FMO DATABASE

FMODB ID: 3NY2L

Calculation Name: 4KP2-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q58409

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	420
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7493004.550932
FMO2-HF: Nuclear repulsion	7329131.083414
FMO2-HF: Total energy	-163873.467518
FMO2-MP2: Total energy	-164341.513866

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:0: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.
8.15	-2.084	16.735	-2.959	-3.537	-0.022

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	THR	0	-0.003	0.003	3.820	1.390	2.156	-0.006	-0.359	-0.400	-0.001
4	A	3	LEU	0	0.058	0.023	6.644	-0.072	-0.072	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.001	-0.011	10.114	0.036	0.036	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.802	-0.907	5.778	-1.786	-1.786	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.898	0.958	6.901	1.323	1.323	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.064	-0.031	10.223	0.139	0.139	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.021	-0.023	13.097	0.070	0.070	0.000	0.000	0.000	0.000
10	A	9	SER	0	0.060	0.030	10.586	0.057	0.057	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.900	0.963	13.207	0.432	0.432	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.837	0.928	15.506	0.262	0.262	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.015	0.008	15.604	0.037	0.037	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.015	0.000	16.859	0.035	0.035	0.000	0.000	0.000	0.000
15	A	14	TYR	0	-0.050	-0.032	14.381	0.013	0.013	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.955	-0.981	9.396	-0.765	-0.765	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.025	-0.003	10.557	0.107	0.107	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.035	-0.025	7.153	-0.234	-0.234	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.025	-0.026	8.292	0.184	0.184	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.097	-0.048	10.317	0.077	0.077	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.804	-0.904	12.099	-0.277	-0.277	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.115	-0.071	14.366	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.028	0.024	15.054	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.892	-0.951	18.491	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.056	-0.030	18.729	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.877	-0.937	21.460	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.085	-0.068	23.366	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.875	-0.933	22.767	-0.187	-0.187	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.056	-0.040	25.966	0.012	0.012	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.031	0.035	27.559	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.017	0.024	30.191	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.028	0.035	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.085	0.049	34.364	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.783	-0.894	37.399	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.026	-0.012	39.386	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.028	-0.038	34.911	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	THR	0	0.026	0.003	37.769	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.016	-0.007	39.091	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.029	-0.020	38.586	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.040	0.024	36.131	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.003	0.004	37.865	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.931	0.943	40.818	0.037	0.037	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.030	0.020	37.954	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.013	0.008	37.127	0.000	0.000	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.846	0.925	39.595	0.040	0.040	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.946	-0.959	41.386	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.082	-0.014	35.306	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.007	0.001	38.139	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.888	-0.940	40.254	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.140	-0.081	40.219	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.009	-0.004	36.840	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	TRP	0	0.070	0.045	29.834	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ASN	0	-0.011	-0.020	32.858	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.028	0.007	34.560	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.908	-0.939	35.013	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.898	0.955	28.984	0.118	0.118	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.021	0.004	31.555	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.009	-0.008	33.013	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.047	-0.012	35.107	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.028	0.006	36.816	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.053	-0.030	38.608	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.728	-0.869	36.829	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	62	HIS	1	0.811	0.889	35.491	0.052	0.052	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.058	-0.021	40.565	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.044	0.019	43.210	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.028	-0.024	45.859	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.008	-0.010	48.341	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ASN	0	0.084	0.062	46.120	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.003	-0.008	48.761	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.044	0.009	51.114	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.973	0.979	48.592	0.023	0.023	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.038	0.031	46.865	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.015	0.002	47.508	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.940	-0.980	50.079	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	74	MET	0	-0.027	-0.001	43.885	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.003	-0.003	44.986	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.940	0.980	46.445	0.028	0.028	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.043	0.015	45.665	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.025	-0.011	42.679	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.032	-0.019	43.926	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.955	-0.970	46.522	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	81	PHE	0	0.012	0.019	37.735	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.011	0.004	41.523	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.886	0.938	43.429	0.040	0.040	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.908	0.951	44.904	0.047	0.047	0.000	0.000	0.000	0.000
86	A	85	PHE	0	-0.024	-0.005	40.884	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.017	0.028	41.771	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.031	-0.011	38.031	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.990	0.978	40.121	0.060	0.060	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.012	0.031	35.146	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.009	-0.021	37.967	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	HIS	0	0.010	0.004	37.846	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.978	0.978	41.296	0.038	0.038	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.066	0.018	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.010	-0.011	43.805	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.955	-0.983	40.721	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.015	0.012	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.049	-0.029	34.298	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	CYS	0	0.004	0.013	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	HIS	0	-0.012	-0.048	29.717	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.017	0.008	30.772	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.022	0.006	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.014	-0.009	28.698	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.040	0.017	28.869	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.838	-0.926	29.865	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	105	ASN	0	-0.070	-0.038	32.602	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.022	-0.008	30.537	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.027	0.010	24.568	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.017	-0.003	24.804	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.026	-0.001	20.224	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.078	-0.046	17.286	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	111	MET	0	-0.007	0.040	18.816	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.026	0.022	19.351	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.019	-0.023	21.593	0.020	0.020	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.022	0.009	24.161	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.058	0.016	26.312	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.024	0.020	29.073	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.862	-0.941	30.058	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.023	-0.009	28.488	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	HIS	1	0.798	0.885	27.072	0.057	0.057	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.058	0.021	25.466	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	CYS	0	-0.051	-0.009	21.888	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	THR	0	0.008	0.005	22.340	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	123	HIS	0	-0.067	-0.027	24.042	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.075	0.049	19.792	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.013	-0.013	19.185	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	126	PHE	0	-0.045	-0.021	21.601	0.007	0.007	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.057	0.036	17.511	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.032	-0.009	17.674	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.032	0.021	15.605	0.015	0.015	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.049	0.032	18.386	0.017	0.017	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.031	-0.005	20.322	0.008	0.008	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.015	-0.009	23.010	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.020	-0.014	23.543	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.011	-0.004	28.540	0.006	0.006	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.003	-0.019	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.010	0.001	32.485	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.839	-0.925	28.452	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	138	MET	0	-0.068	-0.024	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.004	0.015	32.182	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	TYR	0	0.056	0.024	28.127	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.004	0.005	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.045	-0.067	30.521	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.015	-0.006	33.800	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.010	0.005	30.426	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.005	-0.002	29.791	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.891	-0.925	25.922	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.072	-0.052	23.050	0.014	0.014	0.000	0.000	0.000	0.000
149	A	148	TRP	0	0.034	0.034	22.506	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	149	ILE	0	-0.052	-0.020	18.116	0.015	0.015	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.903	0.941	15.899	0.108	0.108	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.008	0.022	11.114	0.021	0.021	0.000	0.000	0.000	0.000
153	A	152	PRO	0	-0.025	0.005	13.299	0.034	0.034	0.000	0.000	0.000	0.000
154	A	153	LYS	1	1.004	0.998	10.852	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	154	THR	0	0.019	0.012	9.097	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.027	-0.005	10.430	0.072	0.072	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.808	0.900	10.170	0.048	0.048	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.032	-0.029	12.223	0.041	0.041	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.786	-0.872	13.333	0.015	0.015	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.005	-0.029	16.306	0.009	0.009	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.015	-0.015	18.942	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.039	0.009	21.681	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.851	0.897	24.996	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	163	ASN	0	0.043	0.014	28.500	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.967	-0.964	31.102	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.033	-0.014	33.746	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.022	0.006	30.196	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.019	-0.062	31.536	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.069	0.012	27.199	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.828	0.933	27.578	0.030	0.030	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.732	-0.835	29.619	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	171	ILE	0	0.039	0.027	24.229	0.003	0.003	0.000	0.000	0.000	0.000
173	A	172	VAL	0	-0.015	-0.006	23.828	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.038	-0.024	25.604	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.930	0.959	25.797	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.026	0.012	20.714	0.006	0.006	0.000	0.000	0.000	0.000
177	A	176	CYS	0	-0.069	-0.055	22.952	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.733	0.886	25.141	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.807	-0.884	21.791	0.043	0.043	0.000	0.000	0.000	0.000
180	A	179	ILE	0	-0.060	-0.001	18.745	0.007	0.007	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.070	0.032	21.907	0.004	0.004	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.818	0.877	24.200	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.906	0.942	24.532	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.005	0.025	21.723	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	ALA	0	0.053	0.024	18.449	0.006	0.006	0.000	0.000	0.000	0.000
186	A	185	THR	0	-0.019	-0.012	19.125	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.094	-0.047	18.724	0.007	0.007	0.000	0.000	0.000	0.000
188	A	187	MET	0	-0.040	-0.002	13.401	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.004	0.007	13.472	0.005	0.005	0.000	0.000	0.000	0.000
190	A	189	ILE	0	-0.004	-0.011	14.206	0.014	0.014	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.771	-0.883	9.937	-0.435	-0.435	0.000	0.000	0.000	0.000
192	A	191	TYR	0	0.001	-0.009	13.958	0.041	0.041	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.015	-0.005	14.842	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.073	0.056	15.866	0.021	0.021	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.831	-0.910	17.788	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.002	0.009	21.069	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	196	VAL	0	0.022	0.004	18.790	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.912	0.955	18.214	0.100	0.100	0.000	0.000	0.000	0.000
199	A	198	ASN	0	-0.049	-0.037	21.041	0.004	0.004	0.000	0.000	0.000	0.000
200	A	199	MET	0	-0.066	0.002	23.747	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	ASP	-1	-0.804	-0.902	25.317	-0.059	-0.059	0.000	0.000	0.000	0.000
202	A	201	MET	0	0.009	-0.018	24.083	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.856	-0.917	27.025	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.002	-0.001	27.099	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.859	0.887	21.247	0.105	0.105	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.013	0.000	23.526	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.050	-0.027	26.044	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.006	-0.007	21.000	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	CYS	0	-0.027	0.027	20.742	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	ASN	0	0.000	0.015	22.403	0.005	0.005	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.042	-0.034	25.255	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.072	0.037	20.675	0.006	0.006	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.008	0.007	22.525	0.006	0.006	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.882	-0.937	24.640	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	214	MET	0	-0.008	0.016	21.059	0.011	0.011	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.025	-0.014	22.690	0.005	0.005	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.000	0.013	19.674	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.890	0.935	18.274	0.114	0.114	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.014	-0.056	16.973	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.022	0.024	17.821	0.005	0.005	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.048	-0.026	13.957	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	ILE	0	0.009	-0.015	15.954	0.010	0.010	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.867	-0.935	12.783	-0.300	-0.300	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.010	0.019	15.932	0.034	0.034	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.836	-0.921	18.389	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.768	-0.910	20.837	-0.116	-0.116	0.000	0.000	0.000	0.000
227	A	226	ILE	0	0.021	0.044	24.123	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.004	-0.021	22.379	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.006	-0.014	21.132	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.869	-0.939	26.521	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	230	TYR	0	-0.059	-0.029	28.001	0.008	0.008	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.046	-0.037	25.702	0.003	0.003	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.914	0.978	30.013	0.072	0.072	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.862	0.924	32.843	0.061	0.061	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.899	-0.938	32.512	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	235	ARG	1	0.805	0.886	27.868	0.109	0.109	0.000	0.000	0.000	0.000
237	A	236	GLY	0	-0.004	0.018	34.772	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	LEU	0	0.007	-0.011	33.995	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	238	SER	0	0.065	0.025	33.515	0.004	0.004	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.916	-0.951	32.098	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.956	-0.967	31.149	-0.082	-0.082	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.882	-0.958	30.321	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	242	ILE	0	0.000	-0.012	26.905	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.003	0.003	26.160	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.881	0.936	25.566	0.086	0.086	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.004	0.005	23.929	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	246	LYS	1	0.811	0.903	21.694	0.118	0.118	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.882	0.959	20.631	0.144	0.144	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.855	-0.931	19.044	-0.259	-0.259	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.886	0.964	16.975	0.165	0.165	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.005	0.005	12.039	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.055	-0.021	12.708	0.057	0.057	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.020	-0.014	7.078	-0.181	-0.181	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.012	0.004	7.321	0.206	0.206	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.896	0.934	6.633	-0.187	-0.187	0.000	0.000	0.000	0.000
256	A	255	ASP	-1	-0.881	-0.932	6.129	0.657	0.657	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.967	-0.989	3.598	0.292	0.712	0.022	-0.180	-0.261	0.000
258	A	257	ALA	0	-0.101	-0.002	2.323	6.794	-4.171	15.436	-2.414	-2.056	-0.020
259	A	258	ASN	0	0.008	0.009	2.183	0.454	0.001	1.281	0.016	-0.843	-0.001
260	A	259	TYR	0	-0.023	-0.015	4.021	-0.637	-0.639	0.002	-0.022	0.023	0.000
261	A	260	TYR	0	-0.052	-0.023	7.450	0.099	0.099	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.898	0.935	10.542	-0.190	-0.190	0.000	0.000	0.000	0.000
263	A	262	GLU	-1	-0.834	-0.910	8.745	0.381	0.381	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.019	-0.011	12.837	0.013	0.013	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.898	-0.953	16.251	0.082	0.082	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.080	-0.041	18.439	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.879	-0.924	21.910	0.034	0.034	0.000	0.000	0.000	0.000
268	A	267	ILE	0	-0.008	-0.023	24.917	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.027	-0.032	27.225	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	269	ASP	-1	-0.895	-0.926	29.597	0.020	0.020	0.000	0.000	0.000	0.000
271	A	270	MET	0	-0.064	-0.015	28.683	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	GLU	-1	-0.862	-0.939	31.697	0.007	0.007	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.776	-0.862	32.915	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.118	-0.090	30.296	0.003	0.003	0.000	0.000	0.000	0.000
275	A	274	VAL	0	0.029	0.003	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	ALA	0	-0.055	-0.035	33.117	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.027	-0.004	34.836	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	PRO	0	-0.035	0.019	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	HIS	0	-0.008	-0.014	37.436	0.001	0.001	0.000	0.000	0.000	0.000
280	A	279	HIS	0	0.007	-0.028	32.251	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	280	PRO	0	0.042	0.030	29.458	0.002	0.002	0.000	0.000	0.000	0.000
282	A	281	ASP	-1	-0.827	-0.915	28.268	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	ASN	0	0.026	0.033	29.744	0.006	0.006	0.000	0.000	0.000	0.000
284	A	283	VAL	0	-0.025	0.013	30.650	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	284	LYS	1	0.946	1.002	32.900	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.065	0.036	34.432	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	ILE	0	0.005	-0.004	35.901	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	SER	0	-0.010	-0.005	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.898	-0.949	38.796	0.012	0.012	0.000	0.000	0.000	0.000
290	A	289	VAL	0	-0.103	-0.061	39.443	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.884	-0.930	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	GLY	0	-0.029	-0.018	44.316	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.093	-0.055	44.201	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.890	-0.943	46.616	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	294	ILE	0	-0.082	-0.034	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	ASN	0	0.072	0.037	47.792	0.000	0.000	0.000	0.000	0.000	0.000
297	A	296	GLN	0	-0.019	-0.024	45.332	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.016	0.025	43.067	0.000	0.000	0.000	0.000	0.000	0.000
299	A	298	PHE	0	-0.043	-0.020	38.730	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	299	ILE	0	-0.005	-0.018	39.597	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	GLY	0	0.063	0.019	38.263	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	SER	0	0.010	0.011	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	302	CYS	0	-0.016	-0.015	30.528	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	303	THR	0	-0.066	-0.044	30.453	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	304	ASN	0	0.023	-0.019	31.494	0.001	0.001	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.060	0.037	34.279	0.003	0.003	0.000	0.000	0.000	0.000
307	A	306	ARG	1	0.839	0.933	30.693	0.057	0.057	0.000	0.000	0.000	0.000
308	A	307	LEU	0	0.039	0.003	35.978	0.003	0.003	0.000	0.000	0.000	0.000
309	A	308	SER	0	-0.027	-0.007	33.504	0.004	0.004	0.000	0.000	0.000	0.000
310	A	309	ASP	-1	-0.779	-0.881	34.277	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	310	LEU	0	-0.007	-0.003	37.044	0.003	0.003	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.915	0.940	38.796	0.033	0.033	0.000	0.000	0.000	0.000
313	A	312	GLU	-1	-0.884	-0.940	37.688	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	313	ALA	0	0.006	-0.008	40.262	0.002	0.002	0.000	0.000	0.000	0.000
315	A	314	ALA	0	0.005	-0.008	42.253	0.002	0.002	0.000	0.000	0.000	0.000
316	A	315	LYS	1	0.909	0.958	41.439	0.016	0.016	0.000	0.000	0.000	0.000
317	A	316	TYR	0	-0.032	-0.018	41.144	0.001	0.001	0.000	0.000	0.000	0.000
318	A	317	LEU	0	0.014	0.012	46.003	0.001	0.001	0.000	0.000	0.000	0.000
319	A	318	LYS	1	0.920	0.972	46.962	0.016	0.016	0.000	0.000	0.000	0.000
320	A	319	GLY	0	-0.058	-0.019	50.156	0.001	0.001	0.000	0.000	0.000	0.000
321	A	320	ARG	1	0.898	0.952	51.366	0.009	0.009	0.000	0.000	0.000	0.000
322	A	321	GLU	-1	-0.900	-0.952	53.447	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	322	VAL	0	-0.076	-0.042	50.115	0.000	0.000	0.000	0.000	0.000	0.000
324	A	323	HIS	0	0.008	0.010	51.951	0.000	0.000	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.906	0.939	53.788	0.006	0.006	0.000	0.000	0.000	0.000
326	A	325	ASP	-1	-0.904	-0.944	54.667	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	326	VAL	0	-0.028	-0.002	48.647	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	LYS	1	0.915	0.980	50.027	0.013	0.013	0.000	0.000	0.000	0.000
329	A	328	LEU	0	0.034	0.009	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	329	ILE	0	-0.021	0.001	45.230	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	330	VAL	0	0.004	0.001	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	331	ILE	0	-0.045	-0.017	41.546	0.000	0.000	0.000	0.000	0.000	0.000
333	A	332	PRO	0	0.009	0.022	40.624	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.033	0.004	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	334	SER	0	-0.019	-0.023	37.217	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	335	LYS	1	1.038	1.030	39.210	0.044	0.044	0.000	0.000	0.000	0.000
337	A	336	LYS	1	0.900	0.961	36.553	0.062	0.062	0.000	0.000	0.000	0.000
338	A	337	VAL	0	0.014	0.003	37.131	0.002	0.002	0.000	0.000	0.000	0.000
339	A	338	PHE	0	-0.012	-0.005	40.207	0.003	0.003	0.000	0.000	0.000	0.000
340	A	339	LEU	0	0.020	0.002	43.667	0.002	0.002	0.000	0.000	0.000	0.000
341	A	340	GLN	0	-0.026	-0.018	38.958	0.000	0.000	0.000	0.000	0.000	0.000
342	A	341	ALA	0	0.057	0.038	42.739	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	LEU	0	-0.023	-0.014	44.546	0.002	0.002	0.000	0.000	0.000	0.000
344	A	343	LYS	1	0.904	0.956	47.227	0.030	0.030	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.872	-0.920	43.354	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	345	GLY	0	0.003	0.008	47.435	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ILE	0	-0.027	-0.025	43.123	0.001	0.001	0.000	0.000	0.000	0.000
348	A	347	ILE	0	0.010	-0.002	45.587	0.001	0.001	0.000	0.000	0.000	0.000
349	A	348	ASP	-1	-0.879	-0.939	48.573	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	349	ILE	0	-0.044	-0.023	48.096	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	PHE	0	0.009	0.009	43.539	0.001	0.001	0.000	0.000	0.000	0.000
352	A	351	VAL	0	0.005	-0.001	49.539	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	LYS	1	0.878	0.938	52.793	0.016	0.016	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.029	0.033	51.021	0.001	0.001	0.000	0.000	0.000	0.000
355	A	354	GLY	0	0.033	0.024	53.143	0.001	0.001	0.000	0.000	0.000	0.000
356	A	355	ALA	0	-0.071	-0.035	48.470	0.000	0.000	0.000	0.000	0.000	0.000
357	A	356	MET	0	-0.037	-0.033	49.631	0.000	0.000	0.000	0.000	0.000	0.000
358	A	357	ILE	0	-0.016	-0.006	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	358	CYS	0	-0.017	-0.009	46.182	0.001	0.001	0.000	0.000	0.000	0.000
360	A	359	THR	0	-0.011	-0.019	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	360	PRO	0	-0.034	-0.008	41.736	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	GLY	0	0.037	0.022	39.968	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	362	CYS	0	-0.081	-0.024	37.231	0.000	0.000	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.003	0.012	39.318	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	PRO	0	0.028	0.021	41.985	0.000	0.000	0.000	0.000	0.000	0.000
366	A	365	CYS	0	-0.018	-0.041	37.734	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	366	LEU	0	-0.040	-0.034	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	367	GLY	0	0.071	0.056	39.994	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	ALA	0	-0.036	-0.015	41.901	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	HIS	0	-0.043	-0.032	43.893	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	370	GLN	0	0.046	0.042	44.780	0.001	0.001	0.000	0.000	0.000	0.000
372	A	371	GLY	0	0.046	0.012	45.923	0.001	0.001	0.000	0.000	0.000	0.000
373	A	372	VAL	0	-0.068	-0.041	46.611	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	LEU	0	-0.003	0.001	44.247	0.001	0.001	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.024	0.001	48.332	0.000	0.000	0.000	0.000	0.000	0.000
376	A	375	GLU	-1	-0.903	-0.975	49.827	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	376	GLY	0	-0.003	-0.003	49.848	0.000	0.000	0.000	0.000	0.000	0.000
378	A	377	GLU	-1	-0.875	-0.923	48.975	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	378	ILE	0	0.009	-0.011	44.493	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	379	CYS	0	-0.094	-0.032	42.967	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	380	LEU	0	0.028	0.023	39.455	0.000	0.000	0.000	0.000	0.000	0.000
382	A	381	SER	0	0.054	-0.002	38.195	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	382	THR	0	0.043	0.034	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	383	THR	0	-0.052	0.003	34.586	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	384	ASN	0	0.034	-0.027	30.029	0.005	0.005	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.888	0.965	31.679	0.042	0.042	0.000	0.000	0.000	0.000
387	A	386	ASN	0	0.035	-0.020	34.062	0.000	0.000	0.000	0.000	0.000	0.000
388	A	387	PHE	0	-0.049	-0.020	31.297	0.001	0.001	0.000	0.000	0.000	0.000
389	A	388	LYS	1	1.011	1.004	37.124	0.005	0.005	0.000	0.000	0.000	0.000
390	A	389	GLY	0	0.051	0.036	40.664	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	390	ARG	1	0.837	0.946	35.183	0.025	0.025	0.000	0.000	0.000	0.000
392	A	391	MET	0	0.023	-0.007	39.738	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	392	GLY	0	0.052	0.038	43.282	0.000	0.000	0.000	0.000	0.000	0.000
394	A	393	HIS	0	0.057	0.059	46.206	0.000	0.000	0.000	0.000	0.000	0.000
395	A	394	ILE	0	-0.004	0.031	43.686	0.000	0.000	0.000	0.000	0.000	0.000
396	A	395	ASN	0	-0.068	-0.041	45.576	0.001	0.001	0.000	0.000	0.000	0.000
397	A	396	SER	0	-0.055	-0.043	45.560	0.000	0.000	0.000	0.000	0.000	0.000
398	A	397	TYR	0	-0.039	-0.028	43.174	0.001	0.001	0.000	0.000	0.000	0.000
399	A	398	ILE	0	-0.024	-0.015	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	TYR	0	0.067	0.026	38.624	0.002	0.002	0.000	0.000	0.000	0.000
401	A	400	LEU	0	-0.079	-0.022	32.951	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	401	ALA	0	0.090	0.044	35.264	0.003	0.003	0.000	0.000	0.000	0.000
403	A	402	SER	0	0.049	0.029	34.434	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	403	PRO	0	0.026	-0.005	35.294	0.002	0.002	0.000	0.000	0.000	0.000
405	A	404	LYS	1	0.892	0.962	37.794	0.010	0.010	0.000	0.000	0.000	0.000
406	A	405	ILE	0	0.050	0.024	36.725	0.001	0.001	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.022	-0.008	39.846	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ALA	0	0.027	0.009	41.561	0.001	0.001	0.000	0.000	0.000	0.000
409	A	408	ILE	0	0.000	-0.002	42.487	0.001	0.001	0.000	0.000	0.000	0.000
410	A	409	SER	0	0.004	-0.018	43.122	0.002	0.002	0.000	0.000	0.000	0.000
411	A	410	ALA	0	-0.012	0.004	45.731	0.001	0.001	0.000	0.000	0.000	0.000
412	A	411	VAL	0	-0.019	0.004	47.673	0.000	0.000	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.835	0.911	48.543	0.004	0.004	0.000	0.000	0.000	0.000
414	A	413	GLY	0	0.044	0.026	49.685	0.001	0.001	0.000	0.000	0.000	0.000
415	A	414	TYR	0	-0.021	-0.007	47.458	0.000	0.000	0.000	0.000	0.000	0.000
416	A	415	ILE	0	-0.004	-0.004	41.449	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	416	THR	0	-0.002	-0.002	44.067	0.002	0.002	0.000	0.000	0.000	0.000
418	A	417	ASN	0	-0.008	-0.034	39.347	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	418	LYS	1	0.930	0.982	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	419	NME	0	-0.021	-0.003	45.873	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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