FMO DATABASE

FMODB ID: L7NN9

Calculation Name: 1ULZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULZ

Chain ID: A

ChEMBL ID:

UniProt ID: O67483

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8450208.805447
FMO2-HF: Nuclear repulsion	8272557.338614
FMO2-HF: Total energy	-177651.466833
FMO2-MP2: Total energy	-178170.149951

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-15.236	-5.96	7.913	-7.252	-9.936	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : 0.005

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	3	ASN	0	-0.106	-0.065	3.073	0.590	3.250	0.044	-1.196	-1.507	0.002
4	A	4	LYS	1	0.790	0.870	5.936	1.103	1.103	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.011	0.007	7.127	-0.460	-0.460	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	0.005	9.196	0.390	0.390	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.014	-0.016	11.522	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.011	0.010	14.361	0.128	0.128	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.076	-0.061	15.960	0.100	0.100	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.826	0.874	19.218	0.353	0.353	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.011	22.172	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.753	-0.869	23.541	-0.409	-0.409	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.021	0.031	18.473	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.048	0.023	18.658	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.028	-0.011	19.039	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.769	0.867	18.226	0.448	0.448	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.009	0.001	13.805	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.018	0.010	15.505	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.873	0.934	16.984	0.320	0.320	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.010	-0.004	14.793	0.026	0.026	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.015	-0.012	12.554	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.857	0.915	13.473	0.491	0.491	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.872	-0.915	16.142	-0.290	-0.290	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.055	-0.031	10.285	0.056	0.056	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.032	-0.008	12.250	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.045	-0.011	7.969	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.005	0.005	10.576	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.044	-0.063	11.132	-0.208	-0.208	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.030	0.017	11.926	0.126	0.126	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.005	-0.004	14.284	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.001	0.008	16.638	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.020	0.005	19.297	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.052	0.027	23.093	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.879	-0.955	26.323	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.026	0.019	29.279	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.832	-0.881	25.982	-0.334	-0.334	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.007	-0.013	26.960	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.057	-0.024	27.928	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.039	0.026	25.950	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.931	0.962	25.539	0.241	0.241	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.068	0.023	20.067	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.017	0.012	21.175	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.815	0.910	22.717	0.226	0.226	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.045	-0.018	21.569	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.018	0.026	17.107	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.832	-0.884	15.542	-0.424	-0.424	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.792	-0.851	14.023	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.002	-0.013	17.352	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.059	-0.044	15.723	0.069	0.069	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.004	0.014	20.431	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.010	-0.007	18.719	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.021	0.017	22.999	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.051	-0.026	25.177	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.835	-0.917	27.938	-0.248	-0.248	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.006	0.004	27.475	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.040	0.025	26.357	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.742	-0.847	24.656	-0.357	-0.357	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.053	-0.048	22.417	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.051	-0.043	20.301	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.010	0.008	20.554	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.068	-0.027	20.871	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.850	0.904	16.918	0.429	0.429	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.016	0.004	15.055	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.841	0.905	16.455	0.327	0.327	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.004	0.004	13.936	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.029	0.015	11.012	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.016	-0.009	12.313	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.034	0.027	14.140	0.039	0.039	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.000	-0.002	9.405	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	-0.006	8.208	0.060	0.060	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-1.000	-0.988	10.770	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.014	-0.008	11.595	0.079	0.079	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.010	0.010	8.804	0.044	0.044	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.055	-0.035	7.693	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.712	-0.839	2.317	-8.944	-6.854	1.788	-1.517	-2.362	-0.018
76	A	76	ALA	0	0.018	0.008	3.668	-2.746	-2.385	0.012	-0.160	-0.213	-0.001
77	A	77	ILE	0	0.016	0.010	5.875	1.081	1.081	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.005	0.001	9.639	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.036	0.028	11.984	0.171	0.171	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.009	0.007	15.029	0.139	0.139	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.029	-0.060	17.234	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.019	0.019	20.122	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.010	-0.024	20.305	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.012	0.015	17.269	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.030	-0.011	16.069	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.762	-0.877	16.555	-0.486	-0.486	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.004	0.003	18.076	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.060	0.016	16.648	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.840	-0.911	16.197	-0.471	-0.471	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.054	0.019	13.896	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.038	0.031	12.136	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.776	0.869	11.316	0.317	0.317	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.009	-0.007	11.590	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.065	-0.020	8.742	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.791	-0.864	7.199	-1.044	-1.044	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.851	-0.916	7.274	-0.534	-0.534	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.039	-0.008	8.489	0.166	0.166	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.025	-0.008	4.511	0.230	0.322	-0.001	-0.010	-0.082	0.000
99	A	99	ILE	0	-0.039	-0.017	3.007	-2.715	-1.478	0.128	-0.602	-0.763	-0.006
100	A	100	THR	0	-0.035	-0.050	2.013	-1.992	-1.199	4.887	-2.500	-3.180	-0.015
101	A	101	PHE	0	0.014	0.006	4.484	0.718	0.858	-0.001	-0.047	-0.091	0.000
102	A	102	ILE	0	-0.050	-0.032	6.862	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.027	-0.018	8.750	0.369	0.369	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.014	0.007	9.994	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.014	-0.024	10.855	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.035	-0.016	12.191	0.170	0.170	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.928	0.967	14.674	0.373	0.373	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.018	0.017	16.225	0.048	0.048	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.016	-0.003	14.112	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.884	-0.931	18.298	-0.247	-0.247	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	-0.015	20.877	0.032	0.032	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.012	-0.016	20.926	0.036	0.036	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.020	0.025	22.542	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.798	-0.891	23.873	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.867	0.949	24.486	0.327	0.327	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.038	-0.002	28.922	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.791	0.869	24.526	0.233	0.233	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.001	-0.028	25.647	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.879	0.948	27.193	0.185	0.185	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.788	-0.889	30.318	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.031	-0.001	25.434	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.001	0.002	24.335	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.817	0.904	28.675	0.111	0.111	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.794	0.885	30.776	0.120	0.120	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.048	0.048	27.009	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.011	-0.001	29.047	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.016	-0.011	27.718	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.008	0.014	31.155	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.038	0.009	32.643	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.016	-0.001	35.120	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.012	0.021	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.077	0.005	40.917	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.034	-0.011	43.062	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.873	-0.918	40.206	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.005	-0.012	42.576	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.067	-0.033	43.935	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.005	-0.001	47.207	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.854	0.906	49.988	0.055	0.055	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.009	52.567	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.053	0.031	54.229	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.823	-0.911	55.991	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.828	-0.893	50.721	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.016	0.010	51.332	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.831	0.904	52.033	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.047	-0.026	53.176	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.046	0.026	45.813	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.000	-0.010	49.024	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.759	0.850	50.719	0.048	0.048	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.968	-0.965	47.358	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.054	-0.026	44.864	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.007	0.006	46.299	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.047	-0.025	48.358	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.016	-0.005	48.234	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.013	0.003	47.548	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.047	-0.016	43.874	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.016	0.010	47.615	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.818	0.884	41.169	0.110	0.110	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.043	0.025	47.817	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.039	-0.031	43.445	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.016	-0.001	45.663	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.044	0.020	48.280	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.015	-0.002	50.469	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.029	0.022	53.031	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.006	-0.009	52.119	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.801	0.911	45.782	0.092	0.092	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.016	0.011	47.570	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.000	-0.007	44.167	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.760	0.850	47.945	0.076	0.076	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.023	0.022	48.962	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.063	-0.019	51.015	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.845	0.852	51.009	0.074	0.074	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.043	-0.028	53.963	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.695	-0.825	56.167	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.817	-0.888	57.632	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.829	-0.902	55.875	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.023	0.016	52.620	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.012	-0.004	55.866	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.889	0.930	59.048	0.048	0.048	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.027	-0.030	54.348	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.020	0.002	52.866	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.843	-0.894	55.974	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.092	-0.050	58.136	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.022	0.005	53.351	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.037	-0.040	55.403	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.865	0.926	56.768	0.051	0.051	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.815	-0.869	55.589	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.022	-0.011	54.434	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.906	-0.960	56.152	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.916	0.956	59.619	0.054	0.054	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.045	-0.004	55.603	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.047	-0.019	56.623	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.016	0.008	54.584	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.874	0.929	50.362	0.066	0.066	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.066	0.025	51.556	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.834	-0.929	47.241	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.009	0.023	47.477	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.008	0.014	42.516	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.002	-0.014	46.056	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.812	-0.885	40.676	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.964	0.989	42.750	0.089	0.089	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.016	-0.018	43.119	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.029	-0.010	39.556	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.778	-0.854	42.413	-0.087	-0.087	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.036	-0.031	44.185	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.050	0.056	38.922	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.842	0.920	37.116	0.121	0.121	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.007	-0.004	29.644	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.013	-0.018	31.535	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.703	-0.836	26.607	-0.268	-0.268	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.005	-0.012	25.168	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.003	0.024	19.039	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.001	-0.011	18.398	0.030	0.030	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.017	0.001	14.022	-0.064	-0.064	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.047	0.024	14.487	0.070	0.070	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.739	-0.869	10.971	-0.122	-0.122	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.815	0.892	3.855	-0.045	0.045	-0.001	-0.010	-0.079	0.000
217	A	217	HIS	0	-0.073	-0.030	9.379	0.083	0.083	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.016	0.014	13.139	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.118	-0.055	15.498	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.017	-0.002	15.847	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.022	-0.005	18.110	0.031	0.031	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.043	-0.035	20.287	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.031	-0.023	19.162	0.015	0.015	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.048	0.016	23.493	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.752	-0.822	26.080	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.774	0.864	23.053	0.294	0.294	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.807	-0.867	29.716	-0.139	-0.139	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.018	-0.004	28.996	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.004	-0.032	32.740	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.003	0.015	36.244	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.006	-0.010	34.007	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.899	0.943	36.573	0.188	0.188	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.867	0.915	37.499	0.124	0.124	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.014	-0.003	34.782	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.033	0.007	32.522	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.767	0.875	27.852	0.271	0.271	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.019	0.000	33.023	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.048	0.005	34.410	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.812	-0.881	29.935	-0.218	-0.218	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.030	-0.014	32.295	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.009	0.018	28.965	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.037	0.022	30.966	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.022	-0.052	32.067	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.013	-0.010	34.626	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.015	0.007	36.919	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.045	-0.006	32.868	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.012	-0.020	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.014	-0.009	34.864	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.778	-0.869	34.231	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.835	0.923	35.246	0.089	0.089	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.793	0.882	30.448	0.113	0.113	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.753	-0.877	28.701	-0.119	-0.119	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.029	0.007	30.691	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.038	0.008	31.198	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.045	0.026	27.527	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.066	-0.058	26.419	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.028	0.001	27.375	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.026	0.018	23.511	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.036	-0.017	22.488	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.789	0.894	22.552	0.110	0.110	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.050	0.024	23.750	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.008	-0.003	19.652	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.830	0.910	19.181	0.086	0.086	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.928	-0.953	20.167	-0.100	-0.100	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.051	-0.026	19.569	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.006	0.000	17.049	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.071	-0.073	15.190	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.012	0.008	8.757	0.156	0.156	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.012	0.006	8.863	0.030	0.030	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.012	-0.001	12.049	0.122	0.122	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.036	0.038	15.315	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.085	-0.034	18.379	0.036	0.036	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.006	0.021	22.221	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.760	-0.876	24.986	-0.255	-0.255	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.015	-0.019	27.756	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.020	0.025	31.764	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.001	-0.010	35.391	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.738	-0.837	37.830	-0.094	-0.094	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.061	-0.039	41.283	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.867	-0.929	43.711	-0.080	-0.080	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.019	-0.013	39.496	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.077	-0.036	38.349	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.009	-0.012	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.065	-0.060	35.013	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.011	-0.005	26.269	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.042	-0.021	30.525	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.855	-0.928	26.880	-0.267	-0.267	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.012	-0.007	19.479	0.010	0.010	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.001	0.021	21.740	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.028	-0.024	17.292	0.014	0.014	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.763	0.861	15.845	0.365	0.365	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.015	0.007	16.340	0.064	0.064	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.004	-0.008	17.929	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.016	0.004	21.698	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.699	-0.843	24.007	-0.294	-0.294	0.000	0.000	0.000	0.000
296	A	296	HIS	0	-0.071	-0.041	20.840	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.027	0.015	23.075	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.005	0.009	24.726	0.015	0.015	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.069	0.024	23.727	0.011	0.011	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.763	-0.835	20.045	-0.372	-0.372	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.054	-0.026	23.935	0.014	0.014	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.021	0.010	27.514	0.014	0.014	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.032	-0.037	23.985	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.023	-0.001	24.663	0.014	0.014	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.046	-0.019	18.735	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.781	-0.864	17.395	-0.495	-0.495	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.031	0.006	16.428	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.003	0.001	14.646	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.818	0.884	12.975	0.288	0.288	0.000	0.000	0.000	0.000
310	A	310	TRP	0	0.028	0.002	11.748	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.007	0.000	10.737	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.039	0.022	8.002	-0.280	-0.280	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.833	0.908	6.534	-0.208	-0.208	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.001	0.007	6.908	0.132	0.132	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.024	-0.008	5.459	0.271	0.271	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.018	0.020	2.170	-2.486	-1.455	0.962	-1.009	-0.984	-0.001
317	A	317	GLY	0	-0.016	-0.023	3.056	2.411	3.193	0.095	-0.201	-0.675	-0.005
318	A	318	GLU	-1	-0.828	-0.875	5.788	0.018	0.018	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.020	-0.006	9.053	-0.125	-0.125	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.009	0.002	12.260	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.045	-0.018	14.392	0.025	0.025	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.034	-0.019	17.236	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.849	0.899	19.560	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLN	0	0.084	0.024	22.141	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.848	-0.902	24.321	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.843	-0.906	23.429	-0.032	-0.032	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.024	-0.002	22.966	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.829	0.917	25.603	0.078	0.078	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.007	-0.006	26.861	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.010	0.001	30.406	0.017	0.017	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.031	0.026	32.269	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	332	TYR	0	-0.036	-0.018	33.825	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.023	-0.018	30.533	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.011	-0.002	32.597	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.813	-0.934	27.608	-0.277	-0.277	0.000	0.000	0.000	0.000
336	A	336	CYS	0	-0.028	-0.005	31.799	0.014	0.014	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.803	0.881	27.792	0.253	0.253	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.002	0.022	32.822	0.015	0.015	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.021	-0.004	33.223	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.043	0.012	35.396	0.013	0.013	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.788	-0.874	36.489	-0.187	-0.187	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.773	-0.874	40.108	-0.109	-0.109	0.000	0.000	0.000	0.000
343	A	343	PRO	0	0.018	0.003	41.921	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.857	0.940	43.974	0.097	0.097	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.825	0.909	46.164	0.112	0.112	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.002	-0.010	44.703	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	347	PHE	0	0.020	0.004	39.674	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.004	0.016	40.134	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.032	0.005	37.606	0.003	0.003	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.058	-0.031	39.553	0.011	0.011	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.003	0.000	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.820	0.908	39.246	0.128	0.128	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.031	0.020	37.849	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.028	0.000	35.838	0.008	0.008	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.860	-0.939	39.364	-0.111	-0.111	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.785	0.846	42.117	0.103	0.103	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.042	0.011	33.368	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.024	0.003	38.868	0.004	0.004	0.000	0.000	0.000	0.000
359	A	359	VAL	0	0.006	0.013	32.980	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	PRO	0	-0.007	0.020	35.948	0.005	0.005	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.033	-0.008	35.134	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.004	-0.002	35.138	0.010	0.010	0.000	0.000	0.000	0.000
363	A	363	PHE	0	-0.019	-0.013	35.054	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.032	0.020	33.586	0.003	0.003	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.029	-0.007	33.638	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.767	0.861	22.505	0.297	0.297	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.018	0.001	29.265	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.814	-0.872	23.735	-0.346	-0.346	0.000	0.000	0.000	0.000
369	A	369	HIS	0	-0.013	-0.023	26.753	0.005	0.005	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.003	-0.002	26.260	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.006	0.009	28.048	0.006	0.006	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.010	-0.021	31.745	0.003	0.003	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.923	0.960	34.602	0.117	0.117	0.000	0.000	0.000	0.000
374	A	374	GLY	0	-0.036	-0.024	36.341	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	PHE	0	-0.012	0.009	29.692	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.875	-0.954	33.508	-0.159	-0.159	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.038	0.006	33.316	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.031	0.016	32.127	0.007	0.007	0.000	0.000	0.000	0.000
379	A	379	PRO	0	-0.019	-0.026	34.116	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	380	TYR	0	-0.011	-0.009	31.106	0.006	0.006	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.052	-0.044	26.923	-0.016	-0.016	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.832	-0.901	28.303	-0.287	-0.287	0.000	0.000	0.000	0.000
383	A	383	SER	0	-0.009	-0.029	30.987	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.053	-0.004	27.155	0.013	0.013	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.052	-0.026	31.049	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.027	-0.035	29.898	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.811	0.907	24.030	0.354	0.354	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.001	0.013	29.936	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.010	-0.013	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	THR	0	0.019	0.004	31.423	0.007	0.007	0.000	0.000	0.000	0.000
391	A	391	TRP	0	-0.055	-0.038	31.631	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.007	0.003	33.849	0.007	0.007	0.000	0.000	0.000	0.000
393	A	393	PRO	0	-0.007	0.010	36.198	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	394	THR	0	-0.056	-0.051	38.023	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	TRP	0	0.043	0.007	36.799	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.823	-0.905	40.061	-0.089	-0.089	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.799	-0.887	40.622	-0.088	-0.088	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.009	0.003	36.594	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.012	0.012	38.522	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.786	-0.870	40.743	-0.090	-0.090	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.837	0.914	37.042	0.110	0.110	0.000	0.000	0.000	0.000
402	A	402	MET	0	0.009	0.006	34.119	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.785	0.873	38.653	0.089	0.089	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.007	0.003	42.212	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.006	0.012	37.488	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	LEU	0	0.002	-0.012	37.771	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.831	-0.917	40.426	-0.093	-0.093	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.053	-0.035	41.594	0.003	0.003	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.021	-0.018	33.864	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.810	-0.865	40.056	-0.104	-0.104	0.000	0.000	0.000	0.000
411	A	411	ILE	0	0.002	-0.011	37.060	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	412	THR	0	-0.008	-0.010	41.178	0.006	0.006	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.018	0.020	41.941	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	414	VAL	0	-0.027	-0.005	38.796	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.807	0.900	42.234	0.113	0.113	0.000	0.000	0.000	0.000
416	A	416	THR	0	0.015	-0.008	38.961	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	417	THR	0	0.001	-0.012	36.748	0.008	0.008	0.000	0.000	0.000	0.000
418	A	418	ILE	0	0.038	0.034	38.539	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	PRO	0	0.013	0.002	41.024	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.011	0.020	40.940	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.009	-0.011	37.074	0.003	0.003	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.016	-0.012	41.137	0.003	0.003	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.038	-0.024	43.828	0.006	0.006	0.000	0.000	0.000	0.000
424	A	424	ILE	0	-0.004	0.000	40.709	0.003	0.003	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.056	-0.019	38.762	0.003	0.003	0.000	0.000	0.000	0.000
426	A	426	LYS	1	0.853	0.922	43.373	0.096	0.096	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.737	-0.825	46.467	-0.086	-0.086	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.850	0.919	47.035	0.077	0.077	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.838	-0.903	47.195	-0.081	-0.081	0.000	0.000	0.000	0.000
430	A	430	PHE	0	0.034	0.014	38.720	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.813	0.886	43.235	0.085	0.085	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.007	0.009	44.826	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	GLY	0	0.009	0.008	42.058	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	LYS	1	0.753	0.858	42.358	0.087	0.087	0.000	0.000	0.000	0.000
435	A	435	PHE	0	0.052	0.011	37.298	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	THR	0	-0.001	-0.012	40.927	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	437	THR	0	-0.023	-0.042	37.062	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.847	0.938	39.723	0.097	0.097	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.039	-0.037	41.792	0.002	0.002	0.000	0.000	0.000	0.000
440	A	440	LEU	0	0.024	-0.004	40.529	0.004	0.004	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.940	-0.955	44.436	-0.101	-0.101	0.000	0.000	0.000	0.000
442	A	442	GLU	-1	-0.881	-0.947	46.153	-0.096	-0.096	0.000	0.000	0.000	0.000
443	A	443	HIS	1	0.789	0.905	46.487	0.099	0.099	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.038	0.010	48.139	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.867	-0.937	49.851	-0.086	-0.086	0.000	0.000	0.000	0.000
446	A	446	VAL	0	-0.014	-0.004	44.762	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	PHE	0	-0.050	-0.031	44.114	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.954	-0.969	48.305	-0.079	-0.079	0.000	0.000	0.000	0.000
449	A	449	TYR	0	-0.003	-0.030	46.569	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	450	GLU	-1	-0.941	-0.974	50.968	-0.077	-0.077	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.837	-0.874	48.080	-0.106	-0.106	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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