FMO DATABASE

FMODB ID: J2QJ9

Calculation Name: 3C8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C8T

Chain ID: A

ChEMBL ID:

UniProt ID: Q11C84

Base Structure: X-ray

Registration Date: 2023-09-27

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6496041.862796
FMO2-HF: Nuclear repulsion	6333174.149588
FMO2-HF: Total energy	-162867.713208
FMO2-MP2: Total energy	-163338.930524

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:19:PRO)

Summations of interaction energy for fragment #1(A:19:PRO)

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.
-1.779	1.234	2.149	-1.758	-3.405	-0.007

Interaction energy analysis for fragmet #1(A:19:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.005

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	21	TYR	0	-0.003	-0.009	2.666	-2.063	0.950	2.149	-1.758	-3.405	-0.007
4	A	22	GLY	0	0.046	0.024	6.183	0.365	0.365	0.000	0.000	0.000	0.000
5	A	23	ARG	1	0.858	0.938	8.122	0.250	0.250	0.000	0.000	0.000	0.000
6	A	24	SER	0	0.035	0.022	8.991	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	25	PHE	0	0.038	0.009	9.539	0.151	0.151	0.000	0.000	0.000	0.000
8	A	26	ALA	0	-0.033	-0.016	10.028	0.106	0.106	0.000	0.000	0.000	0.000
9	A	27	ASP	-1	-0.753	-0.850	12.063	-0.379	-0.379	0.000	0.000	0.000	0.000
10	A	28	ASP	-1	-0.837	-0.925	11.602	-0.631	-0.631	0.000	0.000	0.000	0.000
11	A	29	LYS	1	0.868	0.909	13.864	0.238	0.238	0.000	0.000	0.000	0.000
12	A	30	MET	0	-0.034	0.028	15.921	0.043	0.043	0.000	0.000	0.000	0.000
13	A	31	ARG	1	0.877	0.924	9.250	0.667	0.667	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.874	-0.912	14.177	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.019	0.017	16.881	0.030	0.030	0.000	0.000	0.000	0.000
16	A	34	PHE	0	0.039	0.006	16.198	0.021	0.021	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.025	-0.005	15.416	0.016	0.016	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.034	0.008	16.040	0.012	0.012	0.000	0.000	0.000	0.000
19	A	37	GLN	0	0.048	0.009	17.128	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.021	-0.005	19.776	0.011	0.011	0.000	0.000	0.000	0.000
21	A	39	PHE	0	0.052	0.029	19.996	0.011	0.011	0.000	0.000	0.000	0.000
22	A	40	ILE	0	0.042	0.019	21.536	0.006	0.006	0.000	0.000	0.000	0.000
23	A	41	SER	0	-0.054	-0.038	23.804	0.002	0.002	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.830	0.881	24.022	0.084	0.084	0.000	0.000	0.000	0.000
25	A	43	CYS	0	-0.037	-0.006	24.929	0.003	0.003	0.000	0.000	0.000	0.000
26	A	44	VAL	0	-0.004	-0.004	27.780	0.004	0.004	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.861	-0.914	29.293	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	46	THR	0	0.006	-0.011	29.797	0.000	0.000	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.769	-0.889	31.671	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	48	VAL	0	-0.032	-0.015	33.887	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	ALA	0	-0.017	0.003	35.362	0.001	0.001	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.020	-0.002	36.040	0.001	0.001	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.058	0.027	38.034	0.001	0.001	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.831	0.886	38.133	0.026	0.026	0.000	0.000	0.000	0.000
35	A	53	ALA	0	0.012	0.007	40.905	0.000	0.000	0.000	0.000	0.000	0.000
36	A	54	GLN	0	-0.022	-0.041	41.021	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.003	0.018	44.150	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	ARG	1	0.791	0.872	42.561	0.026	0.026	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.059	-0.013	44.725	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.002	0.007	48.483	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	ILE	0	-0.088	-0.045	45.042	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.024	-0.003	42.273	0.001	0.001	0.000	0.000	0.000	0.000
43	A	61	PRO	0	0.020	0.014	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.913	-0.966	46.488	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.916	-0.960	46.440	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	64	ALA	0	0.049	0.027	43.816	0.001	0.001	0.000	0.000	0.000	0.000
47	A	65	ALA	0	0.049	0.029	41.975	0.000	0.000	0.000	0.000	0.000	0.000
48	A	66	ALA	0	-0.038	-0.005	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	67	GLY	0	0.013	-0.001	42.234	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	ILE	0	0.014	0.007	37.062	0.001	0.001	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.036	-0.031	37.507	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	70	ALA	0	-0.052	-0.032	37.964	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	71	ALA	0	0.016	0.013	36.742	0.001	0.001	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.061	0.018	33.662	0.001	0.001	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.866	0.932	33.289	0.012	0.012	0.000	0.000	0.000	0.000
56	A	74	THR	0	-0.076	-0.035	34.608	0.001	0.001	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.000	0.020	28.490	0.004	0.004	0.000	0.000	0.000	0.000
58	A	76	ALA	0	-0.004	-0.010	28.122	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	77	PRO	0	-0.006	0.013	24.630	0.006	0.006	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.828	-0.908	24.956	0.067	0.067	0.000	0.000	0.000	0.000
61	A	79	MET	0	-0.057	-0.030	19.378	0.001	0.001	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.825	-0.917	17.409	0.127	0.127	0.000	0.000	0.000	0.000
63	A	81	ARG	1	0.850	0.922	20.061	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.000	0.004	22.065	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	83	ARG	1	0.797	0.914	14.301	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.883	-0.936	19.544	0.156	0.156	0.000	0.000	0.000	0.000
67	A	85	ASP	-1	-0.831	-0.925	21.531	0.062	0.062	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.067	-0.065	20.248	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.967	-0.976	18.266	0.097	0.097	0.000	0.000	0.000	0.000
70	A	88	ILE	0	-0.077	-0.026	21.176	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	89	VAL	0	-0.035	-0.018	24.967	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	90	GLY	0	-0.023	0.003	22.930	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	91	TYR	0	-0.014	-0.036	22.670	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.055	0.035	21.768	0.005	0.005	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.046	-0.029	24.044	0.002	0.002	0.000	0.000	0.000	0.000
76	A	94	LEU	0	-0.002	0.012	27.415	0.000	0.000	0.000	0.000	0.000	0.000
77	A	95	PRO	0	0.124	0.058	25.686	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.023	-0.006	26.148	0.002	0.002	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.011	-0.008	28.142	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	98	GLU	-1	-0.942	-0.970	30.954	0.031	0.031	0.000	0.000	0.000	0.000
81	A	99	GLN	0	-0.008	-0.011	25.826	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.016	-0.003	31.209	0.000	0.000	0.000	0.000	0.000	0.000
83	A	101	SER	0	-0.005	-0.019	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.045	-0.019	34.187	0.000	0.000	0.000	0.000	0.000	0.000
85	A	103	HIS	0	-0.048	-0.023	33.866	0.003	0.003	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.006	-0.006	35.977	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	105	GLY	0	-0.003	0.008	38.704	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.921	-0.973	41.036	0.011	0.011	0.000	0.000	0.000	0.000
89	A	107	ALA	0	-0.039	-0.006	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.035	0.001	38.825	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.852	0.929	38.900	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	110	TYR	0	0.012	-0.004	41.119	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	LEU	0	0.025	0.021	34.879	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	112	HIS	1	0.798	0.888	32.075	0.013	0.013	0.000	0.000	0.000	0.000
95	A	113	TRP	0	-0.017	0.005	36.184	0.001	0.001	0.000	0.000	0.000	0.000
96	A	114	GLY	0	0.013	0.004	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.008	0.022	34.245	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	116	THR	0	-0.073	-0.033	32.265	0.005	0.005	0.000	0.000	0.000	0.000
99	A	117	THR	0	0.008	-0.015	27.077	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	118	GLN	0	0.020	0.002	28.135	0.004	0.004	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.729	-0.840	29.192	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	120	ILE	0	0.004	0.005	28.169	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	121	MET	0	0.011	0.014	22.336	0.000	0.000	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.751	-0.839	25.249	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	123	THR	0	0.027	0.009	27.164	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.009	-0.005	24.893	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	125	THR	0	0.001	-0.023	21.932	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	126	VAL	0	-0.002	0.002	24.086	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.042	-0.017	27.012	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.027	-0.004	19.921	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	129	ILE	0	0.005	-0.003	23.298	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.880	0.945	24.599	0.072	0.072	0.000	0.000	0.000	0.000
113	A	131	ASP	-1	-0.847	-0.913	24.662	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	132	GLY	0	0.019	-0.006	22.476	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	133	LEU	0	0.001	-0.007	23.108	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.025	0.025	25.889	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	135	LEU	0	-0.049	-0.021	20.271	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	ILE	0	0.005	-0.005	20.494	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	137	SER	0	0.038	0.017	24.159	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.817	0.896	23.883	0.182	0.182	0.000	0.000	0.000	0.000
121	A	139	ARG	1	0.760	0.864	19.221	0.280	0.280	0.000	0.000	0.000	0.000
122	A	140	ILE	0	0.029	0.007	25.484	0.001	0.001	0.000	0.000	0.000	0.000
123	A	141	GLU	-1	-0.815	-0.893	27.596	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	142	SER	0	-0.061	-0.037	27.064	0.013	0.013	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.003	0.011	25.463	0.005	0.005	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.818	0.876	28.553	0.118	0.118	0.000	0.000	0.000	0.000
127	A	145	LYS	1	0.854	0.921	32.076	0.120	0.120	0.000	0.000	0.000	0.000
128	A	146	ALA	0	0.028	0.018	29.694	0.007	0.007	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.009	-0.002	29.432	0.005	0.005	0.000	0.000	0.000	0.000
130	A	148	ALA	0	0.007	0.003	32.737	0.007	0.007	0.000	0.000	0.000	0.000
131	A	149	ALA	0	-0.039	-0.021	34.557	0.007	0.007	0.000	0.000	0.000	0.000
132	A	150	LEU	0	0.000	0.000	30.666	0.006	0.006	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.026	-0.016	35.285	0.005	0.005	0.000	0.000	0.000	0.000
134	A	152	ARG	1	0.933	0.959	37.661	0.089	0.089	0.000	0.000	0.000	0.000
135	A	153	ASN	0	-0.039	-0.030	38.148	0.006	0.006	0.000	0.000	0.000	0.000
136	A	154	HIS	0	0.057	0.043	36.120	0.006	0.006	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.740	0.836	39.878	0.064	0.064	0.000	0.000	0.000	0.000
138	A	156	ASP	-1	-0.812	-0.897	42.373	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.028	-0.019	39.225	0.004	0.004	0.000	0.000	0.000	0.000
140	A	158	PRO	0	-0.020	0.003	41.107	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	159	MET	0	0.003	-0.010	35.150	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	160	ALA	0	0.031	0.016	39.356	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	GLY	0	0.014	0.012	38.479	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	162	ARG	1	0.764	0.833	34.712	0.099	0.099	0.000	0.000	0.000	0.000
145	A	163	THR	0	0.019	0.009	37.191	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	164	HIS	0	-0.019	-0.019	34.986	0.003	0.003	0.000	0.000	0.000	0.000
147	A	165	LEU	0	-0.005	-0.004	30.236	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	GLN	0	-0.017	0.006	34.551	0.005	0.005	0.000	0.000	0.000	0.000
149	A	167	HIS	0	0.010	-0.015	38.227	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	168	ALA	0	-0.044	-0.006	40.819	0.002	0.002	0.000	0.000	0.000	0.000
151	A	169	LEU	0	0.039	0.013	42.831	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	PRO	0	0.006	0.009	42.903	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.036	-0.003	39.145	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	THR	0	0.008	-0.008	40.920	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	PHE	0	0.043	0.005	31.664	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	174	GLY	0	0.024	0.023	36.404	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	175	TYR	0	0.019	-0.006	38.107	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	176	LYS	1	0.830	0.912	32.236	0.118	0.118	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.032	0.021	33.397	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	178	ALA	0	0.048	0.021	34.437	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	179	VAL	0	-0.020	-0.010	34.431	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	TRP	0	-0.027	-0.023	30.428	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.010	0.007	32.070	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.015	-0.014	33.763	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.055	-0.025	30.998	0.003	0.003	0.000	0.000	0.000	0.000
166	A	184	PHE	0	0.054	0.002	26.370	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.759	-0.827	31.397	-0.103	-0.103	0.000	0.000	0.000	0.000
168	A	186	ARG	1	0.889	0.936	34.355	0.109	0.109	0.000	0.000	0.000	0.000
169	A	187	HIS	0	-0.032	-0.019	29.014	0.006	0.006	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.035	0.012	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	ALA	0	0.002	0.007	32.570	0.002	0.002	0.000	0.000	0.000	0.000
172	A	190	ARG	1	0.951	0.973	31.560	0.118	0.118	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.029	0.011	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.888	-0.946	30.901	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.994	-0.995	34.210	-0.085	-0.085	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.026	-0.018	29.101	0.004	0.004	0.000	0.000	0.000	0.000
177	A	195	SER	0	-0.001	-0.003	31.053	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.046	-0.037	32.050	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.779	0.870	33.168	0.095	0.095	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.026	0.011	27.232	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	LEU	0	-0.048	-0.008	28.612	0.000	0.000	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.010	0.002	31.700	0.007	0.007	0.000	0.000	0.000	0.000
183	A	201	VAL	0	0.014	0.004	32.095	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	GLU	-1	-0.751	-0.843	31.467	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.013	-0.037	33.437	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	SER	0	-0.005	-0.021	35.732	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	GLY	0	0.029	0.018	36.344	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	ALA	0	-0.035	-0.036	35.645	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	207	SER	0	0.001	-0.001	35.601	0.000	0.000	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.073	0.035	37.414	0.000	0.000	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.020	-0.011	38.550	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.028	0.011	39.155	0.002	0.002	0.000	0.000	0.000	0.000
193	A	211	ALA	0	0.041	0.018	41.948	0.002	0.002	0.000	0.000	0.000	0.000
194	A	212	SER	0	-0.018	-0.007	41.662	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	LEU	0	-0.026	-0.007	41.728	0.001	0.001	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.010	0.008	45.574	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	THR	0	-0.037	-0.032	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.832	0.900	47.670	0.016	0.016	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.043	0.029	43.806	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.064	0.007	42.985	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.839	-0.904	43.869	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	220	VAL	0	0.004	0.006	40.309	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	GLN	0	-0.015	-0.007	38.341	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.903	0.957	39.658	0.027	0.027	0.000	0.000	0.000	0.000
205	A	223	GLU	-1	-0.767	-0.852	41.581	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	224	LEU	0	0.001	0.010	35.424	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	ALA	0	0.014	0.007	36.809	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	ARG	1	0.834	0.890	37.578	0.029	0.029	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.836	-0.887	37.864	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	228	LEU	0	0.014	0.017	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	ASN	0	-0.068	-0.018	34.152	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	230	LEU	0	-0.012	-0.002	31.304	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	231	GLY	0	0.027	0.015	35.365	0.004	0.004	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.023	-0.025	36.680	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	PRO	0	-0.008	0.023	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	SER	0	-0.024	-0.027	38.110	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.042	-0.025	38.766	0.004	0.004	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.014	-0.018	35.621	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	237	TRP	0	-0.030	-0.035	28.484	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	238	HIS	0	-0.024	0.001	31.088	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	239	SER	0	0.018	0.008	30.198	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	240	ALA	0	-0.017	0.002	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.793	0.839	25.926	0.080	0.080	0.000	0.000	0.000	0.000
224	A	242	ASP	-1	-0.863	-0.940	28.288	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.051	0.026	29.609	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	244	VAL	0	0.022	0.010	24.122	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	245	ALA	0	0.050	0.021	25.201	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.821	-0.877	26.016	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	247	THR	0	-0.003	-0.002	24.446	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.010	0.004	20.289	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	249	GLN	0	-0.004	-0.019	22.866	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	250	PHE	0	-0.018	-0.004	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.018	0.015	20.346	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	252	ALA	0	0.030	0.029	21.825	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	253	LEU	0	-0.023	-0.005	22.752	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	254	VAL	0	-0.012	0.002	23.925	0.003	0.003	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.006	-0.027	20.286	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.001	0.001	22.221	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	257	SER	0	-0.052	-0.019	24.206	0.012	0.012	0.000	0.000	0.000	0.000
240	A	258	LEU	0	-0.010	-0.002	21.731	0.008	0.008	0.000	0.000	0.000	0.000
241	A	259	GLY	0	0.056	0.019	22.188	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	260	LYS	1	0.825	0.907	23.013	0.150	0.150	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.010	0.000	24.773	0.010	0.010	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.055	0.036	21.580	0.003	0.003	0.000	0.000	0.000	0.000
245	A	263	MET	0	-0.018	0.004	23.657	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	264	ASP	-1	-0.817	-0.874	25.211	-0.129	-0.129	0.000	0.000	0.000	0.000
247	A	265	ILE	0	0.027	0.006	25.273	0.007	0.007	0.000	0.000	0.000	0.000
248	A	266	SER	0	-0.001	-0.033	22.725	0.006	0.006	0.000	0.000	0.000	0.000
249	A	267	ILE	0	-0.013	0.003	24.774	0.008	0.008	0.000	0.000	0.000	0.000
250	A	268	MET	0	-0.030	-0.008	27.761	0.008	0.008	0.000	0.000	0.000	0.000
251	A	269	MET	0	-0.036	0.013	23.881	0.001	0.001	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.049	-0.023	27.996	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	271	THR	0	-0.007	-0.007	28.844	0.003	0.003	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.883	-0.944	30.949	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.045	-0.002	32.044	0.005	0.005	0.000	0.000	0.000	0.000
256	A	274	GLY	0	0.032	0.009	31.356	0.005	0.005	0.000	0.000	0.000	0.000
257	A	275	GLU	-1	-0.731	-0.838	32.433	-0.096	-0.096	0.000	0.000	0.000	0.000
258	A	276	VAL	0	-0.024	-0.020	28.749	0.003	0.003	0.000	0.000	0.000	0.000
259	A	277	ALA	0	0.020	-0.004	27.366	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.693	-0.829	20.950	-0.278	-0.278	0.000	0.000	0.000	0.000
261	A	279	PRO	0	-0.043	0.015	23.417	0.010	0.010	0.000	0.000	0.000	0.000
262	A	295	ASN	0	0.016	-0.005	16.035	0.023	0.023	0.000	0.000	0.000	0.000
263	A	296	PRO	0	-0.026	-0.013	20.437	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	297	VAL	0	0.033	0.006	15.153	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	298	SER	0	-0.026	-0.042	16.266	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	299	CYS	0	-0.057	-0.040	18.236	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.916	-0.940	12.912	-0.541	-0.541	0.000	0.000	0.000	0.000
268	A	301	LEU	0	-0.007	-0.008	11.794	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	302	ILE	0	0.005	-0.001	14.698	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.034	-0.016	17.857	0.010	0.010	0.000	0.000	0.000	0.000
271	A	304	ALA	0	-0.001	0.015	12.409	0.021	0.021	0.000	0.000	0.000	0.000
272	A	305	GLY	0	0.059	0.016	13.809	0.002	0.002	0.000	0.000	0.000	0.000
273	A	306	ALA	0	0.022	-0.002	14.677	0.024	0.024	0.000	0.000	0.000	0.000
274	A	307	ARG	1	0.832	0.904	16.366	0.313	0.313	0.000	0.000	0.000	0.000
275	A	308	ILE	0	0.001	0.017	11.834	0.024	0.024	0.000	0.000	0.000	0.000
276	A	309	VAL	0	0.029	0.014	15.041	0.028	0.028	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.894	0.943	17.732	0.267	0.267	0.000	0.000	0.000	0.000
278	A	311	ASN	0	0.022	0.024	14.693	0.058	0.058	0.000	0.000	0.000	0.000
279	A	312	HIS	0	0.022	0.018	12.642	0.073	0.073	0.000	0.000	0.000	0.000
280	A	313	ALA	0	0.011	-0.005	18.106	0.025	0.025	0.000	0.000	0.000	0.000
281	A	314	THR	0	-0.064	-0.041	20.649	0.021	0.021	0.000	0.000	0.000	0.000
282	A	315	SER	0	0.022	-0.001	18.273	0.014	0.014	0.000	0.000	0.000	0.000
283	A	316	MET	0	-0.020	0.001	20.611	0.012	0.012	0.000	0.000	0.000	0.000
284	A	317	LEU	0	-0.045	-0.020	23.093	0.014	0.014	0.000	0.000	0.000	0.000
285	A	318	ASP	-1	-0.909	-0.958	22.713	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	319	ALA	0	-0.025	-0.015	23.007	0.011	0.011	0.000	0.000	0.000	0.000
287	A	320	MET	0	-0.048	-0.014	24.959	0.006	0.006	0.000	0.000	0.000	0.000
288	A	321	ILE	0	-0.091	-0.023	27.914	0.009	0.009	0.000	0.000	0.000	0.000
289	A	322	HIS	0	-0.009	0.003	27.613	0.009	0.009	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.898	-0.958	30.034	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	324	PHE	0	-0.033	-0.029	32.939	0.002	0.002	0.000	0.000	0.000	0.000
292	A	325	GLU	-1	-0.903	-0.943	35.041	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	326	ARG	1	0.778	0.866	29.301	0.031	0.031	0.000	0.000	0.000	0.000
294	A	327	ALA	0	0.038	0.043	29.195	0.005	0.005	0.000	0.000	0.000	0.000
295	A	328	THR	0	-0.023	-0.028	25.098	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	329	GLY	0	0.011	0.010	23.280	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	330	PRO	0	0.048	0.010	22.765	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	331	TRP	0	-0.013	-0.007	23.618	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	332	HIS	0	-0.040	-0.018	17.431	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	333	LEU	0	-0.006	0.004	18.835	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	334	GLU	-1	-0.772	-0.885	18.676	-0.129	-0.129	0.000	0.000	0.000	0.000
302	A	335	TRP	0	-0.036	-0.016	17.817	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	336	SER	0	0.002	0.021	13.688	0.000	0.000	0.000	0.000	0.000	0.000
304	A	337	ALA	0	0.023	0.005	15.145	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	338	VAL	0	0.028	0.009	17.239	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	339	PRO	0	-0.006	0.011	14.909	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	340	GLU	-1	-0.872	-0.938	11.097	-0.583	-0.583	0.000	0.000	0.000	0.000
308	A	341	GLY	0	0.010	0.011	13.826	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	342	PHE	0	0.047	-0.001	17.039	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	343	ALA	0	-0.001	-0.008	13.270	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	344	VAL	0	-0.014	0.000	11.966	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	345	ALA	0	0.035	0.029	14.533	0.011	0.011	0.000	0.000	0.000	0.000
313	A	346	SER	0	-0.010	-0.039	17.556	0.028	0.028	0.000	0.000	0.000	0.000
314	A	347	GLY	0	-0.013	0.003	15.151	0.015	0.015	0.000	0.000	0.000	0.000
315	A	348	ILE	0	-0.030	-0.022	15.825	0.014	0.014	0.000	0.000	0.000	0.000
316	A	349	LEU	0	-0.001	0.005	17.879	0.033	0.033	0.000	0.000	0.000	0.000
317	A	350	TYR	0	-0.027	-0.006	17.552	0.018	0.018	0.000	0.000	0.000	0.000
318	A	351	GLN	0	0.012	0.010	16.390	0.024	0.024	0.000	0.000	0.000	0.000
319	A	352	ALA	0	0.035	0.018	19.589	0.022	0.022	0.000	0.000	0.000	0.000
320	A	353	GLU	-1	-0.769	-0.864	22.971	-0.193	-0.193	0.000	0.000	0.000	0.000
321	A	354	PHE	0	-0.044	-0.014	21.201	0.018	0.018	0.000	0.000	0.000	0.000
322	A	355	MET	0	-0.014	-0.006	22.364	0.013	0.013	0.000	0.000	0.000	0.000
323	A	356	LEU	0	-0.027	-0.025	24.195	0.016	0.016	0.000	0.000	0.000	0.000
324	A	357	GLY	0	0.000	-0.004	27.129	0.014	0.014	0.000	0.000	0.000	0.000
325	A	358	GLY	0	-0.018	-0.007	27.646	0.011	0.011	0.000	0.000	0.000	0.000
326	A	359	LEU	0	-0.062	-0.020	27.186	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.034	-0.020	27.676	0.021	0.021	0.000	0.000	0.000	0.000
328	A	361	VAL	0	-0.016	-0.024	31.192	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	362	PHE	0	0.010	0.015	31.143	0.005	0.005	0.000	0.000	0.000	0.000
330	A	363	PRO	0	0.019	-0.011	36.403	0.002	0.002	0.000	0.000	0.000	0.000
331	A	364	ASP	-1	-0.926	-0.960	38.696	-0.077	-0.077	0.000	0.000	0.000	0.000
332	A	365	ARG	1	0.878	0.909	35.052	0.087	0.087	0.000	0.000	0.000	0.000
333	A	366	MET	0	-0.066	-0.017	34.927	0.002	0.002	0.000	0.000	0.000	0.000
334	A	367	ARG	1	0.932	0.978	39.000	0.066	0.066	0.000	0.000	0.000	0.000
335	A	368	GLU	-1	-0.825	-0.877	40.088	-0.070	-0.070	0.000	0.000	0.000	0.000
336	A	369	ASN	0	-0.041	-0.046	36.353	0.004	0.004	0.000	0.000	0.000	0.000
337	A	370	LEU	0	-0.058	-0.012	40.517	0.001	0.001	0.000	0.000	0.000	0.000
338	A	371	ASP	-1	-0.770	-0.877	43.220	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	372	HIS	0	-0.028	0.002	42.049	0.003	0.003	0.000	0.000	0.000	0.000
340	A	373	SER	0	-0.028	-0.013	44.606	0.003	0.003	0.000	0.000	0.000	0.000
341	A	374	ARG	1	0.902	0.946	46.409	0.046	0.046	0.000	0.000	0.000	0.000
342	A	375	GLY	0	0.088	0.045	49.270	0.003	0.003	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.033	-0.022	48.107	0.000	0.000	0.000	0.000	0.000	0.000
344	A	377	ILE	0	-0.048	-0.005	42.840	0.000	0.000	0.000	0.000	0.000	0.000
345	A	378	VAL	0	0.031	0.016	47.204	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	379	ALA	0	0.047	0.019	50.402	0.002	0.002	0.000	0.000	0.000	0.000
347	A	380	GLU	-1	-0.872	-0.915	50.183	-0.053	-0.053	0.000	0.000	0.000	0.000
348	A	381	ALA	0	0.050	0.030	52.795	0.001	0.001	0.000	0.000	0.000	0.000
349	A	382	VAL	0	0.026	0.015	54.533	0.002	0.002	0.000	0.000	0.000	0.000
350	A	383	MET	0	-0.073	-0.018	53.707	0.001	0.001	0.000	0.000	0.000	0.000
351	A	384	MET	0	-0.033	-0.011	56.059	0.001	0.001	0.000	0.000	0.000	0.000
352	A	385	ALA	0	0.004	0.003	58.020	0.001	0.001	0.000	0.000	0.000	0.000
353	A	386	LEU	0	-0.004	0.006	60.496	0.001	0.001	0.000	0.000	0.000	0.000
354	A	387	ALA	0	0.009	-0.002	60.717	0.001	0.001	0.000	0.000	0.000	0.000
355	A	388	PRO	0	-0.074	-0.040	62.447	0.001	0.001	0.000	0.000	0.000	0.000
356	A	389	HIS	0	-0.034	-0.001	65.083	0.002	0.002	0.000	0.000	0.000	0.000
357	A	390	THR	0	-0.035	-0.022	64.234	0.001	0.001	0.000	0.000	0.000	0.000
358	A	391	GLY	0	0.026	0.037	65.296	0.001	0.001	0.000	0.000	0.000	0.000
359	A	392	ARG	1	0.992	0.968	55.451	0.041	0.041	0.000	0.000	0.000	0.000
360	A	393	LYS	1	0.783	0.879	58.871	0.034	0.034	0.000	0.000	0.000	0.000
361	A	394	GLU	-1	-0.803	-0.916	60.492	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	395	ALA	0	0.024	0.017	60.330	0.000	0.000	0.000	0.000	0.000	0.000
363	A	396	HIS	0	-0.021	-0.020	52.888	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	397	ASP	-1	-0.784	-0.881	57.272	-0.036	-0.036	0.000	0.000	0.000	0.000
365	A	398	ILE	0	-0.007	0.000	59.186	0.000	0.000	0.000	0.000	0.000	0.000
366	A	399	VAL	0	0.030	0.010	55.193	0.000	0.000	0.000	0.000	0.000	0.000
367	A	400	TYR	0	0.028	0.028	52.284	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	401	LEU	0	-0.009	-0.008	55.427	0.000	0.000	0.000	0.000	0.000	0.000
369	A	402	GLY	0	0.041	0.008	57.709	0.001	0.001	0.000	0.000	0.000	0.000
370	A	403	CYS	0	-0.056	-0.040	51.977	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	404	ARG	1	0.769	0.880	52.462	0.039	0.039	0.000	0.000	0.000	0.000
372	A	405	ARG	1	0.956	0.960	54.204	0.032	0.032	0.000	0.000	0.000	0.000
373	A	406	ALA	0	0.028	0.025	53.336	0.000	0.000	0.000	0.000	0.000	0.000
374	A	407	VAL	0	0.025	0.018	48.896	0.000	0.000	0.000	0.000	0.000	0.000
375	A	408	GLU	-1	-0.881	-0.937	51.398	-0.038	-0.038	0.000	0.000	0.000	0.000
376	A	409	ASP	-1	-0.910	-0.964	53.874	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	410	LYS	1	0.772	0.898	50.339	0.040	0.040	0.000	0.000	0.000	0.000
378	A	411	THR	0	0.008	0.008	52.343	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	412	GLY	0	0.007	0.001	52.714	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	413	LEU	0	0.012	-0.003	52.886	0.002	0.002	0.000	0.000	0.000	0.000
381	A	414	PHE	0	-0.018	-0.003	54.778	0.001	0.001	0.000	0.000	0.000	0.000
382	A	415	GLU	-1	-0.835	-0.922	57.036	-0.033	-0.033	0.000	0.000	0.000	0.000
383	A	416	VAL	0	-0.020	0.012	56.900	0.001	0.001	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.029	0.006	57.140	0.001	0.001	0.000	0.000	0.000	0.000
385	A	418	ARG	1	0.773	0.857	60.703	0.033	0.033	0.000	0.000	0.000	0.000
386	A	419	THR	0	-0.083	-0.049	62.669	0.001	0.001	0.000	0.000	0.000	0.000
387	A	420	MET	0	-0.033	0.038	60.789	0.000	0.000	0.000	0.000	0.000	0.000
388	A	421	PRO	0	-0.014	-0.007	65.064	0.000	0.000	0.000	0.000	0.000	0.000
389	A	422	GLU	-1	-0.869	-0.960	64.589	-0.030	-0.030	0.000	0.000	0.000	0.000
390	A	423	VAL	0	0.001	-0.013	61.150	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	424	ALA	0	0.046	0.013	64.558	0.000	0.000	0.000	0.000	0.000	0.000
392	A	425	LYS	1	0.875	0.944	65.938	0.025	0.025	0.000	0.000	0.000	0.000
393	A	426	PRO	0	-0.036	-0.003	66.049	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	LEU	0	-0.007	0.002	61.531	0.000	0.000	0.000	0.000	0.000	0.000
395	A	428	GLY	0	0.031	0.025	65.588	0.000	0.000	0.000	0.000	0.000	0.000
396	A	429	GLU	-1	-0.808	-0.896	63.425	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	430	GLU	-1	-0.853	-0.942	62.560	-0.034	-0.034	0.000	0.000	0.000	0.000
398	A	431	ALA	0	0.037	0.020	61.491	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	432	LEU	0	-0.004	-0.003	59.624	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	433	ARG	1	0.850	0.952	57.980	0.033	0.033	0.000	0.000	0.000	0.000
401	A	434	ASP	-1	-0.846	-0.919	56.480	-0.042	-0.042	0.000	0.000	0.000	0.000
402	A	435	LEU	0	-0.072	-0.034	55.607	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	436	THR	0	-0.066	-0.068	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	437	ASP	-1	-0.780	-0.859	51.422	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	438	PRO	0	-0.002	-0.016	47.105	0.000	0.000	0.000	0.000	0.000	0.000
406	A	439	ARG	1	0.701	0.780	47.191	0.052	0.052	0.000	0.000	0.000	0.000
407	A	440	ASN	0	-0.053	-0.021	49.222	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	441	TYR	0	-0.104	-0.080	49.179	0.002	0.002	0.000	0.000	0.000	0.000
409	A	442	LEU	0	0.013	0.011	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	443	GLY	0	0.017	0.012	47.116	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	444	SER	0	-0.009	-0.020	47.626	0.001	0.001	0.000	0.000	0.000	0.000
412	A	445	ALA	0	0.013	0.025	43.554	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	446	GLY	0	0.071	0.028	44.156	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	447	ALA	0	0.044	0.020	45.738	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	448	MET	0	-0.056	-0.032	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	449	VAL	0	-0.003	0.009	40.512	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	450	ASP	-1	-0.801	-0.864	42.507	-0.066	-0.066	0.000	0.000	0.000	0.000
418	A	451	ASN	0	-0.047	-0.025	44.234	0.002	0.002	0.000	0.000	0.000	0.000
419	A	452	VAL	0	-0.044	-0.011	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	453	LEU	0	-0.003	0.004	39.325	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	454	GLY	0	0.023	0.027	41.658	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	455	GLY	0	0.026	0.021	44.498	0.002	0.002	0.000	0.000	0.000	0.000
423	A	456	ARG	1	0.697	0.804	36.832	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PRO)