FMO DATABASE

FMODB ID: 3N2ML

Calculation Name: 4N7R-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N7R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LU39

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	411
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6408575.237633
FMO2-HF: Nuclear repulsion	6248736.126202
FMO2-HF: Total energy	-159839.111431
FMO2-MP2: Total energy	-160295.558444

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:93:ACE )

Summations of interaction energy for fragment #1(A:93: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.
-0.169	2.797	1.237	-2.369	-1.833	-0.022

Interaction energy analysis for fragmet #1(A:93:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.038

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	95	SER	0	0.040	0.041	3.837	0.284	1.333	-0.006	-0.517	-0.526	-0.001
4	A	96	SER	0	-0.034	-0.017	4.993	0.360	0.397	0.000	-0.004	-0.032	0.000
5	A	97	ILE	0	0.042	0.026	7.394	0.000	0.000	0.000	0.000	0.000	0.000
6	A	98	VAL	0	-0.034	-0.018	9.868	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	99	VAL	0	0.009	0.027	13.080	0.009	0.009	0.000	0.000	0.000	0.000
8	A	100	ILE	0	0.000	-0.013	16.547	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	101	GLY	0	0.029	0.010	19.432	0.004	0.004	0.000	0.000	0.000	0.000
10	A	102	LEU	0	-0.029	0.000	22.920	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	103	SER	0	0.042	0.011	25.975	0.005	0.005	0.000	0.000	0.000	0.000
12	A	104	ILE	0	0.037	0.018	27.826	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	105	HIS	1	0.804	0.867	27.372	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	106	THR	0	0.009	0.022	26.209	0.000	0.000	0.000	0.000	0.000	0.000
15	A	107	ALA	0	0.013	0.009	29.609	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	108	PRO	0	0.061	0.060	31.723	0.003	0.003	0.000	0.000	0.000	0.000
17	A	109	VAL	0	0.053	0.018	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	110	GLU	-1	-0.882	-0.951	36.050	0.002	0.002	0.000	0.000	0.000	0.000
19	A	111	MET	0	-0.103	-0.030	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	112	ARG	1	0.775	0.845	30.038	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	113	GLU	-1	-0.780	-0.881	31.939	0.004	0.004	0.000	0.000	0.000	0.000
22	A	114	LYS	1	0.948	0.983	33.742	0.008	0.008	0.000	0.000	0.000	0.000
23	A	115	LEU	0	-0.030	-0.021	27.344	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	116	ALA	0	-0.019	0.011	29.145	0.002	0.002	0.000	0.000	0.000	0.000
25	A	117	ILE	0	0.015	0.004	26.457	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	118	PRO	0	0.065	0.037	29.706	0.005	0.005	0.000	0.000	0.000	0.000
27	A	119	GLU	-1	-0.861	-0.962	29.734	0.029	0.029	0.000	0.000	0.000	0.000
28	A	120	ALA	0	-0.022	-0.011	29.860	0.000	0.000	0.000	0.000	0.000	0.000
29	A	121	GLU	-1	-0.884	-0.940	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	122	TRP	0	-0.058	-0.023	25.485	0.001	0.001	0.000	0.000	0.000	0.000
31	A	123	PRO	0	0.025	0.000	24.990	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	124	ARG	1	0.899	0.959	25.158	0.005	0.005	0.000	0.000	0.000	0.000
33	A	125	ALA	0	0.031	0.009	24.931	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	126	ILE	0	-0.045	-0.017	19.728	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	127	ALA	0	0.005	0.001	20.953	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	128	GLU	-1	-0.872	-0.933	22.408	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	129	LEU	0	-0.034	-0.014	19.430	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	130	CYS	0	-0.054	-0.008	17.778	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	131	GLY	0	0.007	0.027	18.700	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	132	LEU	0	-0.081	-0.034	18.989	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	133	ASN	0	0.013	0.004	18.137	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	134	HIS	0	-0.127	-0.096	13.900	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	135	ILE	0	-0.063	-0.016	13.392	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	136	GLU	-1	-0.898	-0.947	10.750	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	137	GLU	-1	-0.842	-0.931	11.370	0.144	0.144	0.000	0.000	0.000	0.000
46	A	138	ALA	0	0.001	-0.007	14.411	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	139	ALA	0	-0.008	-0.005	17.265	0.012	0.012	0.000	0.000	0.000	0.000
48	A	140	VAL	0	0.027	0.013	19.639	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	141	LEU	0	-0.028	0.005	22.391	0.004	0.004	0.000	0.000	0.000	0.000
50	A	142	SER	0	0.036	0.018	24.003	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	143	THR	0	-0.033	-0.017	27.524	0.002	0.002	0.000	0.000	0.000	0.000
52	A	144	CYS	0	0.078	0.039	30.040	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	145	ASN	0	0.004	0.010	29.925	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	146	ARG	1	0.786	0.893	24.192	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	147	MET	0	0.017	0.043	25.706	0.000	0.000	0.000	0.000	0.000	0.000
56	A	148	GLU	-1	-0.798	-0.899	21.018	0.050	0.050	0.000	0.000	0.000	0.000
57	A	149	ILE	0	0.031	0.011	18.680	0.005	0.005	0.000	0.000	0.000	0.000
58	A	150	TYR	0	-0.016	-0.014	15.370	0.004	0.004	0.000	0.000	0.000	0.000
59	A	151	VAL	0	0.007	-0.005	13.713	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	152	LEU	0	-0.029	-0.002	7.277	0.022	0.022	0.000	0.000	0.000	0.000
61	A	153	ALA	0	0.035	0.006	10.131	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	154	LEU	0	0.023	0.009	8.966	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	155	SER	0	-0.041	-0.016	9.551	-0.118	-0.118	0.000	0.000	0.000	0.000
64	A	156	GLN	0	0.070	0.029	9.940	0.044	0.044	0.000	0.000	0.000	0.000
65	A	157	HIS	0	0.031	0.009	12.461	0.045	0.045	0.000	0.000	0.000	0.000
66	A	158	ARG	1	0.929	0.962	15.452	0.263	0.263	0.000	0.000	0.000	0.000
67	A	159	GLY	0	0.088	0.056	14.844	0.020	0.020	0.000	0.000	0.000	0.000
68	A	160	VAL	0	0.010	0.004	15.540	0.028	0.028	0.000	0.000	0.000	0.000
69	A	161	LYS	1	0.876	0.944	17.778	0.117	0.117	0.000	0.000	0.000	0.000
70	A	162	GLU	-1	-0.752	-0.850	17.961	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	163	VAL	0	0.057	0.024	17.831	0.013	0.013	0.000	0.000	0.000	0.000
72	A	164	THR	0	-0.027	-0.017	20.855	0.014	0.014	0.000	0.000	0.000	0.000
73	A	165	GLU	-1	-0.900	-0.965	23.311	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	166	TRP	0	-0.041	-0.034	23.654	0.006	0.006	0.000	0.000	0.000	0.000
75	A	167	MET	0	0.005	-0.001	23.769	0.005	0.005	0.000	0.000	0.000	0.000
76	A	168	SER	0	-0.073	-0.054	26.506	0.004	0.004	0.000	0.000	0.000	0.000
77	A	169	LYS	1	0.917	0.963	27.925	0.041	0.041	0.000	0.000	0.000	0.000
78	A	170	THR	0	-0.079	-0.040	28.113	0.004	0.004	0.000	0.000	0.000	0.000
79	A	171	SER	0	-0.001	-0.004	30.194	0.003	0.003	0.000	0.000	0.000	0.000
80	A	172	GLY	0	0.014	0.008	32.183	0.002	0.002	0.000	0.000	0.000	0.000
81	A	173	ILE	0	-0.075	-0.025	31.392	0.000	0.000	0.000	0.000	0.000	0.000
82	A	174	PRO	0	0.077	0.075	31.657	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	175	VAL	0	0.079	0.020	26.799	0.001	0.001	0.000	0.000	0.000	0.000
84	A	176	SER	0	-0.009	-0.005	28.454	0.000	0.000	0.000	0.000	0.000	0.000
85	A	177	GLU	-1	-0.846	-0.921	30.385	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	178	ILE	0	0.026	0.004	25.743	0.003	0.003	0.000	0.000	0.000	0.000
87	A	179	CYS	0	-0.098	-0.064	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	180	GLN	0	-0.031	-0.006	26.842	0.004	0.004	0.000	0.000	0.000	0.000
89	A	181	HIS	1	0.834	0.904	28.546	0.010	0.010	0.000	0.000	0.000	0.000
90	A	182	ARG	1	0.906	0.969	21.309	0.052	0.052	0.000	0.000	0.000	0.000
91	A	183	PHE	0	-0.026	0.002	20.301	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	184	LEU	0	-0.004	-0.028	17.334	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	185	LEU	0	0.015	0.027	15.690	0.002	0.002	0.000	0.000	0.000	0.000
94	A	186	TYR	0	0.025	-0.003	10.636	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	187	ASN	0	0.009	-0.021	6.936	0.150	0.150	0.000	0.000	0.000	0.000
96	A	188	LYS	1	1.026	1.020	9.566	-0.318	-0.318	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.884	-0.927	11.313	0.091	0.091	0.000	0.000	0.000	0.000
98	A	190	ALA	0	-0.030	-0.016	12.775	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	191	THR	0	-0.038	-0.022	11.418	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	192	GLN	0	0.025	0.024	14.388	0.004	0.004	0.000	0.000	0.000	0.000
101	A	193	HIS	0	-0.028	-0.037	16.962	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	194	ILE	0	-0.011	-0.007	16.756	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	195	PHE	0	-0.003	-0.006	15.743	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	196	GLU	-1	-0.852	-0.934	20.132	0.083	0.083	0.000	0.000	0.000	0.000
105	A	197	VAL	0	-0.055	-0.027	22.170	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	198	SER	0	-0.070	-0.046	21.930	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	199	ALA	0	-0.052	-0.021	24.201	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	200	GLY	0	-0.046	-0.010	26.002	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	201	LEU	0	0.031	-0.003	25.080	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	202	ASP	-1	-0.818	-0.870	25.677	0.042	0.042	0.000	0.000	0.000	0.000
111	A	203	SER	0	-0.060	-0.023	27.903	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	204	LEU	0	0.008	-0.005	31.594	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	205	VAL	0	0.037	0.021	31.079	0.001	0.001	0.000	0.000	0.000	0.000
114	A	206	LEU	0	-0.031	-0.024	30.356	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	207	GLY	0	0.043	0.004	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	208	GLU	-1	-0.888	-0.953	34.587	0.049	0.049	0.000	0.000	0.000	0.000
117	A	209	GLY	0	0.028	0.014	32.467	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	210	GLN	0	-0.004	-0.006	31.805	0.003	0.003	0.000	0.000	0.000	0.000
119	A	211	ILE	0	0.144	0.089	25.968	0.000	0.000	0.000	0.000	0.000	0.000
120	A	212	LEU	0	0.036	0.032	26.019	0.003	0.003	0.000	0.000	0.000	0.000
121	A	213	ALA	0	-0.085	-0.060	27.445	0.003	0.003	0.000	0.000	0.000	0.000
122	A	214	GLN	0	-0.007	0.005	27.026	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	215	VAL	0	0.050	0.021	22.087	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	216	LYS	1	0.897	0.942	24.176	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	217	GLN	0	0.017	0.002	26.111	0.004	0.004	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.011	0.019	21.563	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	219	VAL	0	-0.029	-0.021	21.091	0.000	0.000	0.000	0.000	0.000	0.000
128	A	220	LYS	1	0.887	0.947	22.996	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	221	VAL	0	-0.001	-0.001	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	222	GLY	0	0.022	0.003	22.174	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	223	GLN	0	-0.083	-0.045	22.281	0.004	0.004	0.000	0.000	0.000	0.000
132	A	224	GLY	0	-0.019	0.003	23.397	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	225	VAL	0	-0.029	-0.010	21.987	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	226	ASN	0	0.019	-0.001	20.157	0.004	0.004	0.000	0.000	0.000	0.000
135	A	227	GLY	0	0.079	0.026	17.867	0.002	0.002	0.000	0.000	0.000	0.000
136	A	228	PHE	0	-0.016	0.010	16.942	0.009	0.009	0.000	0.000	0.000	0.000
137	A	229	GLY	0	0.042	0.018	14.149	0.009	0.009	0.000	0.000	0.000	0.000
138	A	230	ARG	1	0.947	0.967	11.821	-0.128	-0.128	0.000	0.000	0.000	0.000
139	A	231	ASN	0	-0.030	-0.032	7.614	0.215	0.215	0.000	0.000	0.000	0.000
140	A	232	ILE	0	0.058	0.030	11.017	0.029	0.029	0.000	0.000	0.000	0.000
141	A	233	SER	0	0.001	0.013	14.102	0.004	0.004	0.000	0.000	0.000	0.000
142	A	234	GLY	0	-0.012	-0.020	13.981	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	235	LEU	0	0.013	0.013	12.765	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	236	PHE	0	0.039	0.002	14.852	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	237	LYS	1	0.920	0.965	18.172	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	238	HIS	0	0.030	0.013	15.968	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	239	ALA	0	0.046	0.026	18.451	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	240	ILE	0	-0.070	-0.038	20.037	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	241	THR	0	-0.052	-0.035	21.094	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	242	VAL	0	0.059	0.037	19.705	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	243	GLY	0	0.036	0.012	22.794	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	244	LYS	1	0.845	0.916	25.648	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	245	ARG	1	0.836	0.929	22.781	-0.141	-0.141	0.000	0.000	0.000	0.000
154	A	246	VAL	0	0.046	0.022	25.486	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	247	ARG	1	0.836	0.928	28.110	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	248	THR	0	-0.065	-0.042	30.431	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	249	GLU	-1	-0.865	-0.912	28.236	0.097	0.097	0.000	0.000	0.000	0.000
158	A	250	THR	0	-0.029	-0.031	30.340	0.002	0.002	0.000	0.000	0.000	0.000
159	A	251	ASN	0	-0.011	0.005	32.656	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	252	ILE	0	0.037	0.000	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	253	ALA	0	-0.020	-0.009	33.429	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	254	SER	0	-0.071	-0.013	34.797	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	255	GLY	0	0.035	0.018	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	256	ALA	0	-0.017	-0.006	34.872	0.000	0.000	0.000	0.000	0.000	0.000
165	A	257	VAL	0	0.008	0.010	36.757	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	258	SER	0	-0.028	-0.013	35.809	0.002	0.002	0.000	0.000	0.000	0.000
167	A	259	VAL	0	0.070	0.015	35.209	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	260	SER	0	0.014	-0.004	37.915	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	261	SER	0	0.039	0.009	40.816	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	262	ALA	0	-0.002	0.008	39.875	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	263	ALA	0	0.044	0.021	41.824	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	264	VAL	0	-0.022	-0.010	43.590	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	265	GLU	-1	-0.845	-0.918	44.857	0.022	0.022	0.000	0.000	0.000	0.000
174	A	266	LEU	0	0.021	0.018	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	267	ALA	0	-0.006	-0.010	46.668	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	268	LEU	0	-0.029	-0.032	49.428	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	269	MET	0	-0.074	-0.024	46.669	0.000	0.000	0.000	0.000	0.000	0.000
178	A	270	LYS	1	0.843	0.920	47.744	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	271	LEU	0	-0.054	0.003	52.240	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	272	PRO	0	0.001	0.000	55.342	0.000	0.000	0.000	0.000	0.000	0.000
181	A	273	GLN	0	0.016	0.013	56.091	0.001	0.001	0.000	0.000	0.000	0.000
182	A	274	SER	0	-0.013	-0.023	58.916	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	275	SER	0	-0.029	-0.004	58.357	0.001	0.001	0.000	0.000	0.000	0.000
184	A	276	ASN	0	-0.026	-0.032	55.804	0.000	0.000	0.000	0.000	0.000	0.000
185	A	277	VAL	0	0.072	0.040	56.702	0.001	0.001	0.000	0.000	0.000	0.000
186	A	278	SER	0	-0.031	-0.007	59.152	0.000	0.000	0.000	0.000	0.000	0.000
187	A	279	ALA	0	-0.002	0.020	56.566	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	280	ARG	1	0.822	0.900	57.600	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	281	MET	0	0.046	0.028	52.731	0.000	0.000	0.000	0.000	0.000	0.000
190	A	282	CYS	0	-0.013	0.003	52.822	0.000	0.000	0.000	0.000	0.000	0.000
191	A	283	VAL	0	-0.006	0.002	46.927	0.000	0.000	0.000	0.000	0.000	0.000
192	A	284	ILE	0	0.051	0.027	47.740	0.000	0.000	0.000	0.000	0.000	0.000
193	A	285	GLY	0	0.019	0.016	44.816	0.000	0.000	0.000	0.000	0.000	0.000
194	A	286	ALA	0	0.005	-0.007	45.359	0.001	0.001	0.000	0.000	0.000	0.000
195	A	287	GLY	0	-0.053	-0.029	41.540	0.001	0.001	0.000	0.000	0.000	0.000
196	A	288	LYS	1	0.929	0.941	34.412	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	289	MET	0	0.045	0.026	36.748	0.001	0.001	0.000	0.000	0.000	0.000
198	A	290	GLY	0	0.143	0.083	40.146	0.000	0.000	0.000	0.000	0.000	0.000
199	A	291	LYS	1	0.851	0.920	42.806	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	292	LEU	0	-0.059	-0.029	38.481	0.001	0.001	0.000	0.000	0.000	0.000
201	A	293	VAL	0	0.022	0.010	42.916	0.000	0.000	0.000	0.000	0.000	0.000
202	A	294	ILE	0	0.031	0.020	45.022	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	295	LYS	1	0.964	0.971	41.715	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	296	HIS	0	-0.051	-0.026	44.703	0.001	0.001	0.000	0.000	0.000	0.000
205	A	297	LEU	0	0.008	0.004	46.769	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	298	MET	0	-0.006	0.013	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	299	ALA	0	-0.056	-0.024	48.039	0.000	0.000	0.000	0.000	0.000	0.000
208	A	300	LYS	1	0.779	0.882	47.231	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	301	GLY	0	0.000	0.011	51.816	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	302	CYS	0	-0.040	-0.003	53.407	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	303	THR	0	0.048	0.011	55.169	0.000	0.000	0.000	0.000	0.000	0.000
212	A	304	LYS	1	0.965	0.992	57.013	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	305	VAL	0	-0.025	-0.008	51.487	0.000	0.000	0.000	0.000	0.000	0.000
214	A	306	VAL	0	0.017	0.012	54.879	0.000	0.000	0.000	0.000	0.000	0.000
215	A	307	VAL	0	-0.017	-0.007	49.570	0.000	0.000	0.000	0.000	0.000	0.000
216	A	308	VAL	0	0.049	0.029	50.726	0.000	0.000	0.000	0.000	0.000	0.000
217	A	309	ASN	0	-0.080	-0.091	46.906	0.001	0.001	0.000	0.000	0.000	0.000
218	A	310	ARG	1	0.995	0.999	44.675	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	311	SER	0	-0.023	-0.008	47.541	0.000	0.000	0.000	0.000	0.000	0.000
220	A	312	GLU	-1	-0.789	-0.882	49.393	0.013	0.013	0.000	0.000	0.000	0.000
221	A	313	GLU	-1	-0.897	-0.957	48.960	0.017	0.017	0.000	0.000	0.000	0.000
222	A	314	ARG	1	0.908	0.958	43.296	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	315	VAL	0	0.020	-0.002	48.188	0.001	0.001	0.000	0.000	0.000	0.000
224	A	316	SER	0	-0.002	-0.006	50.622	0.000	0.000	0.000	0.000	0.000	0.000
225	A	317	ALA	0	0.041	0.031	48.219	0.000	0.000	0.000	0.000	0.000	0.000
226	A	318	ILE	0	-0.063	-0.037	46.241	0.001	0.001	0.000	0.000	0.000	0.000
227	A	319	ARG	1	0.867	0.937	49.251	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	320	GLU	-1	-0.955	-0.974	51.703	0.020	0.020	0.000	0.000	0.000	0.000
229	A	321	GLU	-1	-0.895	-0.932	45.846	0.028	0.028	0.000	0.000	0.000	0.000
230	A	322	MET	0	-0.115	-0.054	46.124	0.001	0.001	0.000	0.000	0.000	0.000
231	A	323	PRO	0	0.070	0.038	51.832	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	324	GLY	0	-0.053	-0.024	54.850	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	325	ILE	0	-0.028	-0.007	52.489	0.000	0.000	0.000	0.000	0.000	0.000
234	A	326	GLU	-1	-0.902	-0.946	55.880	0.012	0.012	0.000	0.000	0.000	0.000
235	A	327	ILE	0	0.002	-0.003	51.480	0.000	0.000	0.000	0.000	0.000	0.000
236	A	328	ILE	0	-0.003	-0.011	55.560	0.000	0.000	0.000	0.000	0.000	0.000
237	A	329	TYR	0	-0.007	-0.014	52.046	0.000	0.000	0.000	0.000	0.000	0.000
238	A	330	ARG	1	0.860	0.918	54.563	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	331	PRO	0	0.073	0.056	53.825	0.001	0.001	0.000	0.000	0.000	0.000
240	A	332	LEU	0	0.006	-0.030	47.992	0.000	0.000	0.000	0.000	0.000	0.000
241	A	333	ASP	-1	-0.936	-0.954	52.489	0.007	0.007	0.000	0.000	0.000	0.000
242	A	334	GLU	-1	-0.791	-0.889	55.476	0.007	0.007	0.000	0.000	0.000	0.000
243	A	335	MET	0	-0.023	-0.002	50.780	0.000	0.000	0.000	0.000	0.000	0.000
244	A	336	LEU	0	0.054	0.022	54.386	0.000	0.000	0.000	0.000	0.000	0.000
245	A	337	ALA	0	0.011	0.018	56.581	0.000	0.000	0.000	0.000	0.000	0.000
246	A	338	CYS	0	-0.039	-0.027	55.303	0.000	0.000	0.000	0.000	0.000	0.000
247	A	339	ALA	0	-0.009	-0.015	54.400	0.000	0.000	0.000	0.000	0.000	0.000
248	A	340	SER	0	-0.021	-0.018	56.046	0.000	0.000	0.000	0.000	0.000	0.000
249	A	341	GLU	-1	-0.982	-0.983	59.555	0.008	0.008	0.000	0.000	0.000	0.000
250	A	342	ALA	0	-0.009	-0.007	55.529	0.001	0.001	0.000	0.000	0.000	0.000
251	A	343	ASP	-1	-0.761	-0.863	56.994	0.008	0.008	0.000	0.000	0.000	0.000
252	A	344	VAL	0	0.028	0.006	50.597	0.000	0.000	0.000	0.000	0.000	0.000
253	A	345	VAL	0	-0.040	-0.009	49.862	0.000	0.000	0.000	0.000	0.000	0.000
254	A	346	PHE	0	0.012	-0.003	45.984	0.000	0.000	0.000	0.000	0.000	0.000
255	A	347	THR	0	-0.005	0.004	44.261	0.000	0.000	0.000	0.000	0.000	0.000
256	A	348	SER	0	-0.066	-0.043	41.648	0.001	0.001	0.000	0.000	0.000	0.000
257	A	349	THR	0	-0.061	-0.031	42.130	0.001	0.001	0.000	0.000	0.000	0.000
258	A	350	ALA	0	0.010	-0.001	38.368	0.000	0.000	0.000	0.000	0.000	0.000
259	A	351	SER	0	-0.052	-0.063	40.061	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	352	GLU	-1	-0.887	-0.941	37.070	0.007	0.007	0.000	0.000	0.000	0.000
261	A	353	THR	0	-0.024	0.006	40.321	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	354	PRO	0	-0.015	0.000	43.348	0.001	0.001	0.000	0.000	0.000	0.000
263	A	355	LEU	0	-0.054	-0.025	45.426	0.000	0.000	0.000	0.000	0.000	0.000
264	A	356	PHE	0	-0.008	0.000	48.159	0.000	0.000	0.000	0.000	0.000	0.000
265	A	357	LEU	0	0.058	0.014	48.466	0.000	0.000	0.000	0.000	0.000	0.000
266	A	358	LYS	1	0.934	0.939	51.393	0.000	0.000	0.000	0.000	0.000	0.000
267	A	359	GLU	-1	-0.911	-0.949	53.847	0.001	0.001	0.000	0.000	0.000	0.000
268	A	360	HIS	0	0.000	0.002	52.779	0.000	0.000	0.000	0.000	0.000	0.000
269	A	361	VAL	0	-0.016	-0.021	52.818	0.000	0.000	0.000	0.000	0.000	0.000
270	A	362	GLU	-1	-0.940	-0.970	56.070	0.001	0.001	0.000	0.000	0.000	0.000
271	A	363	ASN	0	-0.066	-0.030	58.882	0.000	0.000	0.000	0.000	0.000	0.000
272	A	364	LEU	0	-0.034	-0.001	56.463	0.000	0.000	0.000	0.000	0.000	0.000
273	A	365	PRO	0	0.009	0.016	60.871	0.000	0.000	0.000	0.000	0.000	0.000
274	A	366	GLN	0	-0.036	-0.023	61.450	0.000	0.000	0.000	0.000	0.000	0.000
275	A	367	ALA	0	-0.004	0.007	58.866	0.000	0.000	0.000	0.000	0.000	0.000
276	A	368	SER	0	0.016	0.007	61.018	0.000	0.000	0.000	0.000	0.000	0.000
277	A	369	PRO	0	0.076	0.013	62.512	0.000	0.000	0.000	0.000	0.000	0.000
278	A	370	GLU	-1	-0.925	-0.954	63.937	0.007	0.007	0.000	0.000	0.000	0.000
279	A	371	VAL	0	-0.067	-0.025	58.851	0.001	0.001	0.000	0.000	0.000	0.000
280	A	372	GLY	0	-0.008	-0.020	58.991	0.000	0.000	0.000	0.000	0.000	0.000
281	A	373	GLY	0	-0.047	-0.002	60.835	0.000	0.000	0.000	0.000	0.000	0.000
282	A	374	LEU	0	-0.023	-0.008	55.886	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	375	ARG	1	0.819	0.913	54.331	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	376	HIS	0	0.007	0.034	50.951	0.000	0.000	0.000	0.000	0.000	0.000
285	A	377	PHE	0	0.034	0.010	48.719	0.001	0.001	0.000	0.000	0.000	0.000
286	A	378	VAL	0	-0.013	0.000	44.424	0.000	0.000	0.000	0.000	0.000	0.000
287	A	379	ASP	-1	-0.742	-0.879	42.734	0.011	0.011	0.000	0.000	0.000	0.000
288	A	380	ILE	0	-0.056	-0.049	39.531	0.001	0.001	0.000	0.000	0.000	0.000
289	A	381	SER	0	-0.067	-0.034	38.473	0.003	0.003	0.000	0.000	0.000	0.000
290	A	382	VAL	0	-0.051	-0.013	33.691	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	383	PRO	0	0.019	-0.014	35.188	0.002	0.002	0.000	0.000	0.000	0.000
292	A	384	ARG	1	0.831	0.930	37.713	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	385	ASN	0	-0.013	-0.015	40.901	0.000	0.000	0.000	0.000	0.000	0.000
294	A	386	VAL	0	-0.012	0.007	43.918	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	387	GLY	0	0.029	0.013	45.145	0.000	0.000	0.000	0.000	0.000	0.000
296	A	388	SER	0	0.006	-0.021	43.917	0.000	0.000	0.000	0.000	0.000	0.000
297	A	389	CYS	0	-0.002	0.025	46.429	0.000	0.000	0.000	0.000	0.000	0.000
298	A	390	VAL	0	0.043	0.021	49.628	0.000	0.000	0.000	0.000	0.000	0.000
299	A	391	GLY	0	0.005	0.009	49.963	0.000	0.000	0.000	0.000	0.000	0.000
300	A	392	GLU	-1	-0.959	-0.981	51.189	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	393	VAL	0	-0.071	-0.028	53.928	0.000	0.000	0.000	0.000	0.000	0.000
302	A	394	GLU	-1	-0.862	-0.921	55.726	0.004	0.004	0.000	0.000	0.000	0.000
303	A	395	THR	0	-0.013	-0.007	57.615	0.000	0.000	0.000	0.000	0.000	0.000
304	A	396	ALA	0	-0.011	-0.007	53.963	0.001	0.001	0.000	0.000	0.000	0.000
305	A	397	ARG	1	0.880	0.937	51.002	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	398	VAL	0	-0.004	-0.009	45.874	0.000	0.000	0.000	0.000	0.000	0.000
307	A	399	TYR	0	-0.017	-0.041	44.807	0.000	0.000	0.000	0.000	0.000	0.000
308	A	400	ASN	0	0.010	0.000	40.106	0.001	0.001	0.000	0.000	0.000	0.000
309	A	401	VAL	0	0.036	-0.007	35.200	0.001	0.001	0.000	0.000	0.000	0.000
310	A	402	ASP	-1	-0.782	-0.878	36.117	0.012	0.012	0.000	0.000	0.000	0.000
311	A	403	ASP	-1	-0.782	-0.891	37.891	0.011	0.011	0.000	0.000	0.000	0.000
312	A	404	LEU	0	-0.045	-0.012	38.440	0.001	0.001	0.000	0.000	0.000	0.000
313	A	405	LYS	1	0.834	0.916	33.944	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	406	GLU	-1	-0.885	-0.930	38.725	0.012	0.012	0.000	0.000	0.000	0.000
315	A	407	VAL	0	-0.059	-0.029	41.326	0.000	0.000	0.000	0.000	0.000	0.000
316	A	408	VAL	0	-0.008	-0.004	36.788	0.002	0.002	0.000	0.000	0.000	0.000
317	A	409	ALA	0	-0.061	-0.028	39.297	0.002	0.002	0.000	0.000	0.000	0.000
318	A	410	ALA	0	0.054	0.024	39.492	0.000	0.000	0.000	0.000	0.000	0.000
319	A	411	ASN	0	-0.037	-0.020	41.233	0.001	0.001	0.000	0.000	0.000	0.000
320	A	412	LYS	1	0.962	1.000	34.252	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	413	GLU	-1	-0.828	-0.921	39.015	0.042	0.042	0.000	0.000	0.000	0.000
322	A	414	ASP	-1	-0.874	-0.964	35.505	0.046	0.046	0.000	0.000	0.000	0.000
323	A	415	ARG	1	0.859	0.926	34.202	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	416	MET	0	0.042	0.003	31.068	0.002	0.002	0.000	0.000	0.000	0.000
325	A	417	ARG	1	0.990	1.017	31.582	-0.045	-0.045	0.000	0.000	0.000	0.000
326	A	418	LYS	1	0.945	0.967	32.396	-0.043	-0.043	0.000	0.000	0.000	0.000
327	A	419	ALA	0	0.042	0.022	29.432	0.003	0.003	0.000	0.000	0.000	0.000
328	A	420	MET	0	-0.064	-0.028	26.834	0.006	0.006	0.000	0.000	0.000	0.000
329	A	421	GLU	-1	-0.916	-0.963	27.760	0.069	0.069	0.000	0.000	0.000	0.000
330	A	422	ALA	0	0.030	0.028	26.369	0.005	0.005	0.000	0.000	0.000	0.000
331	A	423	GLN	0	-0.001	-0.008	22.015	0.020	0.020	0.000	0.000	0.000	0.000
332	A	424	THR	0	-0.007	0.001	22.891	0.012	0.012	0.000	0.000	0.000	0.000
333	A	425	ILE	0	0.056	0.032	22.638	0.015	0.015	0.000	0.000	0.000	0.000
334	A	426	ILE	0	-0.019	-0.004	19.423	0.017	0.017	0.000	0.000	0.000	0.000
335	A	427	THR	0	-0.072	-0.035	18.492	0.022	0.022	0.000	0.000	0.000	0.000
336	A	428	GLU	-1	-0.912	-0.946	18.040	0.176	0.176	0.000	0.000	0.000	0.000
337	A	429	GLU	-1	-0.818	-0.948	17.541	0.211	0.211	0.000	0.000	0.000	0.000
338	A	430	SER	0	-0.006	0.000	14.501	0.035	0.035	0.000	0.000	0.000	0.000
339	A	431	THR	0	-0.066	-0.025	13.009	0.074	0.074	0.000	0.000	0.000	0.000
340	A	432	GLN	0	-0.039	-0.017	12.935	0.074	0.074	0.000	0.000	0.000	0.000
341	A	433	PHE	0	-0.015	0.010	10.117	0.025	0.025	0.000	0.000	0.000	0.000
342	A	434	GLU	-1	-0.886	-0.981	8.113	0.783	0.783	0.000	0.000	0.000	0.000
343	A	435	ALA	0	0.028	0.035	8.219	0.230	0.230	0.000	0.000	0.000	0.000
344	A	436	TRP	0	-0.024	-0.007	9.918	0.075	0.075	0.000	0.000	0.000	0.000
345	A	437	ARG	1	0.876	0.920	4.726	-1.054	-1.017	0.000	-0.007	-0.030	0.000
346	A	438	ASP	-1	-0.877	-0.926	5.479	2.226	2.226	0.000	0.000	0.000	0.000
347	A	439	SER	0	-0.051	-0.028	6.549	-0.191	-0.191	0.000	0.000	0.000	0.000
348	A	440	LEU	0	-0.064	-0.041	7.206	-0.207	-0.207	0.000	0.000	0.000	0.000
349	A	441	GLU	-1	-0.905	-0.947	2.651	-2.302	-0.459	1.243	-1.841	-1.245	-0.021
350	A	442	THR	0	-0.021	0.001	6.044	-0.292	-0.292	0.000	0.000	0.000	0.000
351	A	443	VAL	0	-0.010	-0.013	9.690	-0.119	-0.119	0.000	0.000	0.000	0.000
352	A	444	PRO	0	0.004	-0.007	8.555	-0.055	-0.055	0.000	0.000	0.000	0.000
353	A	445	THR	0	0.048	0.012	10.649	-0.056	-0.056	0.000	0.000	0.000	0.000
354	A	446	ILE	0	0.005	0.012	12.988	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	447	LYS	1	0.933	0.975	14.640	0.028	0.028	0.000	0.000	0.000	0.000
356	A	448	LYS	1	0.938	0.945	13.554	0.114	0.114	0.000	0.000	0.000	0.000
357	A	449	LEU	0	0.051	0.054	17.125	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	450	ARG	1	0.929	0.955	19.033	-0.059	-0.059	0.000	0.000	0.000	0.000
359	A	451	ALA	0	-0.023	0.004	20.530	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	452	TYR	0	0.008	-0.008	21.378	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	453	ALA	0	0.040	0.010	23.158	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	454	GLU	-1	-0.861	-0.930	24.943	0.012	0.012	0.000	0.000	0.000	0.000
363	A	455	ARG	1	0.941	0.957	24.194	0.026	0.026	0.000	0.000	0.000	0.000
364	A	456	ILE	0	0.007	0.010	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	457	ARG	1	0.869	0.938	29.289	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	458	VAL	0	-0.019	-0.004	30.770	0.000	0.000	0.000	0.000	0.000	0.000
367	A	459	ALA	0	0.024	0.014	31.829	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	460	GLU	-1	-0.916	-0.965	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	461	LEU	0	-0.030	-0.017	35.056	0.001	0.001	0.000	0.000	0.000	0.000
370	A	462	GLU	-1	-0.944	-0.979	36.123	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	463	LYS	1	0.855	0.930	36.692	0.004	0.004	0.000	0.000	0.000	0.000
372	A	464	CYS	0	-0.089	-0.022	39.548	0.001	0.001	0.000	0.000	0.000	0.000
373	A	465	MET	0	-0.082	-0.033	40.892	0.001	0.001	0.000	0.000	0.000	0.000
374	A	466	NME	0	0.034	0.032	42.695	0.000	0.000	0.000	0.000	0.000	0.000
375	A	478	ACE	0	0.026	0.004	41.163	0.000	0.000	0.000	0.000	0.000	0.000
376	A	479	ALA	0	0.036	0.004	41.133	0.000	0.000	0.000	0.000	0.000	0.000
377	A	480	VAL	0	0.065	0.040	40.122	0.002	0.002	0.000	0.000	0.000	0.000
378	A	481	ASP	-1	-0.889	-0.958	36.557	0.012	0.012	0.000	0.000	0.000	0.000
379	A	482	ASP	-1	-0.911	-0.957	35.837	0.024	0.024	0.000	0.000	0.000	0.000
380	A	483	LEU	0	-0.004	0.003	35.864	0.003	0.003	0.000	0.000	0.000	0.000
381	A	484	SER	0	0.001	-0.002	33.306	0.002	0.002	0.000	0.000	0.000	0.000
382	A	485	ARG	1	0.936	0.978	30.570	-0.016	-0.016	0.000	0.000	0.000	0.000
383	A	486	GLY	0	0.052	0.046	31.046	0.004	0.004	0.000	0.000	0.000	0.000
384	A	487	ILE	0	-0.009	-0.012	31.357	0.004	0.004	0.000	0.000	0.000	0.000
385	A	488	VAL	0	0.024	0.009	26.744	0.004	0.004	0.000	0.000	0.000	0.000
386	A	489	ASN	0	-0.069	-0.070	27.013	0.008	0.008	0.000	0.000	0.000	0.000
387	A	490	ARG	1	0.935	0.972	27.358	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	491	PHE	0	-0.027	0.000	25.429	0.004	0.004	0.000	0.000	0.000	0.000
389	A	492	LEU	0	-0.023	-0.027	21.921	0.005	0.005	0.000	0.000	0.000	0.000
390	A	493	HIS	0	-0.005	-0.005	22.708	0.013	0.013	0.000	0.000	0.000	0.000
391	A	494	GLY	0	0.022	0.034	23.274	0.007	0.007	0.000	0.000	0.000	0.000
392	A	495	PRO	0	0.022	-0.016	19.067	0.014	0.014	0.000	0.000	0.000	0.000
393	A	496	MET	0	-0.043	0.000	17.692	0.013	0.013	0.000	0.000	0.000	0.000
394	A	497	GLN	0	0.001	-0.002	17.848	0.010	0.010	0.000	0.000	0.000	0.000
395	A	498	HIS	0	-0.086	-0.022	17.328	0.016	0.016	0.000	0.000	0.000	0.000
396	A	499	NME	0	0.046	0.027	13.337	0.006	0.006	0.000	0.000	0.000	0.000
397	A	511	ACE	0	0.026	0.001	14.386	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	512	THR	0	0.001	-0.010	11.056	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	513	LEU	0	0.091	0.045	6.083	-0.050	-0.050	0.000	0.000	0.000	0.000
400	A	514	GLU	-1	-0.891	-0.949	10.191	0.173	0.173	0.000	0.000	0.000	0.000
401	A	515	ASN	0	0.004	0.010	13.013	-0.043	-0.043	0.000	0.000	0.000	0.000
402	A	516	MET	0	-0.003	0.009	6.627	0.013	0.013	0.000	0.000	0.000	0.000
403	A	517	HIS	0	-0.037	-0.027	7.333	-0.148	-0.148	0.000	0.000	0.000	0.000
404	A	518	ALA	0	-0.036	-0.006	12.218	-0.037	-0.037	0.000	0.000	0.000	0.000
405	A	519	LEU	0	0.043	-0.004	15.165	-0.024	-0.024	0.000	0.000	0.000	0.000
406	A	520	ASN	0	-0.067	-0.033	11.065	-0.022	-0.022	0.000	0.000	0.000	0.000
407	A	521	ARG	1	0.953	0.966	13.749	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	522	MET	0	-0.031	-0.004	17.223	0.001	0.001	0.000	0.000	0.000	0.000
409	A	523	TYR	0	-0.027	-0.010	18.564	0.006	0.006	0.000	0.000	0.000	0.000
410	A	524	GLY	0	-0.007	0.020	18.538	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	525	NME	0	-0.064	-0.028	14.408	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:93:ACE )