FMO DATABASE

FMODB ID: 3QN7L

Calculation Name: 4KNC-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KNC

Chain ID: B

ChEMBL ID:

UniProt ID: Q51372

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	422
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7479802.22018
FMO2-HF: Nuclear repulsion	7314202.004634
FMO2-HF: Total energy	-165600.215546
FMO2-MP2: Total energy	-166088.772585

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(B:41:ACE )

Summations of interaction energy for fragment #1(B:41: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.
0.078	1.742	0.347	-0.883	-1.129	-0.001

Interaction energy analysis for fragmet #1(B:41:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.012

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	B	43	LEU	0	-0.013	0.022	3.813	0.362	1.675	-0.006	-0.640	-0.667	-0.002
4	B	229	CYS	0	-0.066	-0.014	5.152	0.173	0.198	-0.001	-0.003	-0.022	0.000
5	B	45	PRO	0	0.082	0.016	7.737	0.151	0.151	0.000	0.000	0.000	0.000
6	B	46	ALA	0	-0.004	-0.001	8.707	0.056	0.056	0.000	0.000	0.000	0.000
7	B	47	ALA	0	-0.012	-0.004	8.831	0.010	0.010	0.000	0.000	0.000	0.000
8	B	48	ALA	0	0.055	0.035	8.968	0.023	0.023	0.000	0.000	0.000	0.000
9	B	49	TYR	0	0.003	0.011	10.817	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	50	ASP	-1	-0.750	-0.878	14.590	0.143	0.143	0.000	0.000	0.000	0.000
11	B	51	SER	0	-0.030	-0.015	17.249	-0.019	-0.019	0.000	0.000	0.000	0.000
12	B	52	ARG	1	0.905	0.957	14.908	0.006	0.006	0.000	0.000	0.000	0.000
13	B	53	TYR	0	-0.089	-0.060	11.989	-0.046	-0.046	0.000	0.000	0.000	0.000
14	B	54	ASN	0	0.010	0.012	18.723	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	55	THR	0	0.013	0.000	21.940	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	56	LYS	1	0.981	0.976	23.301	0.012	0.012	0.000	0.000	0.000	0.000
17	B	57	TYR	0	0.010	0.000	18.366	0.007	0.007	0.000	0.000	0.000	0.000
18	B	58	LEU	0	0.035	0.006	17.026	0.000	0.000	0.000	0.000	0.000	0.000
19	B	59	GLY	0	0.070	0.055	18.733	0.010	0.010	0.000	0.000	0.000	0.000
20	B	60	PHE	0	-0.046	-0.011	20.111	0.012	0.012	0.000	0.000	0.000	0.000
21	B	61	PHE	0	-0.033	-0.045	15.076	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	62	THR	0	0.021	0.041	14.877	0.010	0.010	0.000	0.000	0.000	0.000
23	B	63	HIS	0	-0.009	-0.010	10.857	0.052	0.052	0.000	0.000	0.000	0.000
24	B	64	LEU	0	-0.033	-0.025	9.986	0.017	0.017	0.000	0.000	0.000	0.000
25	B	65	VAL	0	0.025	0.019	7.250	0.057	0.057	0.000	0.000	0.000	0.000
26	B	66	GLN	0	0.002	0.002	2.628	-0.918	-0.730	0.354	-0.235	-0.307	0.001
27	B	67	ALA	0	0.004	0.008	4.907	0.313	0.451	0.000	-0.005	-0.133	0.000
28	B	68	GLN	0	-0.028	-0.026	6.037	-0.138	-0.138	0.000	0.000	0.000	0.000
29	B	69	ASP	-1	-0.837	-0.884	8.242	-0.334	-0.334	0.000	0.000	0.000	0.000
30	B	70	ASP	-1	-0.875	-0.968	7.448	-0.756	-0.756	0.000	0.000	0.000	0.000
31	B	71	TRP	0	-0.069	-0.029	9.318	0.055	0.055	0.000	0.000	0.000	0.000
32	B	72	LEU	0	-0.008	0.013	7.498	0.009	0.009	0.000	0.000	0.000	0.000
33	B	73	PHE	0	-0.024	-0.019	9.730	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	74	ARG	1	0.834	0.929	11.326	-0.019	-0.019	0.000	0.000	0.000	0.000
35	B	75	THR	0	0.030	0.018	12.411	-0.017	-0.017	0.000	0.000	0.000	0.000
36	B	76	THR	0	-0.021	-0.030	14.823	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	77	TYR	0	-0.052	-0.023	17.734	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	78	ASP	-1	-0.788	-0.899	15.356	0.066	0.066	0.000	0.000	0.000	0.000
39	B	79	LEU	0	-0.034	-0.017	12.419	0.000	0.000	0.000	0.000	0.000	0.000
40	B	80	ARG	1	0.907	1.005	17.090	-0.070	-0.070	0.000	0.000	0.000	0.000
41	B	81	THR	0	0.000	-0.020	20.469	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	82	ASP	-1	-0.906	-0.937	23.215	0.084	0.084	0.000	0.000	0.000	0.000
43	B	83	PHE	0	0.015	-0.016	23.201	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	84	GLY	0	0.013	0.017	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	85	THR	0	0.031	0.013	31.518	0.000	0.000	0.000	0.000	0.000	0.000
46	B	86	SER	0	0.044	0.021	34.050	0.001	0.001	0.000	0.000	0.000	0.000
47	B	87	ALA	0	0.016	-0.014	36.937	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	88	GLU	-1	-0.800	-0.886	40.385	0.022	0.022	0.000	0.000	0.000	0.000
49	B	89	GLY	0	0.073	0.042	37.999	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	90	TRP	0	-0.019	-0.014	34.627	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	91	ARG	1	0.860	0.918	40.285	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	92	GLU	-1	-0.792	-0.890	40.881	0.020	0.020	0.000	0.000	0.000	0.000
53	B	93	LEU	0	-0.007	0.000	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	94	ARG	1	0.836	0.922	41.540	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	95	ALA	0	0.002	0.003	44.551	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	96	LEU	0	0.043	0.009	41.666	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	97	ARG	1	0.845	0.919	43.715	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	98	ASP	-1	-0.854	-0.935	45.452	0.015	0.015	0.000	0.000	0.000	0.000
59	B	99	GLU	-1	-0.819	-0.888	48.671	0.009	0.009	0.000	0.000	0.000	0.000
60	B	100	LEU	0	0.000	-0.012	44.249	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	101	LYS	1	0.922	0.975	48.642	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	102	ARG	1	0.760	0.860	50.375	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	103	LYS	1	0.879	0.966	51.078	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	104	GLY	0	-0.023	-0.009	52.828	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	105	ILE	0	-0.054	-0.016	46.382	0.000	0.000	0.000	0.000	0.000	0.000
66	B	106	GLU	-1	-0.863	-0.939	46.010	0.013	0.013	0.000	0.000	0.000	0.000
67	B	107	LEU	0	-0.021	-0.013	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	108	VAL	0	0.017	0.001	37.815	0.002	0.002	0.000	0.000	0.000	0.000
69	B	109	VAL	0	-0.018	0.002	34.429	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	110	VAL	0	-0.026	-0.024	31.125	0.002	0.002	0.000	0.000	0.000	0.000
71	B	111	TYR	0	0.058	0.025	29.449	0.002	0.002	0.000	0.000	0.000	0.000
72	B	112	GLN	0	-0.011	-0.002	25.258	0.006	0.006	0.000	0.000	0.000	0.000
73	B	113	PRO	0	0.024	0.025	24.410	0.005	0.005	0.000	0.000	0.000	0.000
74	B	114	THR	0	0.042	0.020	20.078	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	115	ARG	1	0.829	0.903	13.664	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	116	GLY	0	0.024	0.024	16.507	0.006	0.006	0.000	0.000	0.000	0.000
77	B	117	LEU	0	-0.045	-0.014	17.486	0.007	0.007	0.000	0.000	0.000	0.000
78	B	118	VAL	0	0.023	0.022	20.546	0.000	0.000	0.000	0.000	0.000	0.000
79	B	119	ASN	0	-0.034	-0.045	16.124	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	120	ARG	1	0.972	1.005	15.444	-0.147	-0.147	0.000	0.000	0.000	0.000
81	B	121	GLU	-1	-0.821	-0.928	14.684	0.187	0.187	0.000	0.000	0.000	0.000
82	B	122	LYS	1	0.908	0.978	12.429	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	123	LEU	0	0.011	0.008	10.299	0.018	0.018	0.000	0.000	0.000	0.000
84	B	124	SER	0	0.023	0.024	6.795	-0.074	-0.074	0.000	0.000	0.000	0.000
85	B	125	PRO	0	0.034	0.000	8.847	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	126	ALA	0	0.017	0.012	8.855	-0.071	-0.071	0.000	0.000	0.000	0.000
87	B	127	GLU	-1	-0.826	-0.933	6.695	0.913	0.913	0.000	0.000	0.000	0.000
88	B	128	LYS	1	0.828	0.904	10.988	-0.289	-0.289	0.000	0.000	0.000	0.000
89	B	129	ALA	0	-0.069	-0.032	13.688	-0.052	-0.052	0.000	0.000	0.000	0.000
90	B	130	GLY	0	-0.010	-0.001	13.976	-0.036	-0.036	0.000	0.000	0.000	0.000
91	B	131	PHE	0	-0.032	-0.004	15.048	-0.040	-0.040	0.000	0.000	0.000	0.000
92	B	132	ASP	-1	-0.836	-0.917	16.646	0.136	0.136	0.000	0.000	0.000	0.000
93	B	133	TYR	0	-0.032	-0.037	19.467	-0.021	-0.021	0.000	0.000	0.000	0.000
94	B	134	GLU	-1	-0.880	-0.958	21.037	0.089	0.089	0.000	0.000	0.000	0.000
95	B	135	LEU	0	-0.060	-0.012	23.917	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	136	ALA	0	0.037	0.012	22.004	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	137	LYS	1	0.978	0.994	24.110	-0.086	-0.086	0.000	0.000	0.000	0.000
98	B	138	LYS	1	0.933	0.977	26.069	-0.098	-0.098	0.000	0.000	0.000	0.000
99	B	139	ASN	0	-0.020	-0.027	26.847	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	140	TYR	0	-0.026	-0.027	26.624	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	141	LEU	0	0.009	-0.007	28.695	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	142	ALA	0	-0.001	0.003	31.580	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	143	THR	0	-0.026	-0.014	31.125	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	144	ILE	0	0.004	0.007	31.472	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	145	ALA	0	-0.022	-0.010	34.345	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	146	ARG	1	0.925	0.964	35.913	-0.048	-0.048	0.000	0.000	0.000	0.000
107	B	147	PHE	0	0.048	0.013	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	148	ARG	1	0.951	0.984	36.641	-0.032	-0.032	0.000	0.000	0.000	0.000
109	B	149	GLN	0	-0.035	-0.001	40.690	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	150	ALA	0	-0.020	-0.011	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	151	GLY	0	-0.024	-0.019	43.080	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	152	ILE	0	-0.013	0.008	38.998	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	153	TRP	0	0.009	0.020	40.774	0.003	0.003	0.000	0.000	0.000	0.000
114	B	154	THR	0	-0.025	-0.038	34.866	0.000	0.000	0.000	0.000	0.000	0.000
115	B	155	PRO	0	-0.016	0.009	34.135	0.002	0.002	0.000	0.000	0.000	0.000
116	B	156	ASP	-1	-0.843	-0.887	32.063	0.044	0.044	0.000	0.000	0.000	0.000
117	B	157	PHE	0	0.016	-0.012	28.371	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	158	SER	0	-0.023	-0.044	27.959	0.002	0.002	0.000	0.000	0.000	0.000
119	B	159	PRO	0	-0.048	-0.022	27.996	0.004	0.004	0.000	0.000	0.000	0.000
120	B	160	LEU	0	-0.020	-0.015	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	161	PHE	0	-0.065	-0.031	23.623	0.004	0.004	0.000	0.000	0.000	0.000
122	B	162	ASP	-1	-0.840	-0.944	20.154	0.115	0.115	0.000	0.000	0.000	0.000
123	B	163	GLU	-1	-0.715	-0.839	20.729	0.017	0.017	0.000	0.000	0.000	0.000
124	B	164	LYS	1	0.788	0.899	20.648	-0.081	-0.081	0.000	0.000	0.000	0.000
125	B	165	GLU	-1	-0.943	-0.965	21.551	0.006	0.006	0.000	0.000	0.000	0.000
126	B	166	GLU	-1	-0.940	-0.971	21.421	-0.026	-0.026	0.000	0.000	0.000	0.000
127	B	167	HIS	0	-0.037	-0.005	21.625	-0.014	-0.014	0.000	0.000	0.000	0.000
128	B	168	ALA	0	0.010	0.004	18.552	0.008	0.008	0.000	0.000	0.000	0.000
129	B	169	TYR	0	-0.006	-0.011	20.490	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	170	TYR	0	-0.054	-0.026	18.282	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	171	PHE	0	-0.038	-0.020	18.098	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	172	LYS	1	0.910	0.939	12.965	0.225	0.225	0.000	0.000	0.000	0.000
133	B	173	GLY	0	0.081	0.039	13.000	0.010	0.010	0.000	0.000	0.000	0.000
134	B	174	ASP	-1	-0.810	-0.903	14.156	-0.066	-0.066	0.000	0.000	0.000	0.000
135	B	175	HIS	0	0.053	0.024	17.636	0.010	0.010	0.000	0.000	0.000	0.000
136	B	176	HIS	1	0.741	0.858	19.947	0.040	0.040	0.000	0.000	0.000	0.000
137	B	177	TRP	0	0.026	0.022	21.253	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	178	THR	0	-0.017	-0.034	21.296	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	179	PRO	0	0.022	-0.003	23.933	0.006	0.006	0.000	0.000	0.000	0.000
140	B	180	HIS	0	0.024	0.019	25.316	0.009	0.009	0.000	0.000	0.000	0.000
141	B	181	GLY	0	0.049	0.032	24.972	0.006	0.006	0.000	0.000	0.000	0.000
142	B	182	ALA	0	-0.011	0.014	25.824	0.006	0.006	0.000	0.000	0.000	0.000
143	B	183	ARG	1	0.983	1.005	28.821	0.011	0.011	0.000	0.000	0.000	0.000
144	B	184	ARG	1	0.812	0.893	23.687	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	185	SER	0	-0.012	-0.016	28.075	0.006	0.006	0.000	0.000	0.000	0.000
146	B	186	ALA	0	0.035	0.012	30.599	0.002	0.002	0.000	0.000	0.000	0.000
147	B	187	LYS	1	0.926	0.987	33.518	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	188	ILE	0	-0.009	-0.009	31.258	0.001	0.001	0.000	0.000	0.000	0.000
149	B	189	VAL	0	-0.017	-0.019	33.734	0.001	0.001	0.000	0.000	0.000	0.000
150	B	190	ALA	0	0.033	0.022	36.379	0.000	0.000	0.000	0.000	0.000	0.000
151	B	191	GLU	-1	-0.923	-0.967	38.443	0.010	0.010	0.000	0.000	0.000	0.000
152	B	192	THR	0	-0.040	-0.023	38.451	0.001	0.001	0.000	0.000	0.000	0.000
153	B	193	LEU	0	-0.022	-0.019	40.155	0.000	0.000	0.000	0.000	0.000	0.000
154	B	194	LYS	1	0.934	0.981	42.548	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	195	GLN	0	-0.048	-0.015	41.648	0.001	0.001	0.000	0.000	0.000	0.000
156	B	196	VAL	0	-0.060	-0.014	43.880	0.001	0.001	0.000	0.000	0.000	0.000
157	B	197	PRO	0	-0.011	-0.017	46.636	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	198	GLY	0	0.044	0.019	50.276	0.000	0.000	0.000	0.000	0.000	0.000
159	B	199	PHE	0	-0.002	-0.003	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	200	GLU	-1	-0.915	-0.956	49.377	0.004	0.004	0.000	0.000	0.000	0.000
161	B	201	GLU	-1	-0.933	-0.968	52.100	0.004	0.004	0.000	0.000	0.000	0.000
162	B	202	ILE	0	-0.078	-0.024	47.952	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	203	PRO	0	-0.035	-0.004	51.097	0.000	0.000	0.000	0.000	0.000	0.000
164	B	204	LYS	1	0.794	0.900	48.590	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	205	LYS	1	0.859	0.927	47.789	0.006	0.006	0.000	0.000	0.000	0.000
166	B	206	GLN	0	-0.002	0.002	46.723	0.000	0.000	0.000	0.000	0.000	0.000
167	B	207	PHE	0	0.019	0.010	42.361	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	208	GLU	-1	-0.891	-0.945	41.530	-0.012	-0.012	0.000	0.000	0.000	0.000
169	B	209	SER	0	-0.026	-0.019	36.326	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	210	LYS	1	0.942	0.987	37.452	0.023	0.023	0.000	0.000	0.000	0.000
171	B	211	ARG	1	0.880	0.938	30.113	0.047	0.047	0.000	0.000	0.000	0.000
172	B	212	VAL	0	-0.016	-0.005	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	213	GLY	0	-0.007	-0.010	32.802	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	214	LEU	0	-0.026	-0.006	27.326	0.001	0.001	0.000	0.000	0.000	0.000
175	B	215	LEU	0	-0.038	-0.020	25.557	0.001	0.001	0.000	0.000	0.000	0.000
176	B	216	SER	0	0.002	0.002	24.027	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	217	LYS	1	0.859	0.933	20.207	0.074	0.074	0.000	0.000	0.000	0.000
178	B	218	LEU	0	0.045	0.046	16.675	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	219	GLY	0	-0.024	-0.020	16.886	0.018	0.018	0.000	0.000	0.000	0.000
180	B	220	THR	0	-0.007	-0.027	16.973	-0.016	-0.016	0.000	0.000	0.000	0.000
181	B	221	PHE	0	-0.005	-0.007	13.046	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	222	HIS	0	-0.008	-0.009	11.137	0.010	0.010	0.000	0.000	0.000	0.000
183	B	223	LYS	1	0.928	0.970	13.560	0.086	0.086	0.000	0.000	0.000	0.000
184	B	224	ALA	0	-0.025	0.000	14.926	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	225	ALA	0	0.044	0.010	10.204	0.007	0.007	0.000	0.000	0.000	0.000
186	B	226	ALA	0	-0.014	0.005	12.244	-0.040	-0.040	0.000	0.000	0.000	0.000
187	B	227	GLN	0	-0.066	-0.034	14.296	0.015	0.015	0.000	0.000	0.000	0.000
188	B	228	LEU	0	-0.066	-0.033	12.913	0.014	0.014	0.000	0.000	0.000	0.000
189	B	230	GLY	0	0.032	0.034	12.085	-0.054	-0.054	0.000	0.000	0.000	0.000
190	B	231	ASN	0	-0.054	-0.032	7.375	0.101	0.101	0.000	0.000	0.000	0.000
191	B	232	SER	0	0.003	-0.011	11.590	0.129	0.129	0.000	0.000	0.000	0.000
192	B	233	TYR	0	-0.007	-0.005	6.848	-0.025	-0.025	0.000	0.000	0.000	0.000
193	B	234	ALA	0	0.024	0.019	13.299	0.061	0.061	0.000	0.000	0.000	0.000
194	B	235	THR	0	-0.029	-0.026	16.056	0.013	0.013	0.000	0.000	0.000	0.000
195	B	236	GLN	0	0.049	0.023	17.008	0.003	0.003	0.000	0.000	0.000	0.000
196	B	237	TYR	0	0.014	0.002	19.655	0.010	0.010	0.000	0.000	0.000	0.000
197	B	238	VAL	0	-0.017	0.003	22.081	0.000	0.000	0.000	0.000	0.000	0.000
198	B	239	ASP	-1	-0.828	-0.917	24.614	-0.049	-0.049	0.000	0.000	0.000	0.000
199	B	240	ARG	1	0.869	0.928	28.209	0.045	0.045	0.000	0.000	0.000	0.000
200	B	241	PHE	0	-0.021	-0.025	29.462	0.000	0.000	0.000	0.000	0.000	0.000
201	B	242	GLU	-1	-0.858	-0.928	33.435	-0.030	-0.030	0.000	0.000	0.000	0.000
202	B	243	THR	0	0.010	-0.008	36.825	0.000	0.000	0.000	0.000	0.000	0.000
203	B	244	GLU	-1	-0.918	-0.954	39.555	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	245	PRO	0	0.001	0.009	43.309	0.001	0.001	0.000	0.000	0.000	0.000
205	B	246	VAL	0	-0.037	-0.008	45.749	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	247	GLY	0	-0.012	-0.010	48.333	0.001	0.001	0.000	0.000	0.000	0.000
207	B	248	ALA	0	-0.018	-0.009	51.721	0.000	0.000	0.000	0.000	0.000	0.000
208	B	249	SER	0	0.012	-0.002	54.096	0.000	0.000	0.000	0.000	0.000	0.000
209	B	250	ASP	-1	-0.921	-0.953	55.655	-0.007	-0.007	0.000	0.000	0.000	0.000
210	B	251	SER	0	-0.040	-0.025	55.229	0.001	0.001	0.000	0.000	0.000	0.000
211	B	252	GLY	0	0.039	0.014	57.258	0.000	0.000	0.000	0.000	0.000	0.000
212	B	253	ASP	-1	-0.844	-0.929	53.804	0.000	0.000	0.000	0.000	0.000	0.000
213	B	254	LEU	0	-0.049	-0.009	52.579	0.000	0.000	0.000	0.000	0.000	0.000
214	B	255	PHE	0	-0.038	-0.042	54.663	0.000	0.000	0.000	0.000	0.000	0.000
215	B	256	GLY	0	0.032	0.042	55.653	0.000	0.000	0.000	0.000	0.000	0.000
216	B	257	ASP	-1	-0.863	-0.956	53.734	0.002	0.002	0.000	0.000	0.000	0.000
217	B	258	GLY	0	-0.065	-0.032	56.296	0.000	0.000	0.000	0.000	0.000	0.000
218	B	259	GLY	0	-0.017	-0.001	54.946	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	260	ASN	0	-0.052	-0.023	52.935	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	261	PRO	0	0.029	0.006	47.525	0.001	0.001	0.000	0.000	0.000	0.000
221	B	262	GLN	0	0.046	0.031	48.389	0.001	0.001	0.000	0.000	0.000	0.000
222	B	263	ILE	0	0.018	0.014	42.520	0.001	0.001	0.000	0.000	0.000	0.000
223	B	264	ALA	0	-0.007	0.019	43.120	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	265	LEU	0	-0.018	-0.007	35.447	0.002	0.002	0.000	0.000	0.000	0.000
225	B	266	VAL	0	-0.010	0.001	38.068	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	267	GLY	0	0.071	0.020	34.046	0.002	0.002	0.000	0.000	0.000	0.000
227	B	268	THR	0	-0.048	-0.043	29.421	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	269	SER	0	0.014	0.009	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	270	ASN	0	-0.019	-0.016	25.438	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	271	SER	0	0.041	0.001	28.570	0.000	0.000	0.000	0.000	0.000	0.000
231	B	272	GLY	0	-0.009	0.002	31.091	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	273	PRO	0	0.050	0.001	32.108	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	274	ALA	0	-0.037	-0.009	28.881	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	275	TYR	0	-0.024	-0.031	25.055	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	276	ASN	0	0.013	0.006	29.495	0.002	0.002	0.000	0.000	0.000	0.000
236	B	277	PHE	0	0.008	0.010	31.245	0.002	0.002	0.000	0.000	0.000	0.000
237	B	278	ALA	0	0.033	0.002	32.996	0.002	0.002	0.000	0.000	0.000	0.000
238	B	279	GLY	0	0.100	0.070	36.209	0.001	0.001	0.000	0.000	0.000	0.000
239	B	280	PHE	0	-0.008	-0.021	31.044	0.001	0.001	0.000	0.000	0.000	0.000
240	B	281	LEU	0	-0.040	-0.018	35.833	0.002	0.002	0.000	0.000	0.000	0.000
241	B	282	GLU	-1	-0.843	-0.910	37.917	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	283	GLU	-1	-0.915	-0.936	37.471	-0.009	-0.009	0.000	0.000	0.000	0.000
243	B	284	PHE	0	-0.086	-0.065	34.551	0.001	0.001	0.000	0.000	0.000	0.000
244	B	285	SER	0	-0.083	-0.052	39.982	0.002	0.002	0.000	0.000	0.000	0.000
245	B	286	GLY	0	0.047	0.030	42.588	0.001	0.001	0.000	0.000	0.000	0.000
246	B	287	ALA	0	0.017	0.012	44.266	0.000	0.000	0.000	0.000	0.000	0.000
247	B	288	ASP	-1	-0.783	-0.915	43.899	-0.007	-0.007	0.000	0.000	0.000	0.000
248	B	289	ILE	0	-0.096	-0.044	39.391	0.002	0.002	0.000	0.000	0.000	0.000
249	B	290	LEU	0	-0.001	-0.004	42.085	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	291	ASN	0	-0.021	-0.018	35.788	0.002	0.002	0.000	0.000	0.000	0.000
251	B	292	ASN	0	0.024	0.014	39.603	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	293	ALA	0	-0.034	0.008	34.211	0.001	0.001	0.000	0.000	0.000	0.000
253	B	294	VAL	0	0.015	0.015	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	295	SER	0	-0.025	-0.036	30.718	0.002	0.002	0.000	0.000	0.000	0.000
255	B	296	GLY	0	-0.040	-0.021	29.696	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	297	GLY	0	-0.031	-0.024	30.727	0.002	0.002	0.000	0.000	0.000	0.000
257	B	298	GLY	0	-0.013	-0.004	30.380	0.002	0.002	0.000	0.000	0.000	0.000
258	B	299	PHE	0	0.000	-0.010	31.363	0.000	0.000	0.000	0.000	0.000	0.000
259	B	300	ASP	-1	-0.833	-0.918	33.260	0.006	0.006	0.000	0.000	0.000	0.000
260	B	301	SER	0	-0.007	-0.002	35.851	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	302	SER	0	-0.035	-0.022	36.358	0.000	0.000	0.000	0.000	0.000	0.000
262	B	303	LEU	0	0.082	0.033	38.116	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	304	LEU	0	-0.003	0.003	40.208	0.000	0.000	0.000	0.000	0.000	0.000
264	B	305	ALA	0	0.001	0.002	41.260	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	306	TYR	0	0.051	0.018	42.260	0.000	0.000	0.000	0.000	0.000	0.000
266	B	307	MET	0	-0.012	0.010	44.028	0.000	0.000	0.000	0.000	0.000	0.000
267	B	308	THR	0	-0.044	-0.021	45.680	0.000	0.000	0.000	0.000	0.000	0.000
268	B	309	SER	0	-0.090	-0.048	46.885	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	310	GLU	-1	-0.847	-0.941	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	311	GLU	-1	-0.811	-0.884	49.783	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	312	PHE	0	-0.021	0.006	47.177	0.001	0.001	0.000	0.000	0.000	0.000
272	B	313	HIS	0	-0.031	-0.034	49.873	0.001	0.001	0.000	0.000	0.000	0.000
273	B	314	LYS	1	0.801	0.904	53.131	0.004	0.004	0.000	0.000	0.000	0.000
274	B	315	ASN	0	-0.085	-0.072	52.670	0.001	0.001	0.000	0.000	0.000	0.000
275	B	316	PRO	0	-0.002	0.017	50.473	0.000	0.000	0.000	0.000	0.000	0.000
276	B	317	PRO	0	-0.043	-0.007	46.215	0.000	0.000	0.000	0.000	0.000	0.000
277	B	318	LYS	1	0.962	0.973	48.857	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	319	ILE	0	-0.010	-0.001	43.151	0.001	0.001	0.000	0.000	0.000	0.000
279	B	320	LEU	0	0.004	0.010	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	321	ILE	0	0.014	-0.004	36.824	0.002	0.002	0.000	0.000	0.000	0.000
281	B	322	TRP	0	-0.005	-0.010	35.631	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	323	GLU	-1	-0.755	-0.823	29.971	0.005	0.005	0.000	0.000	0.000	0.000
283	B	324	PHE	0	-0.015	-0.011	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	325	ALA	0	0.013	0.002	25.153	0.003	0.003	0.000	0.000	0.000	0.000
285	B	326	THR	0	0.002	-0.017	24.009	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	327	HIS	0	0.004	-0.004	23.876	0.009	0.009	0.000	0.000	0.000	0.000
287	B	328	TYR	0	-0.038	-0.008	25.972	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	329	ASP	-1	-0.831	-0.916	29.502	0.035	0.035	0.000	0.000	0.000	0.000
289	B	330	MET	0	-0.042	-0.020	32.181	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	331	ALA	0	-0.024	-0.007	34.778	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	332	GLN	0	0.016	0.035	36.042	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	333	LYS	1	0.875	0.915	37.894	-0.021	-0.021	0.000	0.000	0.000	0.000
293	B	334	SER	0	-0.023	-0.025	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	335	PHE	0	0.020	0.040	38.708	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	336	TYR	0	0.051	0.002	38.274	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	337	ARG	1	0.719	0.825	43.502	-0.012	-0.012	0.000	0.000	0.000	0.000
297	B	338	GLN	0	-0.010	-0.012	41.758	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	339	ALA	0	0.033	0.003	42.948	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	340	MET	0	-0.013	-0.004	45.082	0.000	0.000	0.000	0.000	0.000	0.000
300	B	341	PRO	0	-0.045	-0.013	48.027	0.000	0.000	0.000	0.000	0.000	0.000
301	B	342	LEU	0	-0.016	-0.012	45.513	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	343	VAL	0	0.027	0.024	47.882	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	344	ASP	-1	-0.922	-0.969	50.000	0.005	0.005	0.000	0.000	0.000	0.000
304	B	345	ASN	0	-0.005	0.022	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	346	GLY	0	0.047	0.017	52.842	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	460	CYS	0	-0.075	-0.046	53.858	0.000	0.000	0.000	0.000	0.000	0.000
307	B	348	SER	0	0.028	0.035	55.986	0.000	0.000	0.000	0.000	0.000	0.000
308	B	349	GLY	0	0.008	0.005	57.851	0.000	0.000	0.000	0.000	0.000	0.000
309	B	350	ARG	1	0.798	0.876	57.255	-0.004	-0.004	0.000	0.000	0.000	0.000
310	B	351	LYS	1	0.914	0.960	61.947	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	352	THR	0	-0.021	-0.003	60.695	0.000	0.000	0.000	0.000	0.000	0.000
312	B	353	VAL	0	-0.016	-0.011	62.490	0.000	0.000	0.000	0.000	0.000	0.000
313	B	354	LEU	0	0.001	-0.003	62.085	0.000	0.000	0.000	0.000	0.000	0.000
314	B	355	SER	0	-0.016	-0.020	61.318	0.000	0.000	0.000	0.000	0.000	0.000
315	B	356	ARG	1	0.861	0.943	60.867	0.000	0.000	0.000	0.000	0.000	0.000
316	B	357	LYS	1	0.956	0.996	56.995	0.004	0.004	0.000	0.000	0.000	0.000
317	B	358	VAL	0	-0.033	-0.012	58.809	0.000	0.000	0.000	0.000	0.000	0.000
318	B	359	LYS	1	0.851	0.940	55.616	0.006	0.006	0.000	0.000	0.000	0.000
319	B	360	LEU	0	-0.024	-0.012	51.965	0.001	0.001	0.000	0.000	0.000	0.000
320	B	361	ARG	1	0.905	0.916	55.795	0.002	0.002	0.000	0.000	0.000	0.000
321	B	362	GLN	0	0.054	0.014	51.048	0.001	0.001	0.000	0.000	0.000	0.000
322	B	363	GLY	0	0.046	0.042	51.867	0.000	0.000	0.000	0.000	0.000	0.000
323	B	364	ARG	1	0.980	0.990	52.808	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	365	ASN	0	-0.009	0.024	54.047	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	366	GLU	-1	-0.820	-0.900	56.312	0.001	0.001	0.000	0.000	0.000	0.000
326	B	367	VAL	0	-0.044	-0.016	55.607	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	368	LEU	0	-0.023	-0.018	58.043	0.000	0.000	0.000	0.000	0.000	0.000
328	B	369	LEU	0	0.060	0.022	60.553	0.001	0.001	0.000	0.000	0.000	0.000
329	B	370	ASN	0	-0.026	-0.006	63.319	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	371	SER	0	-0.020	-0.026	65.123	0.000	0.000	0.000	0.000	0.000	0.000
331	B	372	ALA	0	-0.017	0.001	68.214	0.000	0.000	0.000	0.000	0.000	0.000
332	B	373	ALA	0	-0.034	-0.019	67.780	0.000	0.000	0.000	0.000	0.000	0.000
333	B	374	LEU	0	0.001	-0.007	67.126	0.000	0.000	0.000	0.000	0.000	0.000
334	B	375	PRO	0	0.021	0.010	66.412	0.000	0.000	0.000	0.000	0.000	0.000
335	B	376	ILE	0	-0.010	0.012	60.534	0.000	0.000	0.000	0.000	0.000	0.000
336	B	377	ARG	1	0.936	0.971	58.152	-0.010	-0.010	0.000	0.000	0.000	0.000
337	B	378	SER	0	0.053	0.011	54.846	0.000	0.000	0.000	0.000	0.000	0.000
338	B	379	GLY	0	-0.016	-0.020	54.921	0.000	0.000	0.000	0.000	0.000	0.000
339	B	380	SER	0	-0.107	-0.062	55.896	0.001	0.001	0.000	0.000	0.000	0.000
340	B	381	TYR	0	-0.017	0.000	56.576	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	382	VAL	0	0.007	0.006	53.140	0.001	0.001	0.000	0.000	0.000	0.000
342	B	383	ALA	0	0.004	0.010	52.630	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	384	ASP	-1	-0.776	-0.882	52.596	0.001	0.001	0.000	0.000	0.000	0.000
344	B	385	VAL	0	0.010	-0.009	51.238	0.000	0.000	0.000	0.000	0.000	0.000
345	B	386	THR	0	0.016	0.006	51.332	0.000	0.000	0.000	0.000	0.000	0.000
346	B	387	TYR	0	-0.046	-0.047	47.200	0.000	0.000	0.000	0.000	0.000	0.000
347	B	388	SER	0	0.002	0.003	51.849	0.000	0.000	0.000	0.000	0.000	0.000
348	B	389	ASP	-1	-0.830	-0.905	48.745	-0.012	-0.012	0.000	0.000	0.000	0.000
349	B	390	PRO	0	0.026	0.007	47.498	0.001	0.001	0.000	0.000	0.000	0.000
350	B	391	SER	0	-0.079	-0.039	44.287	0.000	0.000	0.000	0.000	0.000	0.000
351	B	392	VAL	0	-0.010	0.000	43.944	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	393	HIS	1	0.803	0.905	40.465	0.012	0.012	0.000	0.000	0.000	0.000
353	B	394	GLU	-1	-0.762	-0.881	41.178	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	395	LEU	0	0.004	0.025	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	396	LYS	1	0.816	0.909	43.772	0.004	0.004	0.000	0.000	0.000	0.000
356	B	397	ASN	0	0.017	0.004	47.101	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	398	THR	0	-0.008	-0.013	49.454	0.001	0.001	0.000	0.000	0.000	0.000
358	B	399	ILE	0	0.000	0.002	51.138	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	400	TRP	0	-0.017	0.002	54.392	0.001	0.001	0.000	0.000	0.000	0.000
360	B	401	TYR	0	0.015	-0.004	54.328	0.000	0.000	0.000	0.000	0.000	0.000
361	B	402	MET	0	-0.041	-0.027	59.577	0.000	0.000	0.000	0.000	0.000	0.000
362	B	403	ASN	0	-0.003	0.001	59.382	0.000	0.000	0.000	0.000	0.000	0.000
363	B	404	GLY	0	0.011	0.011	60.385	0.000	0.000	0.000	0.000	0.000	0.000
364	B	405	ARG	1	0.920	0.971	54.428	-0.012	-0.012	0.000	0.000	0.000	0.000
365	B	406	ARG	1	0.956	0.981	51.334	-0.007	-0.007	0.000	0.000	0.000	0.000
366	B	407	GLU	-1	-0.789	-0.875	48.018	0.011	0.011	0.000	0.000	0.000	0.000
367	B	408	GLN	0	-0.040	-0.028	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	409	LEU	0	0.015	0.029	44.429	0.001	0.001	0.000	0.000	0.000	0.000
369	B	410	LYS	1	0.829	0.913	39.931	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	411	ILE	0	-0.027	-0.014	41.993	0.001	0.001	0.000	0.000	0.000	0.000
371	B	412	GLU	-1	-0.838	-0.923	37.873	-0.003	-0.003	0.000	0.000	0.000	0.000
372	B	413	GLN	0	0.054	0.041	39.086	0.000	0.000	0.000	0.000	0.000	0.000
373	B	414	SER	0	0.009	0.003	35.414	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	415	LYS	1	0.969	0.947	35.712	0.013	0.013	0.000	0.000	0.000	0.000
375	B	416	ALA	0	-0.027	-0.010	35.546	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	417	VAL	0	-0.028	0.004	37.612	0.000	0.000	0.000	0.000	0.000	0.000
377	B	418	ASP	-1	-0.860	-0.938	40.468	-0.011	-0.011	0.000	0.000	0.000	0.000
378	B	419	THR	0	-0.029	-0.028	44.007	0.000	0.000	0.000	0.000	0.000	0.000
379	B	420	GLY	0	0.046	0.022	46.529	0.001	0.001	0.000	0.000	0.000	0.000
380	B	421	GLY	0	-0.014	-0.008	47.492	0.000	0.000	0.000	0.000	0.000	0.000
381	B	422	ARG	1	0.781	0.881	48.544	0.001	0.001	0.000	0.000	0.000	0.000
382	B	423	TYR	0	-0.030	-0.011	43.752	0.000	0.000	0.000	0.000	0.000	0.000
383	B	424	VAL	0	0.026	0.006	47.844	0.000	0.000	0.000	0.000	0.000	0.000
384	B	425	PHE	0	-0.021	-0.014	47.765	0.001	0.001	0.000	0.000	0.000	0.000
385	B	426	GLN	0	0.032	0.030	48.568	0.000	0.000	0.000	0.000	0.000	0.000
386	B	427	LEU	0	-0.001	0.001	50.444	0.000	0.000	0.000	0.000	0.000	0.000
387	B	428	ARG	1	0.884	0.951	48.358	-0.014	-0.014	0.000	0.000	0.000	0.000
388	B	429	ASN	0	-0.016	-0.018	50.389	0.000	0.000	0.000	0.000	0.000	0.000
389	B	430	ASP	-1	-0.833	-0.904	47.710	0.018	0.018	0.000	0.000	0.000	0.000
390	B	431	SER	0	-0.031	-0.032	50.421	0.000	0.000	0.000	0.000	0.000	0.000
391	B	432	ASP	-1	-0.867	-0.916	52.283	0.015	0.015	0.000	0.000	0.000	0.000
392	B	433	TRP	0	-0.011	-0.028	51.564	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	434	ALA	0	0.020	0.011	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	435	ASP	-1	-0.878	-0.932	56.009	0.011	0.011	0.000	0.000	0.000	0.000
395	B	436	GLN	0	-0.071	-0.021	57.262	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	437	GLN	0	0.033	0.013	59.775	-0.001	-0.001	0.000	0.000	0.000	0.000
397	B	438	PHE	0	0.016	0.006	56.984	0.000	0.000	0.000	0.000	0.000	0.000
398	B	439	LEU	0	0.012	0.008	60.055	0.000	0.000	0.000	0.000	0.000	0.000
399	B	440	SER	0	-0.020	-0.022	59.076	0.000	0.000	0.000	0.000	0.000	0.000
400	B	441	LEU	0	0.039	0.030	52.981	0.001	0.001	0.000	0.000	0.000	0.000
401	B	442	GLU	-1	-0.912	-0.963	54.696	0.002	0.002	0.000	0.000	0.000	0.000
402	B	443	ILE	0	0.000	-0.017	50.644	0.000	0.000	0.000	0.000	0.000	0.000
403	B	444	GLU	-1	-0.971	-0.985	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	445	ALA	0	-0.047	-0.021	49.288	0.000	0.000	0.000	0.000	0.000	0.000
405	B	446	PRO	0	0.013	-0.011	45.927	0.000	0.000	0.000	0.000	0.000	0.000
406	B	447	GLU	-1	-0.879	-0.929	42.232	-0.004	-0.004	0.000	0.000	0.000	0.000
407	B	448	ASP	-1	-0.928	-0.944	42.316	-0.015	-0.015	0.000	0.000	0.000	0.000
408	B	449	MET	0	-0.121	-0.048	45.481	0.000	0.000	0.000	0.000	0.000	0.000
409	B	450	PRO	0	0.045	0.033	47.583	0.000	0.000	0.000	0.000	0.000	0.000
410	B	451	GLN	0	0.029	0.013	50.238	0.001	0.001	0.000	0.000	0.000	0.000
411	B	452	GLY	0	-0.016	-0.031	53.831	0.000	0.000	0.000	0.000	0.000	0.000
412	B	453	LEU	0	-0.038	-0.004	49.973	0.001	0.001	0.000	0.000	0.000	0.000
413	B	454	GLU	-1	-0.867	-0.951	54.159	-0.005	-0.005	0.000	0.000	0.000	0.000
414	B	455	VAL	0	0.005	-0.005	52.902	0.000	0.000	0.000	0.000	0.000	0.000
415	B	456	GLN	0	-0.030	-0.010	55.304	0.000	0.000	0.000	0.000	0.000	0.000
416	B	457	ALA	0	0.018	0.026	55.726	0.000	0.000	0.000	0.000	0.000	0.000
417	B	458	SER	0	-0.022	-0.034	56.753	0.000	0.000	0.000	0.000	0.000	0.000
418	B	459	ILE	0	0.033	0.033	56.441	0.000	0.000	0.000	0.000	0.000	0.000
419	B	461	GLN	0	0.069	0.040	58.799	0.000	0.000	0.000	0.000	0.000	0.000
420	B	462	ALA	0	-0.004	0.001	56.259	0.000	0.000	0.000	0.000	0.000	0.000
421	B	463	ALA	0	-0.012	-0.008	57.681	0.000	0.000	0.000	0.000	0.000	0.000
422	B	464	NME	0	0.038	0.029	55.036	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:41:ACE )