FMO DATABASE

FMODB ID: N2N5Q

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	OptHSide
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	-6479676.529517
FMO2-HF: Nuclear repulsion	6316809.646808
FMO2-HF: Total energy	-162866.882709
FMO2-MP2: Total energy	-163338.182189

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.
-1.34	1.54	2.369	-1.704	-3.544	-0.006

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 : 0.016 / q_NPA : -0.010

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	-0.011	-0.010	2.719	-1.944	0.936	2.369	-1.704	-3.544	-0.006
4	A	22	GLY	0	0.076	0.032	5.821	0.429	0.429	0.000	0.000	0.000	0.000
5	A	23	ARG	1	0.853	0.934	8.069	0.316	0.316	0.000	0.000	0.000	0.000
6	A	24	SER	0	0.045	0.029	8.207	-0.137	-0.137	0.000	0.000	0.000	0.000
7	A	25	PHE	0	0.043	0.007	9.376	0.160	0.160	0.000	0.000	0.000	0.000
8	A	26	ALA	0	-0.029	-0.011	9.797	0.113	0.113	0.000	0.000	0.000	0.000
9	A	27	ASP	-1	-0.780	-0.865	11.734	-0.329	-0.329	0.000	0.000	0.000	0.000
10	A	28	ASP	-1	-0.810	-0.903	11.525	-0.576	-0.576	0.000	0.000	0.000	0.000
11	A	29	LYS	1	0.958	0.979	13.985	0.252	0.252	0.000	0.000	0.000	0.000
12	A	30	MET	0	-0.052	0.015	15.835	0.039	0.039	0.000	0.000	0.000	0.000
13	A	31	ARG	1	0.889	0.914	8.601	0.596	0.596	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.992	-0.984	14.042	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.002	0.018	16.715	0.029	0.029	0.000	0.000	0.000	0.000
16	A	34	PHE	0	0.026	0.007	15.844	0.019	0.019	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.039	-0.014	15.173	0.019	0.019	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.030	0.002	16.039	0.007	0.007	0.000	0.000	0.000	0.000
19	A	37	GLN	0	0.051	0.014	16.997	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.010	0.003	19.726	0.007	0.007	0.000	0.000	0.000	0.000
21	A	39	PHE	0	0.036	0.019	19.967	0.006	0.006	0.000	0.000	0.000	0.000
22	A	40	ILE	0	0.042	0.013	21.525	0.003	0.003	0.000	0.000	0.000	0.000
23	A	41	SER	0	-0.039	-0.021	23.804	0.000	0.000	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.825	0.881	24.179	0.070	0.070	0.000	0.000	0.000	0.000
25	A	43	CYS	0	-0.032	-0.003	24.860	0.002	0.002	0.000	0.000	0.000	0.000
26	A	44	VAL	0	0.005	0.000	27.677	0.003	0.003	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.872	-0.913	29.563	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	46	THR	0	0.003	-0.015	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.773	-0.891	31.714	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	48	VAL	0	-0.022	-0.008	33.934	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	ALA	0	-0.003	0.009	35.322	0.001	0.001	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.020	-0.010	36.256	0.000	0.000	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.034	0.014	38.070	0.001	0.001	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.841	0.905	38.154	0.020	0.020	0.000	0.000	0.000	0.000
35	A	53	ALA	0	0.014	0.003	40.875	0.000	0.000	0.000	0.000	0.000	0.000
36	A	54	GLN	0	-0.009	-0.026	41.138	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.005	0.024	44.206	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	ARG	1	0.773	0.857	42.637	0.022	0.022	0.000	0.000	0.000	0.000
39	A	57	LEU	0	-0.084	-0.021	45.122	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.020	0.008	48.686	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	ILE	0	-0.092	-0.049	45.367	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.024	0.001	42.512	0.001	0.001	0.000	0.000	0.000	0.000
43	A	61	PRO	0	0.021	0.003	46.788	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.905	-0.960	46.844	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.931	-0.969	46.964	0.001	0.001	0.000	0.000	0.000	0.000
46	A	64	ALA	0	0.048	0.027	44.177	0.001	0.001	0.000	0.000	0.000	0.000
47	A	65	ALA	0	0.044	0.024	42.232	0.001	0.001	0.000	0.000	0.000	0.000
48	A	66	ALA	0	-0.031	0.001	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	67	GLY	0	0.014	0.006	42.598	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	ILE	0	0.018	0.009	37.274	0.001	0.001	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.064	-0.045	37.902	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	70	ALA	0	-0.042	-0.032	38.002	0.000	0.000	0.000	0.000	0.000	0.000
53	A	71	ALA	0	0.011	0.009	37.083	0.001	0.001	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.050	0.013	33.839	0.002	0.002	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.864	0.941	33.457	0.006	0.006	0.000	0.000	0.000	0.000
56	A	74	THR	0	-0.043	-0.019	34.227	0.001	0.001	0.000	0.000	0.000	0.000
57	A	75	PHE	0	-0.008	0.022	28.591	0.004	0.004	0.000	0.000	0.000	0.000
58	A	76	ALA	0	0.003	-0.007	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	77	PRO	0	-0.021	0.001	24.652	0.005	0.005	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.822	-0.903	25.253	0.081	0.081	0.000	0.000	0.000	0.000
61	A	79	MET	0	-0.043	-0.034	19.383	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.897	-0.959	18.427	0.158	0.158	0.000	0.000	0.000	0.000
63	A	81	ARG	1	0.911	0.956	20.703	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.001	0.010	22.134	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	83	ARG	1	0.897	0.954	14.070	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.887	-0.937	19.622	0.174	0.174	0.000	0.000	0.000	0.000
67	A	85	ASP	-1	-0.888	-0.955	21.451	0.073	0.073	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.093	-0.063	20.155	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.957	-0.957	18.479	0.107	0.107	0.000	0.000	0.000	0.000
70	A	88	ILE	0	-0.068	-0.020	21.204	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	89	VAL	0	-0.043	-0.032	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	90	GLY	0	-0.030	-0.003	23.164	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	91	TYR	0	-0.029	-0.046	22.649	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.065	0.040	21.736	0.006	0.006	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.045	-0.024	23.981	0.002	0.002	0.000	0.000	0.000	0.000
76	A	94	LEU	0	0.018	0.005	27.352	0.000	0.000	0.000	0.000	0.000	0.000
77	A	95	PRO	0	0.124	0.070	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.011	-0.009	26.135	0.002	0.002	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.035	-0.026	28.052	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	98	GLU	-1	-0.933	-0.957	31.044	0.038	0.038	0.000	0.000	0.000	0.000
81	A	99	GLN	0	-0.043	-0.021	25.829	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.001	-0.004	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	101	SER	0	-0.011	-0.017	33.081	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.060	-0.032	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	HIS	0	-0.040	-0.017	34.057	0.003	0.003	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.015	-0.016	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	105	GLY	0	-0.022	0.007	38.867	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.903	-0.968	41.339	0.015	0.015	0.000	0.000	0.000	0.000
89	A	107	ALA	0	-0.027	-0.007	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.045	0.017	39.110	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.865	0.939	38.984	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	110	TYR	0	0.004	-0.020	41.356	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	LEU	0	0.023	0.030	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	112	HIS	1	0.797	0.906	32.238	0.006	0.006	0.000	0.000	0.000	0.000
95	A	113	TRP	0	0.005	0.011	36.335	0.002	0.002	0.000	0.000	0.000	0.000
96	A	114	GLY	0	-0.022	-0.022	39.787	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.012	0.021	34.438	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	116	THR	0	-0.046	-0.022	32.433	0.005	0.005	0.000	0.000	0.000	0.000
99	A	117	THR	0	0.014	-0.013	27.302	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	118	GLN	0	0.010	0.009	28.094	0.004	0.004	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.711	-0.833	29.183	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	120	ILE	0	-0.004	0.000	28.276	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	121	MET	0	-0.008	0.001	22.441	0.000	0.000	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.722	-0.817	25.381	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	123	THR	0	0.016	0.009	27.432	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.003	-0.007	25.229	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	125	THR	0	0.002	-0.020	22.249	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	126	VAL	0	-0.004	0.005	24.314	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.043	-0.015	27.001	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.013	0.011	19.851	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	129	ILE	0	0.022	0.011	23.137	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.879	0.955	24.478	0.064	0.064	0.000	0.000	0.000	0.000
113	A	131	ASP	-1	-0.863	-0.926	24.113	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	132	GLY	0	-0.001	-0.027	22.030	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.002	-0.013	22.774	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.013	0.022	25.697	0.000	0.000	0.000	0.000	0.000	0.000
117	A	135	LEU	0	-0.061	-0.031	20.035	0.001	0.001	0.000	0.000	0.000	0.000
118	A	136	ILE	0	0.010	-0.007	20.404	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	137	SER	0	0.041	0.026	24.102	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.868	0.937	22.928	0.184	0.184	0.000	0.000	0.000	0.000
121	A	139	ARG	1	0.759	0.869	19.172	0.275	0.275	0.000	0.000	0.000	0.000
122	A	140	ILE	0	0.031	0.014	25.262	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	141	GLU	-1	-0.843	-0.906	27.492	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	142	SER	0	-0.109	-0.067	26.929	0.013	0.013	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.014	0.013	25.282	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.785	0.855	28.291	0.117	0.117	0.000	0.000	0.000	0.000
127	A	145	LYS	1	0.919	0.962	31.912	0.118	0.118	0.000	0.000	0.000	0.000
128	A	146	ALA	0	0.030	0.020	29.416	0.007	0.007	0.000	0.000	0.000	0.000
129	A	147	LEU	0	0.001	0.005	29.263	0.004	0.004	0.000	0.000	0.000	0.000
130	A	148	ALA	0	0.012	0.002	32.545	0.007	0.007	0.000	0.000	0.000	0.000
131	A	149	ALA	0	-0.055	-0.022	34.421	0.007	0.007	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.001	0.005	30.599	0.006	0.006	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.007	-0.010	35.223	0.005	0.005	0.000	0.000	0.000	0.000
134	A	152	ARG	1	0.942	0.968	37.610	0.089	0.089	0.000	0.000	0.000	0.000
135	A	153	ASN	0	-0.038	-0.031	37.665	0.006	0.006	0.000	0.000	0.000	0.000
136	A	154	HIS	0	0.048	0.041	36.113	0.006	0.006	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.748	0.852	39.709	0.064	0.064	0.000	0.000	0.000	0.000
138	A	156	ASP	-1	-0.838	-0.915	42.118	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.010	-0.012	39.010	0.004	0.004	0.000	0.000	0.000	0.000
140	A	158	PRO	0	-0.024	0.005	40.925	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	159	MET	0	0.014	0.001	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	160	ALA	0	0.033	0.024	39.009	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	GLY	0	0.008	0.008	38.170	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	162	ARG	1	0.763	0.839	34.435	0.102	0.102	0.000	0.000	0.000	0.000
145	A	163	THR	0	0.029	0.020	36.578	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	164	HIS	0	-0.027	-0.029	34.711	0.004	0.004	0.000	0.000	0.000	0.000
147	A	165	LEU	0	-0.013	-0.015	30.456	0.002	0.002	0.000	0.000	0.000	0.000
148	A	166	GLN	0	-0.006	0.011	34.582	0.005	0.005	0.000	0.000	0.000	0.000
149	A	167	HIS	0	-0.005	-0.016	38.233	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	168	ALA	0	-0.032	-0.006	40.759	0.002	0.002	0.000	0.000	0.000	0.000
151	A	169	LEU	0	0.027	0.011	42.554	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	PRO	0	0.006	0.004	42.580	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.040	-0.007	38.616	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	THR	0	0.015	-0.013	40.863	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	PHE	0	0.047	-0.004	31.627	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	174	GLY	0	0.010	0.014	36.331	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	175	TYR	0	0.028	0.002	37.954	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	176	LYS	1	0.828	0.902	31.869	0.122	0.122	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.018	0.013	33.215	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	178	ALA	0	0.043	0.017	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	179	VAL	0	-0.009	0.001	34.042	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	TRP	0	-0.037	-0.030	30.222	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	181	LEU	0	0.013	0.015	31.662	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.042	-0.021	33.488	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.041	-0.028	30.945	0.004	0.004	0.000	0.000	0.000	0.000
166	A	184	PHE	0	0.038	0.001	26.128	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.744	-0.821	31.248	-0.103	-0.103	0.000	0.000	0.000	0.000
168	A	186	ARG	1	0.901	0.947	33.957	0.110	0.110	0.000	0.000	0.000	0.000
169	A	187	HIS	0	-0.020	-0.016	28.671	0.006	0.006	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.038	0.013	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.003	0.006	32.280	0.003	0.003	0.000	0.000	0.000	0.000
172	A	190	ARG	1	0.933	0.963	31.214	0.122	0.122	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.020	0.005	27.559	0.000	0.000	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.903	-0.958	30.812	-0.095	-0.095	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.984	-0.988	34.124	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.039	-0.028	28.918	0.003	0.003	0.000	0.000	0.000	0.000
177	A	195	SER	0	0.004	-0.004	31.039	0.001	0.001	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.032	-0.017	32.038	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.794	0.875	33.171	0.093	0.093	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.005	0.006	27.285	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	LEU	0	-0.047	-0.011	28.595	0.002	0.002	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.021	0.000	31.753	0.007	0.007	0.000	0.000	0.000	0.000
183	A	201	VAL	0	0.019	0.007	32.173	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	202	GLU	-1	-0.772	-0.861	31.355	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.008	-0.029	33.342	0.004	0.004	0.000	0.000	0.000	0.000
186	A	204	SER	0	-0.018	-0.024	35.795	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	GLY	0	0.051	0.028	36.311	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	ALA	0	-0.043	-0.035	35.352	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	207	SER	0	0.011	-0.003	35.625	0.000	0.000	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.073	0.031	37.600	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.019	-0.004	38.423	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.026	0.015	39.152	0.001	0.001	0.000	0.000	0.000	0.000
193	A	211	ALA	0	0.044	0.024	41.968	0.001	0.001	0.000	0.000	0.000	0.000
194	A	212	SER	0	-0.016	-0.014	41.884	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	LEU	0	-0.025	-0.003	41.603	0.001	0.001	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.020	-0.002	45.547	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	THR	0	-0.025	-0.024	48.152	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.843	0.908	47.538	0.013	0.013	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.027	0.013	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.068	0.005	43.214	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.852	-0.904	44.147	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	220	VAL	0	0.012	0.004	40.651	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	221	GLN	0	-0.040	-0.011	38.552	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.959	0.974	39.681	0.026	0.026	0.000	0.000	0.000	0.000
205	A	223	GLU	-1	-0.772	-0.857	41.782	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	224	LEU	0	-0.009	0.005	35.411	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	ALA	0	0.010	0.010	36.972	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	ARG	1	0.840	0.903	37.802	0.025	0.025	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.836	-0.892	38.087	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	228	LEU	0	0.008	0.016	32.716	0.000	0.000	0.000	0.000	0.000	0.000
211	A	229	ASN	0	-0.067	-0.031	34.484	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	230	LEU	0	-0.027	-0.008	31.455	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	231	GLY	0	0.038	0.010	35.481	0.004	0.004	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.028	-0.031	36.847	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	PRO	0	0.000	0.028	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	SER	0	-0.026	-0.030	37.940	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.028	-0.021	38.853	0.004	0.004	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.020	-0.022	35.631	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	237	TRP	0	-0.030	-0.028	28.227	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	238	HIS	0	-0.007	0.001	31.110	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	239	SER	0	0.006	-0.002	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	240	ALA	0	-0.011	0.014	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.739	0.793	25.789	0.076	0.076	0.000	0.000	0.000	0.000
224	A	242	ASP	-1	-0.895	-0.953	28.389	-0.086	-0.086	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.066	0.035	29.944	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	244	VAL	0	0.024	0.005	24.058	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	245	ALA	0	0.035	0.004	25.113	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.843	-0.886	25.730	-0.111	-0.111	0.000	0.000	0.000	0.000
229	A	247	THR	0	0.008	0.004	24.039	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.023	0.009	20.050	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	249	GLN	0	0.002	-0.005	22.641	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	250	PHE	0	-0.007	0.003	25.123	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.007	0.000	19.785	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	252	ALA	0	0.028	0.021	21.557	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	253	LEU	0	-0.038	-0.011	22.482	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	254	VAL	0	-0.006	-0.004	23.818	0.002	0.002	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.007	-0.023	20.101	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.007	0.015	22.040	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	257	SER	0	-0.061	-0.018	24.223	0.012	0.012	0.000	0.000	0.000	0.000
240	A	258	LEU	0	0.010	0.005	21.340	0.007	0.007	0.000	0.000	0.000	0.000
241	A	259	GLY	0	0.047	0.011	21.870	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	260	LYS	1	0.854	0.916	22.723	0.150	0.150	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.008	-0.002	24.451	0.007	0.007	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.036	0.028	21.334	0.004	0.004	0.000	0.000	0.000	0.000
245	A	263	MET	0	0.004	0.011	23.479	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	264	ASP	-1	-0.824	-0.872	24.865	-0.135	-0.135	0.000	0.000	0.000	0.000
247	A	265	ILE	0	0.035	0.006	25.020	0.008	0.008	0.000	0.000	0.000	0.000
248	A	266	SER	0	0.001	-0.023	22.433	0.006	0.006	0.000	0.000	0.000	0.000
249	A	267	ILE	0	-0.014	0.008	24.512	0.008	0.008	0.000	0.000	0.000	0.000
250	A	268	MET	0	-0.034	-0.008	27.488	0.009	0.009	0.000	0.000	0.000	0.000
251	A	269	MET	0	-0.041	-0.003	23.707	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.041	-0.024	27.774	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	271	THR	0	0.006	0.001	28.742	0.003	0.003	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.886	-0.955	30.689	-0.097	-0.097	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.075	-0.018	31.778	0.004	0.004	0.000	0.000	0.000	0.000
256	A	274	GLY	0	0.033	0.014	31.278	0.006	0.006	0.000	0.000	0.000	0.000
257	A	275	GLU	-1	-0.741	-0.844	32.250	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	276	VAL	0	-0.019	-0.019	28.370	0.003	0.003	0.000	0.000	0.000	0.000
259	A	277	ALA	0	0.028	0.012	27.186	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.730	-0.864	20.710	-0.281	-0.281	0.000	0.000	0.000	0.000
261	A	279	PRO	0	-0.036	0.018	22.837	0.009	0.009	0.000	0.000	0.000	0.000
262	A	295	ASN	0	-0.008	-0.019	15.606	0.027	0.027	0.000	0.000	0.000	0.000
263	A	296	PRO	0	-0.021	-0.011	19.904	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	297	VAL	0	0.057	0.026	14.681	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	298	SER	0	-0.018	-0.018	16.144	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	299	CYS	0	-0.044	-0.031	17.933	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	300	GLU	-1	-0.926	-0.951	12.355	-0.582	-0.582	0.000	0.000	0.000	0.000
268	A	301	LEU	0	-0.022	-0.016	11.494	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	302	ILE	0	0.000	-0.008	14.432	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.020	0.001	17.538	0.011	0.011	0.000	0.000	0.000	0.000
271	A	304	ALA	0	-0.006	0.006	12.470	0.023	0.023	0.000	0.000	0.000	0.000
272	A	305	GLY	0	0.055	0.020	13.907	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	306	ALA	0	0.009	-0.007	14.780	0.024	0.024	0.000	0.000	0.000	0.000
274	A	307	ARG	1	0.842	0.909	16.321	0.324	0.324	0.000	0.000	0.000	0.000
275	A	308	ILE	0	0.003	0.022	11.570	0.023	0.023	0.000	0.000	0.000	0.000
276	A	309	VAL	0	0.021	0.013	14.857	0.024	0.024	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.894	0.939	17.440	0.279	0.279	0.000	0.000	0.000	0.000
278	A	311	ASN	0	-0.007	0.002	14.572	0.056	0.056	0.000	0.000	0.000	0.000
279	A	312	HIS	0	0.048	0.034	12.506	0.072	0.072	0.000	0.000	0.000	0.000
280	A	313	ALA	0	-0.008	-0.007	17.917	0.026	0.026	0.000	0.000	0.000	0.000
281	A	314	THR	0	-0.049	-0.041	20.311	0.021	0.021	0.000	0.000	0.000	0.000
282	A	315	SER	0	0.048	0.022	17.420	0.019	0.019	0.000	0.000	0.000	0.000
283	A	316	MET	0	-0.005	0.015	20.630	0.013	0.013	0.000	0.000	0.000	0.000
284	A	317	LEU	0	-0.057	-0.029	23.157	0.015	0.015	0.000	0.000	0.000	0.000
285	A	318	ASP	-1	-0.910	-0.950	22.683	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	319	ALA	0	-0.035	-0.021	23.033	0.011	0.011	0.000	0.000	0.000	0.000
287	A	320	MET	0	-0.052	-0.025	24.994	0.007	0.007	0.000	0.000	0.000	0.000
288	A	321	ILE	0	-0.080	-0.015	28.127	0.009	0.009	0.000	0.000	0.000	0.000
289	A	322	HIS	0	0.025	0.013	27.642	0.008	0.008	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.922	-0.969	30.251	-0.037	-0.037	0.000	0.000	0.000	0.000
291	A	324	PHE	0	-0.027	-0.025	33.055	0.002	0.002	0.000	0.000	0.000	0.000
292	A	325	GLU	-1	-0.885	-0.938	35.008	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	326	ARG	1	0.785	0.868	29.207	0.028	0.028	0.000	0.000	0.000	0.000
294	A	327	ALA	0	0.013	0.036	29.235	0.005	0.005	0.000	0.000	0.000	0.000
295	A	328	THR	0	-0.011	-0.024	24.949	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	329	GLY	0	0.005	0.008	23.437	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	330	PRO	0	0.065	0.019	22.810	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	331	TRP	0	0.007	0.005	23.517	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	332	HIS	0	-0.034	-0.018	17.294	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	333	LEU	0	-0.009	0.003	18.860	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	334	GLU	-1	-0.784	-0.883	18.666	-0.125	-0.125	0.000	0.000	0.000	0.000
302	A	335	TRP	0	-0.035	-0.015	17.518	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	336	SER	0	0.019	0.030	13.633	0.000	0.000	0.000	0.000	0.000	0.000
304	A	337	ALA	0	0.010	0.002	14.998	-0.037	-0.037	0.000	0.000	0.000	0.000
305	A	338	VAL	0	0.012	-0.008	17.233	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	339	PRO	0	0.005	0.018	14.715	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	340	GLU	-1	-0.897	-0.964	11.053	-0.557	-0.557	0.000	0.000	0.000	0.000
308	A	341	GLY	0	0.013	0.005	13.625	-0.040	-0.040	0.000	0.000	0.000	0.000
309	A	342	PHE	0	0.029	-0.007	16.667	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	343	ALA	0	0.003	0.002	12.776	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	344	VAL	0	0.000	0.000	11.611	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	345	ALA	0	0.035	0.017	14.177	0.012	0.012	0.000	0.000	0.000	0.000
313	A	346	SER	0	-0.020	-0.032	17.238	0.032	0.032	0.000	0.000	0.000	0.000
314	A	347	GLY	0	-0.019	0.000	15.009	0.020	0.020	0.000	0.000	0.000	0.000
315	A	348	ILE	0	-0.018	-0.013	15.637	0.015	0.015	0.000	0.000	0.000	0.000
316	A	349	LEU	0	0.002	0.003	17.771	0.033	0.033	0.000	0.000	0.000	0.000
317	A	350	TYR	0	-0.021	0.000	17.532	0.031	0.031	0.000	0.000	0.000	0.000
318	A	351	GLN	0	-0.004	-0.002	16.161	0.019	0.019	0.000	0.000	0.000	0.000
319	A	352	ALA	0	0.037	0.017	19.371	0.022	0.022	0.000	0.000	0.000	0.000
320	A	353	GLU	-1	-0.776	-0.889	22.677	-0.191	-0.191	0.000	0.000	0.000	0.000
321	A	354	PHE	0	-0.037	-0.005	21.194	0.017	0.017	0.000	0.000	0.000	0.000
322	A	355	MET	0	-0.015	-0.006	22.235	0.013	0.013	0.000	0.000	0.000	0.000
323	A	356	LEU	0	-0.019	-0.027	24.102	0.016	0.016	0.000	0.000	0.000	0.000
324	A	357	GLY	0	-0.004	0.001	26.906	0.014	0.014	0.000	0.000	0.000	0.000
325	A	358	GLY	0	-0.033	-0.017	27.223	0.013	0.013	0.000	0.000	0.000	0.000
326	A	359	LEU	0	-0.054	-0.015	27.166	0.001	0.001	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.048	-0.024	27.490	0.021	0.021	0.000	0.000	0.000	0.000
328	A	361	VAL	0	0.002	-0.010	31.133	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	362	PHE	0	0.004	0.001	30.919	0.005	0.005	0.000	0.000	0.000	0.000
330	A	363	PRO	0	0.024	-0.006	36.044	0.002	0.002	0.000	0.000	0.000	0.000
331	A	364	ASP	-1	-0.942	-0.969	38.588	-0.079	-0.079	0.000	0.000	0.000	0.000
332	A	365	ARG	1	0.921	0.956	34.469	0.091	0.091	0.000	0.000	0.000	0.000
333	A	366	MET	0	-0.057	-0.010	34.704	0.002	0.002	0.000	0.000	0.000	0.000
334	A	367	ARG	1	0.932	0.968	38.798	0.068	0.068	0.000	0.000	0.000	0.000
335	A	368	GLU	-1	-0.849	-0.905	39.417	-0.073	-0.073	0.000	0.000	0.000	0.000
336	A	369	ASN	0	-0.036	-0.040	36.161	0.004	0.004	0.000	0.000	0.000	0.000
337	A	370	LEU	0	-0.070	-0.021	40.305	0.002	0.002	0.000	0.000	0.000	0.000
338	A	371	ASP	-1	-0.786	-0.875	42.757	-0.056	-0.056	0.000	0.000	0.000	0.000
339	A	372	HIS	0	-0.012	0.016	41.688	0.003	0.003	0.000	0.000	0.000	0.000
340	A	373	SER	0	-0.016	-0.014	43.927	0.003	0.003	0.000	0.000	0.000	0.000
341	A	374	ARG	1	0.953	0.973	46.150	0.048	0.048	0.000	0.000	0.000	0.000
342	A	375	GLY	0	0.079	0.036	48.711	0.003	0.003	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.031	-0.018	47.978	0.000	0.000	0.000	0.000	0.000	0.000
344	A	377	ILE	0	-0.053	-0.011	42.683	0.000	0.000	0.000	0.000	0.000	0.000
345	A	378	VAL	0	0.031	0.022	46.891	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	379	ALA	0	0.040	0.010	50.002	0.002	0.002	0.000	0.000	0.000	0.000
347	A	380	GLU	-1	-0.881	-0.925	49.676	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	381	ALA	0	0.065	0.035	52.345	0.001	0.001	0.000	0.000	0.000	0.000
349	A	382	VAL	0	0.024	0.016	54.065	0.002	0.002	0.000	0.000	0.000	0.000
350	A	383	MET	0	-0.058	-0.018	53.554	0.001	0.001	0.000	0.000	0.000	0.000
351	A	384	MET	0	-0.041	-0.007	55.539	0.001	0.001	0.000	0.000	0.000	0.000
352	A	385	ALA	0	0.007	0.003	57.521	0.001	0.001	0.000	0.000	0.000	0.000
353	A	386	LEU	0	-0.007	0.012	60.030	0.001	0.001	0.000	0.000	0.000	0.000
354	A	387	ALA	0	0.003	-0.010	60.342	0.001	0.001	0.000	0.000	0.000	0.000
355	A	388	PRO	0	-0.069	-0.028	61.980	0.001	0.001	0.000	0.000	0.000	0.000
356	A	389	HIS	0	-0.039	-0.008	64.755	0.002	0.002	0.000	0.000	0.000	0.000
357	A	390	THR	0	-0.024	-0.022	63.959	0.001	0.001	0.000	0.000	0.000	0.000
358	A	391	GLY	0	0.033	0.038	65.087	0.001	0.001	0.000	0.000	0.000	0.000
359	A	392	ARG	1	0.983	0.970	55.401	0.042	0.042	0.000	0.000	0.000	0.000
360	A	393	LYS	1	0.815	0.886	59.138	0.035	0.035	0.000	0.000	0.000	0.000
361	A	394	GLU	-1	-0.819	-0.920	60.519	-0.034	-0.034	0.000	0.000	0.000	0.000
362	A	395	ALA	0	0.012	0.020	60.102	0.000	0.000	0.000	0.000	0.000	0.000
363	A	396	HIS	0	-0.031	-0.037	52.867	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	397	ASP	-1	-0.798	-0.890	57.135	-0.037	-0.037	0.000	0.000	0.000	0.000
365	A	398	ILE	0	-0.005	-0.004	59.081	0.000	0.000	0.000	0.000	0.000	0.000
366	A	399	VAL	0	0.036	0.022	54.844	0.000	0.000	0.000	0.000	0.000	0.000
367	A	400	TYR	0	0.039	0.030	51.859	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	401	LEU	0	-0.004	0.002	55.028	0.000	0.000	0.000	0.000	0.000	0.000
369	A	402	GLY	0	0.024	-0.003	57.390	0.000	0.000	0.000	0.000	0.000	0.000
370	A	403	CYS	0	-0.051	-0.041	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	404	ARG	1	0.808	0.902	52.615	0.041	0.041	0.000	0.000	0.000	0.000
372	A	405	ARG	1	0.962	0.968	53.900	0.033	0.033	0.000	0.000	0.000	0.000
373	A	406	ALA	0	0.036	0.027	53.087	0.000	0.000	0.000	0.000	0.000	0.000
374	A	407	VAL	0	0.027	0.018	48.809	0.000	0.000	0.000	0.000	0.000	0.000
375	A	408	GLU	-1	-0.911	-0.963	51.195	-0.040	-0.040	0.000	0.000	0.000	0.000
376	A	409	ASP	-1	-0.910	-0.951	53.462	-0.034	-0.034	0.000	0.000	0.000	0.000
377	A	410	LYS	1	0.758	0.888	49.873	0.043	0.043	0.000	0.000	0.000	0.000
378	A	411	THR	0	-0.002	0.004	51.995	0.000	0.000	0.000	0.000	0.000	0.000
379	A	412	GLY	0	-0.012	-0.011	52.223	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	413	LEU	0	0.034	0.006	52.683	0.002	0.002	0.000	0.000	0.000	0.000
381	A	414	PHE	0	-0.034	-0.005	54.449	0.002	0.002	0.000	0.000	0.000	0.000
382	A	415	GLU	-1	-0.834	-0.929	56.797	-0.034	-0.034	0.000	0.000	0.000	0.000
383	A	416	VAL	0	-0.009	0.024	56.678	0.001	0.001	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.013	-0.015	56.828	0.001	0.001	0.000	0.000	0.000	0.000
385	A	418	ARG	1	0.778	0.870	60.307	0.034	0.034	0.000	0.000	0.000	0.000
386	A	419	THR	0	-0.081	-0.035	62.571	0.001	0.001	0.000	0.000	0.000	0.000
387	A	420	MET	0	-0.029	0.021	60.855	0.000	0.000	0.000	0.000	0.000	0.000
388	A	421	PRO	0	-0.008	-0.005	64.898	0.000	0.000	0.000	0.000	0.000	0.000
389	A	422	GLU	-1	-0.890	-0.963	64.746	-0.031	-0.031	0.000	0.000	0.000	0.000
390	A	423	VAL	0	0.004	-0.005	60.955	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	424	ALA	0	0.039	0.008	64.367	0.000	0.000	0.000	0.000	0.000	0.000
392	A	425	LYS	1	0.887	0.956	65.553	0.026	0.026	0.000	0.000	0.000	0.000
393	A	426	PRO	0	-0.038	-0.005	66.092	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	LEU	0	-0.006	0.007	61.197	0.000	0.000	0.000	0.000	0.000	0.000
395	A	428	GLY	0	0.013	0.009	65.236	0.000	0.000	0.000	0.000	0.000	0.000
396	A	429	GLU	-1	-0.767	-0.894	63.135	-0.033	-0.033	0.000	0.000	0.000	0.000
397	A	430	GLU	-1	-0.907	-0.948	62.150	-0.035	-0.035	0.000	0.000	0.000	0.000
398	A	431	ALA	0	0.058	0.026	61.052	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	432	LEU	0	-0.025	-0.007	59.361	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	433	ARG	1	0.878	0.948	57.685	0.033	0.033	0.000	0.000	0.000	0.000
401	A	434	ASP	-1	-0.866	-0.918	56.258	-0.041	-0.041	0.000	0.000	0.000	0.000
402	A	435	LEU	0	-0.085	-0.045	55.146	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	436	THR	0	-0.082	-0.066	53.376	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	437	ASP	-1	-0.776	-0.851	51.015	-0.053	-0.053	0.000	0.000	0.000	0.000
405	A	438	PRO	0	0.019	-0.010	46.703	0.000	0.000	0.000	0.000	0.000	0.000
406	A	439	ARG	1	0.674	0.776	46.938	0.054	0.054	0.000	0.000	0.000	0.000
407	A	440	ASN	0	-0.044	-0.020	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	441	TYR	0	-0.102	-0.078	48.804	0.002	0.002	0.000	0.000	0.000	0.000
409	A	442	LEU	0	0.046	0.019	44.725	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	443	GLY	0	0.008	0.009	46.932	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	444	SER	0	0.006	-0.011	47.580	0.002	0.002	0.000	0.000	0.000	0.000
412	A	445	ALA	0	0.017	0.026	43.488	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	446	GLY	0	0.054	0.016	44.079	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	447	ALA	0	0.045	0.019	45.678	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	448	MET	0	-0.057	-0.036	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	449	VAL	0	-0.003	0.005	40.380	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	450	ASP	-1	-0.805	-0.870	42.212	-0.067	-0.067	0.000	0.000	0.000	0.000
418	A	451	ASN	0	-0.046	-0.017	43.835	0.003	0.003	0.000	0.000	0.000	0.000
419	A	452	VAL	0	-0.044	-0.008	37.905	0.000	0.000	0.000	0.000	0.000	0.000
420	A	453	LEU	0	-0.005	0.006	38.964	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	454	GLY	0	0.027	0.025	41.409	0.000	0.000	0.000	0.000	0.000	0.000
422	A	455	GLY	0	-0.012	-0.002	44.483	0.001	0.001	0.000	0.000	0.000	0.000
423	A	456	ARG	1	0.734	0.826	36.629	0.092	0.092	0.000	0.000	0.000	0.000

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