FMO DATABASE

FMODB ID: 3J81L

Calculation Name: 3T5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5C

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ37

Base Structure: X-ray

Registration Date: 2023-09-23

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6585325.617911
FMO2-HF: Nuclear repulsion	6433609.717318
FMO2-HF: Total energy	-151715.900593
FMO2-MP2: Total energy	-152153.4606

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.
-8.043	-4.819	7.961	-1.244	-9.941	-0.029

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 : -0.026 / q_NPA : -0.010

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	0.045	0.005	3.802	-0.716	1.073	0.004	-0.769	-1.023	0.002
4	A	4	ILE	0	0.033	0.013	5.627	0.125	0.125	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.046	0.018	9.071	0.089	0.089	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.017	-0.027	3.861	-0.244	0.178	0.003	-0.068	-0.357	0.000
7	A	7	MET	0	0.009	0.022	9.142	0.178	0.178	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.002	0.016	10.792	0.105	0.105	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.896	0.951	8.418	1.222	1.222	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.024	-0.007	8.085	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.884	0.943	13.193	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.009	-0.016	16.264	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.070	-0.048	15.487	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.036	-0.012	16.019	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.026	-0.018	18.727	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.016	0.020	21.034	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.937	0.947	22.606	0.052	0.052	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.022	0.014	22.447	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.056	0.020	24.492	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.016	0.011	21.763	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.011	-0.025	23.597	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.049	-0.018	25.743	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.794	-0.862	29.551	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.042	0.015	31.728	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.010	0.000	34.524	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.067	-0.045	32.378	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.878	-0.932	34.857	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.004	0.032	28.767	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.796	0.864	30.013	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.007	0.010	24.707	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.026	-0.022	24.835	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.033	-0.003	18.671	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.009	-0.001	19.855	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.004	0.012	21.176	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.040	0.024	18.475	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.026	0.018	15.382	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.016	0.006	18.016	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.015	-0.014	20.472	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.041	0.007	16.156	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.059	-0.020	15.257	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.929	0.978	17.263	0.207	0.207	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.061	-0.021	18.524	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.023	0.014	14.490	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.833	-0.896	16.286	-0.358	-0.358	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.012	-0.002	18.703	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.036	-0.024	16.432	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.010	-0.010	16.265	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.038	-0.012	18.133	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.066	-0.023	21.490	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.013	-0.004	19.834	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.066	-0.025	15.168	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.007	-0.001	13.902	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.814	0.900	4.583	1.694	1.752	-0.001	-0.001	-0.056	0.000
54	A	54	GLY	0	0.004	0.002	10.873	0.034	0.034	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.855	-0.918	12.527	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.783	0.879	15.528	0.093	0.093	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.015	0.004	17.598	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.022	0.017	19.950	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.030	-0.012	19.830	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	0.000	24.080	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.009	-0.006	25.619	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.015	-0.006	27.811	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.021	26.711	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.037	0.011	25.991	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.037	0.021	22.964	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.821	-0.923	22.419	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.019	-0.001	21.600	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.028	-0.025	19.794	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.085	-0.038	18.135	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.058	0.022	17.842	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.036	0.026	14.921	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.011	-0.013	13.145	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.012	0.003	13.044	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.023	0.001	13.170	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.014	-0.003	9.869	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.754	0.836	8.602	0.422	0.422	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.012	0.006	9.385	-0.180	-0.180	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.002	0.001	8.148	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.021	0.000	8.802	0.102	0.102	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.036	-0.020	12.597	0.041	0.041	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.029	0.021	14.740	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.007	-0.012	17.491	0.045	0.045	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.002	0.002	19.296	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.005	22.494	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.046	0.011	26.119	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.033	0.004	28.858	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.883	0.945	31.344	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.027	0.003	29.957	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.019	0.014	34.021	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.061	0.018	34.795	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.027	0.015	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.878	-0.948	32.365	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.017	0.005	29.894	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.087	0.044	29.784	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.013	0.013	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.002	-0.004	25.138	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.006	0.020	25.595	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.002	-0.014	25.630	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.808	-0.841	24.875	0.052	0.052	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.017	0.002	21.321	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.019	0.018	21.090	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.026	-0.024	21.481	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.885	0.955	20.127	0.211	0.211	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.004	21.621	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.002	0.000	23.185	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.001	0.010	22.116	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.010	-0.006	26.066	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.030	0.009	29.233	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.044	0.011	31.734	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.020	-0.024	34.229	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.007	-0.003	32.453	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.027	0.020	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.002	0.002	35.871	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.015	0.001	34.154	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.011	0.006	30.292	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.846	-0.932	34.292	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.046	-0.016	37.303	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.017	-0.004	32.400	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.805	0.897	33.185	0.067	0.067	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.014	0.002	35.925	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.085	-0.051	34.596	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.044	-0.042	38.948	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.908	-0.945	35.799	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.005	0.030	33.615	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.024	0.008	28.745	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.009	-0.014	29.226	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.044	-0.026	24.330	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.054	-0.018	25.151	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.036	-0.038	24.977	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.899	-0.913	25.269	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.049	0.002	26.884	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.053	-0.028	25.507	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.085	0.054	28.595	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.030	-0.012	29.565	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.857	-0.912	30.601	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.031	0.006	30.420	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.017	-0.017	23.925	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.007	-0.001	27.247	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.984	-0.996	29.442	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.912	0.973	25.776	0.155	0.155	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.039	0.002	23.091	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.853	0.938	26.015	0.112	0.112	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.045	-0.027	27.629	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.029	0.009	22.232	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.012	0.007	20.006	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.000	-0.026	19.968	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.930	-0.958	17.654	-0.460	-0.460	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.742	-0.856	11.990	-0.695	-0.695	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.017	0.009	11.053	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.023	-0.006	9.911	-0.146	-0.146	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.009	0.003	6.982	-0.136	-0.136	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.931	-0.965	2.395	-9.474	-8.023	2.301	-1.475	-2.278	-0.017
153	A	153	CYS	0	-0.089	-0.047	3.296	-0.921	0.018	0.147	-0.284	-0.803	-0.001
154	A	154	GLY	0	0.063	0.021	2.595	-2.185	-1.972	1.991	-0.236	-1.968	-0.002
155	A	155	GLY	0	-0.013	-0.007	2.529	1.623	0.717	3.355	0.606	-3.056	-0.011
156	A	156	ASP	-1	-0.804	-0.916	2.950	1.116	0.141	0.162	1.029	-0.216	0.000
157	A	157	ASP	-1	-0.775	-0.869	4.742	-0.851	-0.729	0.000	-0.029	-0.092	0.000
158	A	158	ASN	0	0.003	-0.015	7.138	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.019	-0.001	9.579	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.012	-0.017	11.870	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.003	0.011	15.224	0.047	0.047	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.028	-0.008	16.138	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.040	-0.040	20.538	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.015	0.016	23.951	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.042	-0.003	25.758	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.026	0.033	28.678	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.035	-0.034	30.449	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.054	-0.007	32.025	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.014	-0.006	33.705	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	HIS	1	0.868	0.937	30.936	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.002	0.022	27.680	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.900	0.977	24.501	-0.145	-0.145	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.065	0.018	22.007	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.039	-0.008	17.776	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.010	0.007	13.830	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	176	HIS	0	-0.014	0.000	12.986	0.079	0.079	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.033	0.022	7.804	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.036	0.020	5.186	-0.330	-0.330	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.797	-0.882	4.484	1.878	1.989	-0.001	-0.017	-0.092	0.000
180	A	180	SER	0	0.064	0.046	6.823	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.043	0.007	10.298	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.002	0.001	7.804	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.017	0.004	9.192	0.017	0.017	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.012	0.012	11.206	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.016	-0.015	12.951	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.023	-0.040	11.283	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.009	0.000	13.919	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.014	0.007	16.549	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.051	-0.032	16.425	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.068	-0.034	16.403	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.026	-0.029	19.062	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.009	0.011	22.043	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.760	-0.846	23.565	0.134	0.134	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.007	0.033	21.367	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.855	0.897	22.825	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.030	-0.013	21.689	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.894	0.931	23.711	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.702	-0.810	25.611	0.088	0.088	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.773	0.865	26.626	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.015	0.010	24.095	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.034	0.024	27.841	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.038	-0.020	24.480	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.016	0.007	28.328	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.014	-0.002	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.009	-0.007	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	MET	0	0.022	0.012	23.237	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.008	0.017	22.596	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.020	-0.003	23.357	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.069	0.028	18.979	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.050	0.034	20.313	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.016	0.012	22.145	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.021	0.011	17.610	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.006	-0.025	16.572	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.015	-0.015	18.185	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.013	-0.005	18.836	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.016	0.002	13.477	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.082	0.031	15.996	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.031	-0.020	17.224	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.012	-0.006	16.343	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.038	-0.013	11.094	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.887	0.944	15.324	-0.179	-0.179	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.035	-0.011	18.449	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.008	0.013	20.581	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.050	-0.025	23.154	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.010	0.004	21.460	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.011	0.002	25.816	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.031	-0.036	27.748	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.010	-0.003	29.491	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.033	-0.005	30.971	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.026	-0.022	31.983	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.030	0.009	34.648	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.774	-0.874	36.081	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.036	0.004	39.712	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.078	-0.060	41.384	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.883	0.931	40.846	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.019	0.001	36.737	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	TRP	0	-0.003	-0.011	38.508	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.001	-0.010	40.581	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.018	0.009	34.634	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.057	-0.040	34.476	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.027	0.019	36.611	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.943	-0.974	38.859	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.810	-0.893	33.487	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.783	0.870	33.762	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.029	-0.005	31.189	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.022	-0.009	29.701	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.009	0.018	26.183	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.049	0.017	29.464	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.007	0.013	27.901	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.016	-0.022	28.672	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.043	0.018	30.547	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.097	0.038	33.024	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.039	-0.014	36.444	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.024	0.018	33.425	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.067	0.036	34.466	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.021	0.026	38.194	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.016	-0.025	39.705	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.000	0.004	36.994	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.908	0.974	41.321	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.057	-0.032	43.926	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.030	0.008	43.529	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.040	0.002	46.672	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.812	-0.893	43.536	0.019	0.019	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.007	0.009	41.965	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.029	-0.013	45.571	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.946	-0.981	48.840	0.024	0.024	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.087	-0.013	40.917	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.864	-0.943	43.875	0.038	0.038	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.005	-0.015	38.840	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.003	0.014	38.679	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.858	-0.907	34.729	0.042	0.042	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.062	-0.021	32.736	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.757	0.851	27.992	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.010	-0.042	26.543	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.008	-0.003	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.000	0.003	25.108	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.022	-0.029	29.045	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.002	-0.001	27.987	0.011	0.011	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.006	-0.003	28.711	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.052	-0.042	30.424	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.047	0.034	33.595	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.003	0.020	34.969	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.008	0.006	37.328	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.745	-0.877	41.113	0.066	0.066	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	0.006	42.353	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.013	39.667	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.013	0.012	37.600	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.821	0.899	40.299	-0.066	-0.066	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.051	-0.020	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.028	-0.030	38.162	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.063	0.036	40.637	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.079	-0.038	41.502	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.791	0.890	42.442	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.038	-0.016	40.845	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.026	0.009	36.432	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.841	-0.906	34.145	0.102	0.102	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.056	-0.054	33.315	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.013	0.028	27.202	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.023	0.010	30.031	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.016	0.010	27.481	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.076	-0.058	26.169	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.010	0.006	22.542	0.018	0.018	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.046	0.028	22.583	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.023	-0.026	20.616	0.013	0.013	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.725	-0.866	19.325	0.193	0.193	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.008	0.000	18.100	0.026	0.026	0.000	0.000	0.000	0.000
307	A	307	CYS	0	0.000	0.007	15.284	0.004	0.004	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.013	0.012	17.411	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.016	0.014	19.460	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.053	0.020	20.392	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.020	-0.022	22.205	0.015	0.015	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.026	-0.014	23.789	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.010	0.004	26.630	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.026	0.010	26.977	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.001	-0.029	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.961	-0.979	32.854	0.133	0.133	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.757	-0.852	32.830	0.135	0.135	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.063	-0.016	34.543	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.015	-0.020	35.850	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.753	0.860	35.357	-0.126	-0.126	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.808	0.892	35.326	-0.124	-0.124	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.008	0.005	37.060	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.014	-0.011	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.020	0.002	33.191	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.010	-0.013	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.012	0.004	28.751	0.009	0.009	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.891	0.953	27.074	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.017	0.005	22.782	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.027	-0.007	19.222	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	330	MET	0	0.011	0.004	17.729	0.016	0.016	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.046	-0.016	14.145	0.031	0.031	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.029	0.000	16.042	0.056	0.056	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.841	-0.889	18.791	0.380	0.380	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.049	-0.048	21.406	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.016	0.002	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.014	0.014	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.791	0.905	29.221	-0.166	-0.166	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.033	0.024	31.232	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.862	-0.940	33.980	0.119	0.119	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.813	-0.897	35.777	0.141	0.141	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.016	-0.007	32.287	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.071	-0.030	31.222	0.014	0.014	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.001	-0.001	26.245	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.758	0.850	30.080	-0.146	-0.146	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.870	-0.934	28.710	0.207	0.207	0.000	0.000	0.000	0.000
346	A	346	HIS	1	0.803	0.880	30.446	-0.174	-0.174	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.007	0.019	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.861	-0.933	35.164	0.113	0.113	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.003	-0.002	34.034	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.788	-0.858	29.554	0.164	0.164	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.011	0.011	27.059	0.011	0.011	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.018	0.007	25.435	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.002	-0.009	19.916	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.890	0.951	18.543	-0.427	-0.427	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.009	-0.031	15.975	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.881	-0.935	10.532	0.928	0.928	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.090	-0.039	12.246	0.022	0.022	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.037	-0.018	14.521	-0.067	-0.067	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.056	-0.015	13.929	0.050	0.050	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.821	0.926	10.120	-0.747	-0.747	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.922	-0.977	14.402	0.256	0.256	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.069	-0.065	17.706	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	363	TRP	0	0.028	-0.009	16.454	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.025	-0.007	20.400	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.745	0.827	22.631	-0.092	-0.092	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.028	0.006	23.191	0.016	0.016	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.849	-0.902	24.229	0.114	0.114	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.024	0.003	25.404	0.007	0.007	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.017	0.001	19.630	0.012	0.012	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.738	0.840	22.134	-0.111	-0.111	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.795	-0.871	24.391	0.151	0.151	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.026	-0.005	23.163	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	373	PHE	0	-0.004	-0.003	17.724	0.022	0.022	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.809	-0.886	23.374	0.182	0.182	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.079	-0.057	23.692	0.020	0.020	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.004	0.007	19.844	0.009	0.009	0.000	0.000	0.000	0.000
377	A	377	TRP	0	-0.015	-0.013	19.876	0.039	0.039	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.023	0.013	20.233	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.766	0.836	22.151	-0.177	-0.177	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.034	-0.038	25.274	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.009	0.009	26.872	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.856	-0.900	29.463	0.133	0.133	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.004	-0.001	31.753	0.008	0.008	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.003	-0.015	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.883	-0.928	34.108	0.113	0.113	0.000	0.000	0.000	0.000
386	A	386	ILE	0	-0.004	0.006	29.182	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.721	-0.849	33.419	0.137	0.137	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.884	-0.945	34.057	0.142	0.142	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.872	-0.904	34.287	0.134	0.134	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.030	0.016	30.555	0.009	0.009	0.000	0.000	0.000	0.000
391	A	391	TYR	0	-0.154	-0.119	30.007	0.011	0.011	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.032	0.019	28.223	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.033	-0.012	31.622	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.004	0.001	29.842	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.762	0.860	33.976	-0.116	-0.116	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.935	-0.955	34.886	0.091	0.091	0.000	0.000	0.000	0.000

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