0.000	0.000	0.000	0.000	0.000	0.000
424	A	436	ALA	0	0.038	0.009	25.099	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	437	THR	0	-0.072	-0.036	24.718	-0.014	-0.014	0.000	0.000	0.000	0.000
426	A	438	ALA	0	0.032	0.033	27.025	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	439	LEU	0	0.001	-0.005	28.789	0.009	0.009	0.000	0.000	0.000	0.000
428	A	440	HIS	0	0.024	0.020	30.024	-0.009	-0.009	0.000	0.000	0.000	0.000
429	A	441	PHE	0	-0.014	-0.007	33.205	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	442	LEU	0	-0.001	0.002	34.617	0.004	0.004	0.000	0.000	0.000	0.000
431	A	443	GLY	0	0.033	0.016	38.555	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	444	ARG	1	0.826	0.919	42.224	0.050	0.050	0.000	0.000	0.000	0.000
433	A	445	VAL	0	0.004	0.012	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	446	ALA	0	0.003	0.009	49.003	0.002	0.002	0.000	0.000	0.000	0.000
435	A	447	ASN	0	0.027	-0.019	52.198	0.002	0.002	0.000	0.000	0.000	0.000
436	A	448	PRO	0	0.022	0.016	52.441	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	449	LEU	0	-0.001	0.019	53.583	0.002	0.002	0.000	0.000	0.000	0.000

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