FMO DATABASE

FMODB ID: KR6K3

Calculation Name: 1EYB-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q93099

Base Structure: X-ray

Registration Date: 2021-09-06

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	425
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7480573.897347
FMO2-HF: Nuclear repulsion	7314046.239677
FMO2-HF: Total energy	-166527.65767
FMO2-MP2: Total energy	-167009.359163

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
1.35	2.073	-0.005	-0.294	-0.424	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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].
3	A	3	GLU	-1	-0.964	-0.957	3.853	0.492	1.215	-0.005	-0.294	-0.424
4	A	4	LEU	0	-0.029	-0.020	6.784	-0.014	-0.014	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.966	9.406	0.696	0.696	0.000	0.000	0.000
6	A	6	TYR	0	0.017	-0.003	11.910	0.048	0.048	0.000	0.000	0.000
7	A	7	ILE	0	0.036	0.028	16.104	-0.009	-0.009	0.000	0.000	0.000
8	A	8	SER	0	-0.037	-0.021	19.812	0.010	0.010	0.000	0.000	0.000
9	A	9	GLY	0	0.019	0.006	22.370	0.001	0.001	0.000	0.000	0.000
10	A	10	PHE	0	-0.015	-0.005	25.966	0.001	0.001	0.000	0.000	0.000
11	A	11	GLY	0	-0.015	-0.008	27.313	0.003	0.003	0.000	0.000	0.000
12	A	12	ASN	0	-0.014	-0.004	26.290	0.010	0.010	0.000	0.000	0.000
13	A	13	GLU	-1	-0.849	-0.913	28.156	-0.055	-0.055	0.000	0.000	0.000
14	A	14	CYS	0	-0.076	-0.023	23.869	-0.008	-0.008	0.000	0.000	0.000
15	A	15	SER	0	0.042	0.003	24.841	0.010	0.010	0.000	0.000	0.000
16	A	16	SER	0	-0.032	-0.001	19.426	-0.019	-0.019	0.000	0.000	0.000
17	A	17	GLU	-1	-0.724	-0.868	20.668	-0.118	-0.118	0.000	0.000	0.000
18	A	18	ASP	-1	-0.752	-0.858	15.571	-0.272	-0.272	0.000	0.000	0.000
19	A	19	PRO	0	0.010	-0.005	14.590	0.011	0.011	0.000	0.000	0.000
20	A	20	ARG	1	0.723	0.835	14.418	0.217	0.217	0.000	0.000	0.000
21	A	21	CYS	0	-0.071	-0.029	18.076	0.020	0.020	0.000	0.000	0.000
22	A	22	PRO	0	0.039	0.049	21.276	0.007	0.007	0.000	0.000	0.000
23	A	23	GLY	0	0.058	0.035	23.244	0.012	0.012	0.000	0.000	0.000
24	A	24	SER	0	-0.064	-0.056	22.994	0.011	0.011	0.000	0.000	0.000
25	A	25	LEU	0	-0.065	-0.026	25.294	0.010	0.010	0.000	0.000	0.000
26	A	26	PRO	0	-0.060	-0.032	27.586	0.001	0.001	0.000	0.000	0.000
27	A	27	GLU	-1	-0.881	-0.924	31.329	-0.083	-0.083	0.000	0.000	0.000
28	A	28	GLY	0	-0.042	-0.019	33.174	0.005	0.005	0.000	0.000	0.000
29	A	29	GLN	0	-0.027	-0.027	34.573	0.008	0.008	0.000	0.000	0.000
30	A	30	ASN	0	0.024	0.012	33.200	-0.007	-0.007	0.000	0.000	0.000
31	A	31	ASN	0	-0.020	-0.013	33.511	-0.001	-0.001	0.000	0.000	0.000
32	A	32	PRO	0	0.038	0.027	33.348	0.003	0.003	0.000	0.000	0.000
33	A	33	GLN	0	-0.006	0.000	36.409	0.001	0.001	0.000	0.000	0.000
34	A	34	VAL	0	0.003	-0.001	33.648	0.002	0.002	0.000	0.000	0.000
35	A	35	CYS	0	-0.048	-0.006	30.104	-0.003	-0.003	0.000	0.000	0.000
36	A	36	PRO	0	0.090	0.037	28.281	0.002	0.002	0.000	0.000	0.000
37	A	37	TYR	0	-0.047	-0.061	24.821	-0.001	-0.001	0.000	0.000	0.000
38	A	38	ASN	0	-0.066	-0.024	27.936	0.006	0.006	0.000	0.000	0.000
39	A	39	LEU	0	-0.036	0.003	24.572	0.004	0.004	0.000	0.000	0.000
40	A	40	TYR	0	0.030	0.003	28.368	0.005	0.005	0.000	0.000	0.000
41	A	41	ALA	0	0.034	0.010	28.901	-0.004	-0.004	0.000	0.000	0.000
42	A	42	GLU	-1	-0.795	-0.867	28.348	-0.019	-0.019	0.000	0.000	0.000
43	A	43	GLN	0	-0.010	0.001	29.641	-0.006	-0.006	0.000	0.000	0.000
44	A	44	LEU	0	0.005	0.012	26.943	0.004	0.004	0.000	0.000	0.000
45	A	45	SER	0	-0.004	-0.021	30.574	-0.005	-0.005	0.000	0.000	0.000
46	A	46	GLY	0	0.035	0.011	32.022	0.003	0.003	0.000	0.000	0.000
47	A	47	SER	0	-0.020	0.002	32.819	0.001	0.001	0.000	0.000	0.000
48	A	48	ALA	0	0.032	0.013	36.442	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.078	0.026	37.839	-0.002	-0.002	0.000	0.000	0.000
50	A	50	THR	0	-0.012	0.003	40.517	-0.002	-0.002	0.000	0.000	0.000
51	A	51	CYS	0	-0.052	0.005	39.430	0.001	0.001	0.000	0.000	0.000
52	A	52	PRO	0	0.102	0.038	41.356	-0.002	-0.002	0.000	0.000	0.000
53	A	53	ARG	1	1.029	0.998	38.624	0.036	0.036	0.000	0.000	0.000
54	A	54	SER	0	-0.017	0.011	37.365	-0.002	-0.002	0.000	0.000	0.000
55	A	55	THR	0	-0.005	-0.025	36.510	-0.001	-0.001	0.000	0.000	0.000
56	A	56	ASN	0	-0.127	-0.051	36.712	0.000	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.953	0.980	31.705	0.033	0.033	0.000	0.000	0.000
58	A	58	ARG	1	0.835	0.909	31.561	0.052	0.052	0.000	0.000	0.000
59	A	59	SER	0	-0.015	-0.020	26.786	-0.006	-0.006	0.000	0.000	0.000
60	A	60	TRP	0	-0.021	0.001	28.644	0.008	0.008	0.000	0.000	0.000
61	A	61	LEU	0	-0.009	-0.015	24.077	-0.009	-0.009	0.000	0.000	0.000
62	A	62	TYR	0	-0.003	-0.013	25.221	0.007	0.007	0.000	0.000	0.000
63	A	63	ARG	1	0.811	0.906	23.838	0.022	0.022	0.000	0.000	0.000
64	A	64	ILE	0	0.024	0.014	21.244	0.004	0.004	0.000	0.000	0.000
65	A	65	LEU	0	0.002	-0.002	25.311	0.005	0.005	0.000	0.000	0.000
66	A	66	PRO	0	-0.001	0.005	26.773	-0.001	-0.001	0.000	0.000	0.000
67	A	67	SER	0	-0.033	-0.056	27.735	0.006	0.006	0.000	0.000	0.000
68	A	68	VAL	0	-0.048	-0.033	29.070	0.005	0.005	0.000	0.000	0.000
69	A	69	SER	0	-0.028	0.006	29.782	0.003	0.003	0.000	0.000	0.000
70	A	70	HIS	1	0.823	0.902	29.823	-0.005	-0.005	0.000	0.000	0.000
71	A	71	LYS	1	0.954	0.981	31.521	-0.024	-0.024	0.000	0.000	0.000
72	A	72	PRO	0	0.033	0.009	33.685	0.000	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.021	-0.006	30.728	0.001	0.001	0.000	0.000	0.000
74	A	74	GLU	-1	-0.930	-0.952	34.546	0.029	0.029	0.000	0.000	0.000
75	A	75	SER	0	-0.034	-0.012	34.840	0.002	0.002	0.000	0.000	0.000
76	A	76	ILE	0	-0.026	-0.023	30.499	0.002	0.002	0.000	0.000	0.000
77	A	77	ASP	-1	-0.884	-0.943	34.526	0.044	0.044	0.000	0.000	0.000
78	A	78	GLU	-1	-0.784	-0.887	33.242	0.035	0.035	0.000	0.000	0.000
79	A	79	GLY	0	0.023	0.032	32.622	0.002	0.002	0.000	0.000	0.000
80	A	80	HIS	0	-0.085	-0.056	32.386	0.000	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.016	0.018	30.532	-0.001	-0.001	0.000	0.000	0.000
82	A	82	THR	0	-0.028	-0.028	33.482	-0.002	-0.002	0.000	0.000	0.000
83	A	83	HIS	0	0.034	0.008	36.695	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.013	39.036	-0.003	-0.003	0.000	0.000	0.000
85	A	85	TRP	0	0.027	0.006	36.895	0.003	0.003	0.000	0.000	0.000
86	A	86	ASP	-1	-0.878	-0.925	43.437	0.014	0.014	0.000	0.000	0.000
87	A	87	GLU	-1	-0.963	-0.974	41.463	0.029	0.029	0.000	0.000	0.000
88	A	88	VAL	0	-0.039	-0.032	43.786	0.001	0.001	0.000	0.000	0.000
89	A	89	ASP	-1	-0.898	-0.932	46.788	0.017	0.017	0.000	0.000	0.000
90	A	90	PRO	0	-0.036	-0.030	48.258	0.001	0.001	0.000	0.000	0.000
91	A	91	ASP	-1	-0.847	-0.928	47.413	0.019	0.019	0.000	0.000	0.000
92	A	92	PRO	0	-0.031	-0.004	47.185	0.000	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.009	0.017	47.672	-0.001	-0.001	0.000	0.000	0.000
94	A	94	GLN	0	-0.009	-0.002	41.567	0.002	0.002	0.000	0.000	0.000
95	A	95	LEU	0	0.048	0.036	40.363	0.001	0.001	0.000	0.000	0.000
96	A	96	ARG	1	0.912	0.939	38.464	-0.030	-0.030	0.000	0.000	0.000
97	A	97	TRP	0	-0.003	0.009	34.539	0.001	0.001	0.000	0.000	0.000
98	A	98	LYS	1	0.902	0.946	33.961	-0.056	-0.056	0.000	0.000	0.000
99	A	99	PRO	0	-0.009	-0.020	28.798	-0.001	-0.001	0.000	0.000	0.000
100	A	100	PHE	0	0.026	0.028	29.000	0.003	0.003	0.000	0.000	0.000
101	A	101	GLU	-1	-0.943	-0.963	28.525	0.084	0.084	0.000	0.000	0.000
102	A	102	ILE	0	-0.027	-0.013	22.998	-0.002	-0.002	0.000	0.000	0.000
103	A	103	PRO	0	0.019	0.022	25.332	0.001	0.001	0.000	0.000	0.000
104	A	104	LYS	1	0.980	1.002	24.812	-0.122	-0.122	0.000	0.000	0.000
105	A	105	ALA	0	0.035	0.009	21.497	-0.004	-0.004	0.000	0.000	0.000
106	A	106	SER	0	-0.055	-0.033	23.552	-0.003	-0.003	0.000	0.000	0.000
107	A	107	GLN	0	-0.020	0.001	26.092	-0.005	-0.005	0.000	0.000	0.000
108	A	108	LYS	1	0.999	0.989	27.098	-0.089	-0.089	0.000	0.000	0.000
109	A	109	LYS	1	0.948	0.992	20.676	-0.185	-0.185	0.000	0.000	0.000
110	A	110	VAL	0	-0.033	-0.017	23.096	-0.014	-0.014	0.000	0.000	0.000
111	A	111	ASP	-1	-0.706	-0.836	20.320	0.118	0.118	0.000	0.000	0.000
112	A	112	PHE	0	0.060	-0.009	20.012	-0.011	-0.011	0.000	0.000	0.000
113	A	113	VAL	0	0.013	0.007	21.910	-0.009	-0.009	0.000	0.000	0.000
114	A	114	SER	0	0.005	-0.007	24.826	-0.009	-0.009	0.000	0.000	0.000
115	A	115	GLY	0	-0.021	-0.006	25.144	-0.004	-0.004	0.000	0.000	0.000
116	A	116	LEU	0	-0.013	0.007	25.401	-0.001	-0.001	0.000	0.000	0.000
117	A	117	HIS	1	0.840	0.929	27.876	-0.069	-0.069	0.000	0.000	0.000
118	A	118	THR	0	0.051	0.014	31.164	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.065	-0.015	33.401	0.001	0.001	0.000	0.000	0.000
120	A	120	CYS	0	-0.030	-0.008	35.126	-0.002	-0.002	0.000	0.000	0.000
121	A	121	GLY	0	0.062	0.027	36.316	0.001	0.001	0.000	0.000	0.000
122	A	122	ALA	0	0.026	0.031	38.581	0.000	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.043	0.019	40.516	-0.001	-0.001	0.000	0.000	0.000
124	A	124	ASP	-1	-0.839	-0.921	42.497	0.011	0.011	0.000	0.000	0.000
125	A	125	ILE	0	0.003	-0.004	36.136	-0.001	-0.001	0.000	0.000	0.000
126	A	126	LYS	1	0.912	0.957	40.418	-0.015	-0.015	0.000	0.000	0.000
127	A	127	SER	0	0.004	0.017	42.826	-0.001	-0.001	0.000	0.000	0.000
128	A	128	ASN	0	-0.102	-0.054	38.391	-0.001	-0.001	0.000	0.000	0.000
129	A	129	ASN	0	0.026	0.012	40.532	-0.003	-0.003	0.000	0.000	0.000
130	A	130	GLY	0	0.009	-0.007	39.832	0.001	0.001	0.000	0.000	0.000
131	A	131	LEU	0	-0.049	-0.018	35.638	-0.002	-0.002	0.000	0.000	0.000
132	A	132	ALA	0	0.004	0.004	34.023	0.001	0.001	0.000	0.000	0.000
133	A	133	ILE	0	0.006	0.004	31.533	-0.001	-0.001	0.000	0.000	0.000
134	A	134	HIS	0	-0.009	-0.004	28.805	0.005	0.005	0.000	0.000	0.000
135	A	135	ILE	0	-0.030	-0.014	27.658	0.001	0.001	0.000	0.000	0.000
136	A	136	PHE	0	0.009	0.019	20.522	0.001	0.001	0.000	0.000	0.000
137	A	137	LEU	0	-0.061	-0.046	24.578	0.004	0.004	0.000	0.000	0.000
138	A	138	CYS	0	-0.061	-0.011	20.685	0.000	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.039	-0.029	19.838	0.012	0.012	0.000	0.000	0.000
140	A	140	THR	0	-0.016	-0.013	17.838	0.025	0.025	0.000	0.000	0.000
141	A	141	SER	0	0.046	0.026	13.190	-0.025	-0.025	0.000	0.000	0.000
142	A	142	MET	0	-0.093	-0.010	16.366	-0.019	-0.019	0.000	0.000	0.000
143	A	143	GLU	-1	-0.913	-0.944	17.067	0.168	0.168	0.000	0.000	0.000
144	A	144	ASN	0	-0.004	-0.005	18.290	-0.020	-0.020	0.000	0.000	0.000
145	A	145	ARG	1	0.880	0.917	20.011	-0.098	-0.098	0.000	0.000	0.000
146	A	146	CYS	0	-0.048	0.014	20.293	0.007	0.007	0.000	0.000	0.000
147	A	147	PHE	0	-0.004	-0.001	21.957	-0.001	-0.001	0.000	0.000	0.000
148	A	148	TYR	0	0.025	0.010	23.903	-0.006	-0.006	0.000	0.000	0.000
149	A	149	ASN	0	0.030	0.016	26.561	0.003	0.003	0.000	0.000	0.000
150	A	150	SER	0	0.023	-0.023	29.458	-0.006	-0.006	0.000	0.000	0.000
151	A	151	ASP	-1	-0.743	-0.828	32.690	0.012	0.012	0.000	0.000	0.000
152	A	152	GLY	0	-0.009	-0.020	32.127	-0.002	-0.002	0.000	0.000	0.000
153	A	153	ASP	-1	-0.761	-0.827	28.922	-0.011	-0.011	0.000	0.000	0.000
154	A	154	PHE	0	-0.038	-0.027	25.451	0.004	0.004	0.000	0.000	0.000
155	A	155	LEU	0	0.009	0.008	25.319	-0.005	-0.005	0.000	0.000	0.000
156	A	156	ILE	0	-0.025	-0.019	20.875	0.007	0.007	0.000	0.000	0.000
157	A	157	VAL	0	0.029	-0.001	22.640	-0.005	-0.005	0.000	0.000	0.000
158	A	158	PRO	0	0.010	0.011	18.393	0.007	0.007	0.000	0.000	0.000
159	A	159	GLN	0	-0.005	0.010	20.752	-0.005	-0.005	0.000	0.000	0.000
160	A	160	LYS	1	0.760	0.865	19.477	-0.176	-0.176	0.000	0.000	0.000
161	A	161	GLY	0	0.078	0.040	16.255	0.002	0.002	0.000	0.000	0.000
162	A	162	ASN	0	-0.024	-0.022	10.702	-0.070	-0.070	0.000	0.000	0.000
163	A	163	LEU	0	0.016	0.012	14.219	0.026	0.026	0.000	0.000	0.000
164	A	164	LEU	0	-0.030	-0.003	7.932	-0.029	-0.029	0.000	0.000	0.000
165	A	165	ILE	0	-0.012	-0.007	11.940	0.007	0.007	0.000	0.000	0.000
166	A	166	TYR	0	-0.034	-0.011	10.175	-0.068	-0.068	0.000	0.000	0.000
167	A	167	THR	0	0.024	-0.012	14.960	0.011	0.011	0.000	0.000	0.000
168	A	168	GLU	-1	-0.840	-0.935	17.461	-0.034	-0.034	0.000	0.000	0.000
169	A	169	PHE	0	0.052	0.016	19.504	-0.008	-0.008	0.000	0.000	0.000
170	A	170	GLY	0	0.061	0.042	15.234	-0.026	-0.026	0.000	0.000	0.000
171	A	171	LYS	1	0.885	0.955	7.789	0.290	0.290	0.000	0.000	0.000
172	A	172	MET	0	-0.007	-0.002	13.053	-0.047	-0.047	0.000	0.000	0.000
173	A	173	LEU	0	-0.017	0.013	8.568	0.047	0.047	0.000	0.000	0.000
174	A	174	VAL	0	-0.024	-0.021	11.997	-0.041	-0.041	0.000	0.000	0.000
175	A	175	GLN	0	-0.006	-0.014	12.243	0.078	0.078	0.000	0.000	0.000
176	A	176	PRO	0	0.059	0.026	15.573	-0.024	-0.024	0.000	0.000	0.000
177	A	177	ASN	0	-0.031	-0.018	18.504	-0.001	-0.001	0.000	0.000	0.000
178	A	178	GLU	-1	-0.870	-0.911	15.418	-0.045	-0.045	0.000	0.000	0.000
179	A	179	ILE	0	-0.015	0.002	19.802	0.014	0.014	0.000	0.000	0.000
180	A	180	CYS	0	-0.033	-0.014	19.163	-0.010	-0.010	0.000	0.000	0.000
181	A	181	VAL	0	0.008	0.017	21.298	0.010	0.010	0.000	0.000	0.000
182	A	182	ILE	0	-0.016	-0.003	20.114	-0.009	-0.009	0.000	0.000	0.000
183	A	183	GLN	0	-0.014	-0.024	23.863	0.008	0.008	0.000	0.000	0.000
184	A	184	ARG	1	0.909	0.935	26.993	0.003	0.003	0.000	0.000	0.000
185	A	185	GLY	0	-0.042	-0.021	29.053	-0.005	-0.005	0.000	0.000	0.000
186	A	186	MET	0	-0.063	0.004	23.525	-0.001	-0.001	0.000	0.000	0.000
187	A	187	ARG	1	0.923	0.963	22.887	0.009	0.009	0.000	0.000	0.000
188	A	188	PHE	0	-0.011	-0.018	19.129	-0.007	-0.007	0.000	0.000	0.000
189	A	189	SER	0	0.020	0.004	16.930	0.015	0.015	0.000	0.000	0.000
190	A	190	ILE	0	-0.015	-0.010	15.530	-0.008	-0.008	0.000	0.000	0.000
191	A	191	ASP	-1	-0.795	-0.912	11.003	0.333	0.333	0.000	0.000	0.000
192	A	192	VAL	0	-0.036	-0.033	13.661	-0.021	-0.021	0.000	0.000	0.000
193	A	193	PHE	0	-0.014	-0.009	8.498	0.047	0.047	0.000	0.000	0.000
194	A	194	GLU	-1	-0.851	-0.913	13.452	0.251	0.251	0.000	0.000	0.000
195	A	195	GLU	-1	-0.880	-0.933	16.840	0.134	0.134	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.018	18.063	0.004	0.004	0.000	0.000	0.000
197	A	197	ARG	1	0.837	0.895	20.309	-0.103	-0.103	0.000	0.000	0.000
198	A	198	GLY	0	0.005	-0.003	22.290	0.003	0.003	0.000	0.000	0.000
199	A	199	TYR	0	-0.031	-0.050	23.960	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	0.000	24.768	0.000	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.030	0.035	27.418	0.000	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.773	-0.876	29.352	0.019	0.019	0.000	0.000	0.000
203	A	203	VAL	0	0.020	0.010	31.396	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.002	-0.013	33.635	-0.001	-0.001	0.000	0.000	0.000
205	A	205	GLY	0	0.005	0.009	35.751	-0.001	-0.001	0.000	0.000	0.000
206	A	206	VAL	0	-0.072	-0.024	35.257	-0.003	-0.003	0.000	0.000	0.000
207	A	207	HIS	1	0.765	0.833	31.105	0.017	0.017	0.000	0.000	0.000
208	A	208	PHE	0	0.019	0.001	29.042	0.001	0.001	0.000	0.000	0.000
209	A	209	GLU	-1	-0.914	-0.962	31.592	-0.024	-0.024	0.000	0.000	0.000
210	A	210	LEU	0	-0.012	-0.006	29.323	0.002	0.002	0.000	0.000	0.000
211	A	211	PRO	0	0.004	0.009	33.095	0.001	0.001	0.000	0.000	0.000
212	A	212	ASP	-1	-0.871	-0.948	36.231	-0.025	-0.025	0.000	0.000	0.000
213	A	213	LEU	0	-0.034	-0.009	34.963	0.002	0.002	0.000	0.000	0.000
214	A	214	GLY	0	0.061	0.035	38.991	0.002	0.002	0.000	0.000	0.000
215	A	215	PRO	0	-0.047	-0.046	42.540	-0.002	-0.002	0.000	0.000	0.000
216	A	216	ILE	0	-0.057	-0.011	37.221	-0.001	-0.001	0.000	0.000	0.000
217	A	217	GLY	0	0.007	0.014	39.681	-0.002	-0.002	0.000	0.000	0.000
218	A	218	ALA	0	-0.011	-0.008	37.821	0.000	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.070	-0.050	33.282	-0.002	-0.002	0.000	0.000	0.000
220	A	220	GLY	0	0.046	0.015	32.848	0.003	0.003	0.000	0.000	0.000
221	A	221	LEU	0	0.007	0.010	32.236	-0.001	-0.001	0.000	0.000	0.000
222	A	222	ALA	0	0.006	0.018	27.886	-0.003	-0.003	0.000	0.000	0.000
223	A	223	ASN	0	0.034	0.021	27.942	0.001	0.001	0.000	0.000	0.000
224	A	224	PRO	0	0.117	0.038	27.045	-0.005	-0.005	0.000	0.000	0.000
225	A	225	ARG	1	0.939	0.970	24.211	0.095	0.095	0.000	0.000	0.000
226	A	226	ASP	-1	-0.891	-0.945	22.724	-0.089	-0.089	0.000	0.000	0.000
227	A	227	PHE	0	-0.065	-0.029	21.974	0.002	0.002	0.000	0.000	0.000
228	A	228	LEU	0	-0.049	-0.028	16.740	-0.012	-0.012	0.000	0.000	0.000
229	A	229	ILE	0	0.029	0.005	19.578	0.016	0.016	0.000	0.000	0.000
230	A	230	PRO	0	-0.031	-0.003	15.802	-0.030	-0.030	0.000	0.000	0.000
231	A	231	ILE	0	0.013	0.005	12.918	0.007	0.007	0.000	0.000	0.000
232	A	232	ALA	0	0.002	-0.003	15.511	-0.003	-0.003	0.000	0.000	0.000
233	A	233	TRP	0	0.005	-0.010	11.118	-0.035	-0.035	0.000	0.000	0.000
234	A	234	TYR	0	-0.038	0.002	15.183	0.035	0.035	0.000	0.000	0.000
235	A	235	GLU	-1	-0.825	-0.890	14.663	0.015	0.015	0.000	0.000	0.000
236	A	236	ASP	-1	-0.895	-0.958	16.487	-0.029	-0.029	0.000	0.000	0.000
237	A	237	ARG	1	0.832	0.907	16.058	-0.066	-0.066	0.000	0.000	0.000
238	A	238	GLN	0	0.048	0.021	19.677	0.000	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.060	-0.033	20.697	0.011	0.011	0.000	0.000	0.000
240	A	240	PRO	0	0.037	0.019	22.741	-0.004	-0.004	0.000	0.000	0.000
241	A	241	GLY	0	0.003	0.011	25.328	0.006	0.006	0.000	0.000	0.000
242	A	242	GLY	0	-0.072	-0.042	26.389	-0.001	-0.001	0.000	0.000	0.000
243	A	243	TYR	0	0.062	0.011	18.903	0.007	0.007	0.000	0.000	0.000
244	A	244	THR	0	-0.032	-0.030	24.133	-0.008	-0.008	0.000	0.000	0.000
245	A	245	VAL	0	0.005	-0.009	24.528	0.004	0.004	0.000	0.000	0.000
246	A	246	ILE	0	-0.024	-0.013	25.955	-0.001	-0.001	0.000	0.000	0.000
247	A	247	ASN	0	0.011	0.020	27.501	-0.003	-0.003	0.000	0.000	0.000
248	A	248	LYS	1	0.824	0.897	30.219	-0.019	-0.019	0.000	0.000	0.000
249	A	249	TYR	0	0.004	-0.004	31.925	-0.004	-0.004	0.000	0.000	0.000
250	A	250	GLN	0	-0.004	-0.016	35.247	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.053	-0.037	35.527	0.001	0.001	0.000	0.000	0.000
252	A	252	LYS	1	0.873	0.945	35.852	-0.021	-0.021	0.000	0.000	0.000
253	A	253	LEU	0	-0.042	-0.025	30.140	-0.001	-0.001	0.000	0.000	0.000
254	A	254	PHE	0	-0.007	-0.001	32.314	-0.001	-0.001	0.000	0.000	0.000
255	A	255	ALA	0	0.006	-0.002	30.098	0.002	0.002	0.000	0.000	0.000
256	A	256	ALA	0	0.039	0.024	29.861	-0.003	-0.003	0.000	0.000	0.000
257	A	257	LYS	1	0.899	0.971	28.212	-0.047	-0.047	0.000	0.000	0.000
258	A	258	GLN	0	-0.024	-0.025	24.508	-0.006	-0.006	0.000	0.000	0.000
259	A	259	ASP	-1	-0.878	-0.941	26.689	0.021	0.021	0.000	0.000	0.000
260	A	260	VAL	0	0.058	0.039	22.921	0.004	0.004	0.000	0.000	0.000
261	A	261	SER	0	-0.055	-0.056	17.729	0.002	0.002	0.000	0.000	0.000
262	A	262	PRO	0	-0.021	-0.015	20.360	-0.010	-0.010	0.000	0.000	0.000
263	A	263	PHE	0	-0.036	-0.010	17.077	-0.007	-0.007	0.000	0.000	0.000
264	A	264	ASN	0	0.088	0.045	18.060	-0.017	-0.017	0.000	0.000	0.000
265	A	265	VAL	0	0.014	0.001	20.151	0.000	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.007	0.007	19.701	-0.014	-0.014	0.000	0.000	0.000
267	A	267	ALA	0	0.030	0.019	20.438	-0.021	-0.021	0.000	0.000	0.000
268	A	268	TRP	0	-0.069	-0.029	19.432	0.020	0.020	0.000	0.000	0.000
269	A	269	HIS	0	-0.004	-0.008	24.368	-0.011	-0.011	0.000	0.000	0.000
270	A	270	GLY	0	0.045	0.027	26.733	0.009	0.009	0.000	0.000	0.000
271	A	271	ASN	0	0.041	0.027	27.329	-0.005	-0.005	0.000	0.000	0.000
272	A	272	TYR	0	-0.084	-0.033	28.063	0.005	0.005	0.000	0.000	0.000
273	A	273	THR	0	0.038	0.003	22.627	-0.001	-0.001	0.000	0.000	0.000
274	A	274	PRO	0	0.020	0.016	19.976	0.007	0.007	0.000	0.000	0.000
275	A	275	TYR	0	0.002	0.002	20.427	-0.014	-0.014	0.000	0.000	0.000
276	A	276	LYS	1	0.867	0.925	13.966	0.106	0.106	0.000	0.000	0.000
277	A	277	TYR	0	0.038	0.021	20.054	-0.013	-0.013	0.000	0.000	0.000
278	A	278	ASN	0	0.029	0.014	17.827	0.022	0.022	0.000	0.000	0.000
279	A	279	LEU	0	0.063	0.014	20.623	-0.005	-0.005	0.000	0.000	0.000
280	A	280	LYS	1	0.876	0.947	17.765	0.069	0.069	0.000	0.000	0.000
281	A	281	ASN	0	-0.039	-0.023	20.955	-0.001	-0.001	0.000	0.000	0.000
282	A	282	PHE	0	-0.030	0.005	24.725	-0.002	-0.002	0.000	0.000	0.000
283	A	283	MET	0	-0.027	-0.004	27.972	0.003	0.003	0.000	0.000	0.000
284	A	284	VAL	0	-0.006	-0.010	30.894	0.002	0.002	0.000	0.000	0.000
285	A	285	ILE	0	0.038	0.033	33.312	-0.001	-0.001	0.000	0.000	0.000
286	A	286	ASN	0	-0.020	-0.018	36.986	0.003	0.003	0.000	0.000	0.000
287	A	287	SER	0	-0.008	0.000	39.790	-0.001	-0.001	0.000	0.000	0.000
288	A	288	VAL	0	-0.018	-0.027	41.388	0.000	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.008	-0.003	43.956	0.000	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.056	-0.026	47.662	0.001	0.001	0.000	0.000	0.000
291	A	291	ASP	-1	-0.829	-0.929	47.751	-0.003	-0.003	0.000	0.000	0.000
292	A	292	HIS	0	-0.089	-0.044	41.962	0.000	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.002	0.002	41.649	0.000	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.806	-0.873	42.534	-0.001	-0.001	0.000	0.000	0.000
295	A	295	PRO	0	0.021	-0.007	38.773	-0.002	-0.002	0.000	0.000	0.000
296	A	296	SER	0	0.055	0.040	37.747	0.000	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.012	0.014	37.782	-0.002	-0.002	0.000	0.000	0.000
298	A	298	PHE	0	-0.055	-0.037	33.620	-0.002	-0.002	0.000	0.000	0.000
299	A	299	THR	0	0.000	-0.023	33.100	0.002	0.002	0.000	0.000	0.000
300	A	300	VAL	0	-0.080	-0.038	27.410	-0.004	-0.004	0.000	0.000	0.000
301	A	301	LEU	0	-0.054	-0.036	27.158	-0.005	-0.005	0.000	0.000	0.000
302	A	302	THR	0	0.008	0.011	31.560	0.004	0.004	0.000	0.000	0.000
303	A	303	ALA	0	0.056	0.031	34.121	-0.003	-0.003	0.000	0.000	0.000
304	A	304	LYS	1	0.922	0.962	35.909	0.018	0.018	0.000	0.000	0.000
305	A	305	SER	0	0.004	0.002	39.515	0.001	0.001	0.000	0.000	0.000
306	A	306	VAL	0	0.018	-0.005	42.085	-0.001	-0.001	0.000	0.000	0.000
307	A	307	ARG	1	0.923	0.968	44.946	0.000	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.053	0.003	45.630	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.018	-0.001	44.986	0.001	0.001	0.000	0.000	0.000
310	A	310	VAL	0	-0.022	0.003	44.100	0.000	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.065	0.061	38.674	0.000	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.036	-0.027	37.262	0.002	0.002	0.000	0.000	0.000
313	A	313	ALA	0	-0.002	-0.014	35.220	0.003	0.003	0.000	0.000	0.000
314	A	314	ASP	-1	-0.827	-0.891	35.075	-0.007	-0.007	0.000	0.000	0.000
315	A	315	PHE	0	-0.031	-0.031	26.791	0.004	0.004	0.000	0.000	0.000
316	A	316	VAL	0	0.048	0.039	32.151	-0.004	-0.004	0.000	0.000	0.000
317	A	317	ILE	0	-0.014	-0.011	27.874	0.005	0.005	0.000	0.000	0.000
318	A	318	PHE	0	0.007	-0.014	30.992	-0.002	-0.002	0.000	0.000	0.000
319	A	319	PRO	0	-0.014	-0.002	29.183	0.003	0.003	0.000	0.000	0.000
320	A	320	PRO	0	-0.013	-0.009	27.367	-0.001	-0.001	0.000	0.000	0.000
321	A	321	ARG	1	0.918	0.965	30.633	-0.006	-0.006	0.000	0.000	0.000
322	A	322	TRP	0	-0.008	-0.009	33.566	0.003	0.003	0.000	0.000	0.000
323	A	323	GLY	0	0.010	0.012	36.839	0.000	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.011	-0.017	39.961	0.001	0.001	0.000	0.000	0.000
325	A	325	ALA	0	-0.007	0.043	43.126	0.000	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.831	-0.924	45.924	-0.003	-0.003	0.000	0.000	0.000
327	A	327	LYS	1	0.866	0.941	49.244	0.003	0.003	0.000	0.000	0.000
328	A	328	THR	0	0.065	0.022	47.180	0.000	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.019	-0.008	47.087	0.001	0.001	0.000	0.000	0.000
330	A	330	ARG	1	0.829	0.894	43.167	0.000	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.036	-0.016	42.650	0.000	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.026	0.012	40.878	-0.001	-0.001	0.000	0.000	0.000
333	A	333	TYR	0	-0.022	-0.035	43.663	0.001	0.001	0.000	0.000	0.000
334	A	334	TYR	0	-0.035	-0.033	46.709	0.000	0.000	0.000	0.000	0.000
335	A	335	HIS	0	-0.034	0.001	43.904	-0.002	-0.002	0.000	0.000	0.000
336	A	336	ARG	1	0.938	0.971	48.588	-0.005	-0.005	0.000	0.000	0.000
337	A	337	ASN	0	0.044	0.004	43.862	-0.001	-0.001	0.000	0.000	0.000
338	A	338	CYS	0	0.014	-0.022	46.737	0.001	0.001	0.000	0.000	0.000
339	A	339	MET	0	-0.010	0.030	40.658	0.000	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.055	-0.012	41.911	0.002	0.002	0.000	0.000	0.000
341	A	341	GLU	-1	-0.827	-0.931	38.743	0.010	0.010	0.000	0.000	0.000
342	A	342	PHE	0	-0.013	0.001	31.183	0.003	0.003	0.000	0.000	0.000
343	A	343	MET	0	-0.026	-0.002	34.233	-0.002	-0.002	0.000	0.000	0.000
344	A	344	GLY	0	0.041	0.015	30.402	0.004	0.004	0.000	0.000	0.000
345	A	345	LEU	0	-0.068	-0.029	28.705	-0.003	-0.003	0.000	0.000	0.000
346	A	346	ILE	0	0.013	0.006	22.761	0.008	0.008	0.000	0.000	0.000
347	A	347	ARG	1	0.983	0.971	22.493	-0.037	-0.037	0.000	0.000	0.000
348	A	348	NME	0	0.045	0.036	25.599	-0.007	-0.007	0.000	0.000	0.000
349	A	355	ACE	0	0.026	0.006	36.511	0.000	0.000	0.000	0.000	0.000
350	A	356	GLY	0	0.024	0.011	36.553	-0.002	-0.002	0.000	0.000	0.000
351	A	357	PHE	0	-0.068	-0.021	31.899	0.002	0.002	0.000	0.000	0.000
352	A	358	LEU	0	0.015	0.009	30.474	-0.001	-0.001	0.000	0.000	0.000
353	A	359	PRO	0	0.039	0.001	26.462	-0.001	-0.001	0.000	0.000	0.000
354	A	360	GLY	0	0.020	0.018	27.223	0.007	0.007	0.000	0.000	0.000
355	A	361	GLY	0	-0.005	0.003	27.837	0.002	0.002	0.000	0.000	0.000
356	A	362	GLY	0	0.032	0.024	31.220	0.000	0.000	0.000	0.000	0.000
357	A	363	SER	0	-0.070	-0.027	33.882	0.000	0.000	0.000	0.000	0.000
358	A	364	LEU	0	0.027	0.008	37.078	0.000	0.000	0.000	0.000	0.000
359	A	365	HIS	0	0.022	0.009	39.531	0.000	0.000	0.000	0.000	0.000
360	A	366	SER	0	0.003	-0.010	42.514	-0.001	-0.001	0.000	0.000	0.000
361	A	367	THR	0	0.101	0.043	45.145	0.000	0.000	0.000	0.000	0.000
362	A	368	MET	0	-0.083	-0.030	47.094	0.000	0.000	0.000	0.000	0.000
363	A	369	THR	0	-0.041	-0.011	47.496	-0.001	-0.001	0.000	0.000	0.000
364	A	370	PRO	0	-0.053	-0.042	48.083	0.000	0.000	0.000	0.000	0.000
365	A	371	HIS	0	0.028	0.030	44.404	0.001	0.001	0.000	0.000	0.000
366	A	372	GLY	0	0.034	-0.003	46.107	-0.002	-0.002	0.000	0.000	0.000
367	A	373	PRO	0	-0.034	-0.009	45.235	0.002	0.002	0.000	0.000	0.000
368	A	374	ASP	-1	-0.846	-0.908	44.608	0.017	0.017	0.000	0.000	0.000
369	A	375	ALA	0	0.048	0.000	47.489	-0.001	-0.001	0.000	0.000	0.000
370	A	376	ASP	-1	-0.908	-0.944	46.705	0.016	0.016	0.000	0.000	0.000
371	A	377	CYS	0	-0.073	-0.046	43.857	-0.001	-0.001	0.000	0.000	0.000
372	A	378	PHE	0	0.035	0.019	46.334	-0.001	-0.001	0.000	0.000	0.000
373	A	379	GLU	-1	-0.903	-0.916	49.477	0.009	0.009	0.000	0.000	0.000
374	A	380	LYS	1	0.875	0.918	44.452	-0.017	-0.017	0.000	0.000	0.000
375	A	381	ALA	0	0.007	0.003	46.201	-0.001	-0.001	0.000	0.000	0.000
376	A	382	SER	0	-0.027	-0.040	48.026	-0.001	-0.001	0.000	0.000	0.000
377	A	383	LYS	1	0.895	0.959	50.678	-0.010	-0.010	0.000	0.000	0.000
378	A	384	VAL	0	-0.070	-0.018	46.703	0.000	0.000	0.000	0.000	0.000
379	A	385	LYS	1	0.964	0.980	49.825	-0.001	-0.001	0.000	0.000	0.000
380	A	386	LEU	0	-0.033	-0.011	46.700	0.000	0.000	0.000	0.000	0.000
381	A	387	ALA	0	0.031	0.014	45.299	-0.001	-0.001	0.000	0.000	0.000
382	A	388	PRO	0	0.005	0.002	41.550	0.001	0.001	0.000	0.000	0.000
383	A	389	GLU	-1	-0.865	-0.921	39.589	0.006	0.006	0.000	0.000	0.000
384	A	390	ARG	1	0.812	0.884	30.777	0.004	0.004	0.000	0.000	0.000
385	A	391	ILE	0	0.016	0.016	35.078	0.003	0.003	0.000	0.000	0.000
386	A	392	ALA	0	0.028	0.010	31.707	-0.002	-0.002	0.000	0.000	0.000
387	A	393	ASP	-1	-0.732	-0.835	29.426	0.003	0.003	0.000	0.000	0.000
388	A	394	GLY	0	-0.057	-0.028	26.393	0.003	0.003	0.000	0.000	0.000
389	A	395	THR	0	-0.132	-0.071	27.050	0.007	0.007	0.000	0.000	0.000
390	A	396	MET	0	0.045	0.015	25.460	-0.005	-0.005	0.000	0.000	0.000
391	A	397	ALA	0	0.005	0.010	27.696	0.006	0.006	0.000	0.000	0.000
392	A	398	PHE	0	-0.029	-0.014	27.618	-0.003	-0.003	0.000	0.000	0.000
393	A	399	MET	0	0.045	0.017	30.997	0.004	0.004	0.000	0.000	0.000
394	A	400	PHE	0	-0.052	-0.023	28.295	-0.002	-0.002	0.000	0.000	0.000
395	A	401	GLU	-1	-0.857	-0.925	34.122	0.005	0.005	0.000	0.000	0.000
396	A	402	SER	0	-0.014	-0.017	37.698	-0.001	-0.001	0.000	0.000	0.000
397	A	403	SER	0	0.014	-0.007	40.019	0.001	0.001	0.000	0.000	0.000
398	A	404	LEU	0	-0.059	-0.023	41.844	0.000	0.000	0.000	0.000	0.000
399	A	405	SER	0	-0.001	-0.021	43.149	0.000	0.000	0.000	0.000	0.000
400	A	406	LEU	0	-0.072	-0.033	37.923	0.001	0.001	0.000	0.000	0.000
401	A	407	ALA	0	0.053	0.027	41.509	0.000	0.000	0.000	0.000	0.000
402	A	408	VAL	0	-0.028	-0.018	39.385	0.001	0.001	0.000	0.000	0.000
403	A	409	THR	0	0.024	0.002	36.958	-0.001	-0.001	0.000	0.000	0.000
404	A	410	LYS	1	0.919	0.937	40.163	-0.026	-0.026	0.000	0.000	0.000
405	A	411	TRP	0	-0.052	-0.027	31.908	0.001	0.001	0.000	0.000	0.000
406	A	412	GLY	0	0.054	0.015	36.918	0.002	0.002	0.000	0.000	0.000
407	A	413	LEU	0	0.049	0.038	37.862	0.001	0.001	0.000	0.000	0.000
408	A	414	LYS	1	0.940	0.997	39.603	-0.043	-0.043	0.000	0.000	0.000
409	A	415	ALA	0	-0.036	-0.013	35.566	0.002	0.002	0.000	0.000	0.000
410	A	416	SER	0	-0.077	-0.053	37.489	0.001	0.001	0.000	0.000	0.000
411	A	417	ARG	1	0.864	0.906	36.562	-0.039	-0.039	0.000	0.000	0.000
412	A	418	NME	0	0.046	0.047	41.031	-0.002	-0.002	0.000	0.000	0.000
413	A	429	ACE	0	0.004	-0.002	52.118	0.000	0.000	0.000	0.000	0.000
414	A	430	LEU	0	0.033	0.007	51.068	0.000	0.000	0.000	0.000	0.000
415	A	431	LYS	1	0.948	0.981	54.722	-0.010	-0.010	0.000	0.000	0.000
416	A	432	SER	0	0.008	0.010	58.044	-0.001	-0.001	0.000	0.000	0.000
417	A	433	HIS	0	0.064	0.017	56.281	0.000	0.000	0.000	0.000	0.000
418	A	434	PHE	0	-0.021	-0.005	61.128	0.000	0.000	0.000	0.000	0.000
419	A	435	THR	0	0.036	0.017	63.502	0.000	0.000	0.000	0.000	0.000
420	A	436	PRO	0	-0.007	0.000	66.370	0.000	0.000	0.000	0.000	0.000
421	A	437	ASN	0	-0.005	0.002	68.673	-0.001	-0.001	0.000	0.000	0.000
422	A	438	SER	0	-0.066	-0.041	67.371	0.000	0.000	0.000	0.000	0.000
423	A	439	ARG	1	0.983	1.002	64.617	0.001	0.001	0.000	0.000	0.000
424	A	440	ASN	0	-0.004	-0.004	63.664	0.000	0.000	0.000	0.000	0.000
425	A	441	NME	0	0.038	0.026	63.978	0.000	0.000	0.000	0.000	0.000

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