FMO DATABASE

FMODB ID: 4L3JN

Calculation Name: 2R3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q03426

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6274085.605704
FMO2-HF: Nuclear repulsion	6125920.3416
FMO2-HF: Total energy	-148165.264104
FMO2-MP2: Total energy	-148597.621625

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-5.525	-1.02	0.615	-2.131	-2.989	-0.001

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.019

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	4	GLU	-1	-0.933	-0.953	3.812	-0.310	2.181	-0.034	-1.298	-1.159	0.001
4	A	5	VAL	0	-0.057	-0.017	6.808	0.134	0.134	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.003	-0.007	7.754	0.239	0.239	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.017	0.025	9.495	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.017	0.010	11.168	0.058	0.058	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.012	-0.007	13.520	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.018	0.011	16.608	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.041	0.015	19.646	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.111	0.064	22.910	0.011	0.011	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.794	0.886	26.447	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.009	-0.007	29.284	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.051	-0.012	32.659	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.065	0.048	34.456	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.916	0.929	36.434	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.094	0.055	38.853	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.855	-0.930	39.576	0.045	0.045	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.028	0.000	41.519	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.020	0.017	44.211	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.079	0.059	39.569	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.091	-0.043	43.005	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.117	-0.082	44.760	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.022	0.021	45.314	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.744	0.876	44.635	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.026	0.015	39.163	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.025	0.005	37.965	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.029	-0.011	35.083	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.039	-0.007	31.921	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.046	0.020	29.619	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.028	0.006	24.447	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.016	-0.004	26.720	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.006	-0.001	21.424	0.030	0.030	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.043	-0.018	24.174	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.825	0.887	17.126	-0.164	-0.164	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.023	-0.021	21.160	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.005	-0.022	15.960	0.027	0.027	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.023	-0.005	15.648	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.910	0.966	14.116	0.054	0.054	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.002	-0.012	12.402	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.056	0.030	12.102	0.074	0.074	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.017	0.010	10.969	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.018	-0.012	13.965	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.027	0.008	16.820	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.048	-0.027	18.817	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.087	0.037	21.407	0.016	0.016	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.818	0.878	22.196	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.005	0.024	20.927	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.931	-0.969	21.706	0.094	0.094	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.013	0.022	21.834	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.010	-0.019	22.639	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.034	0.019	23.235	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.038	0.009	23.756	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.036	-0.032	26.331	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.073	-0.034	28.209	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.002	0.022	29.502	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.056	-0.014	28.903	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.951	0.959	24.376	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.799	0.909	27.372	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.064	0.028	26.140	0.009	0.009	0.000	0.000	0.000	0.000
61	A	62	TRP	0	-0.040	-0.030	25.935	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.826	-0.911	25.846	0.090	0.090	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.095	0.064	21.855	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.034	-0.006	25.266	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.923	0.956	28.004	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.016	-0.012	26.051	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.012	-0.020	24.393	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.075	-0.034	27.754	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.008	0.012	31.243	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.836	-0.891	31.286	0.110	0.110	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.002	0.007	28.513	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.106	-0.060	29.828	0.012	0.012	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.023	0.021	32.150	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.001	-0.026	27.914	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.833	-0.917	26.564	0.193	0.193	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.037	-0.015	28.684	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.013	-0.006	32.091	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.926	-0.945	32.861	0.118	0.118	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.046	-0.028	31.454	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.068	-0.044	34.912	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.067	0.027	30.424	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.049	-0.021	33.035	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.042	0.026	35.021	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.010	-0.014	37.558	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.799	-0.899	38.429	0.095	0.095	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.027	0.029	32.543	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.006	-0.014	34.931	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.888	-0.932	35.956	0.072	0.072	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.958	0.966	35.645	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.056	-0.022	29.622	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.825	0.902	33.350	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.952	-0.963	35.787	0.078	0.078	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.054	-0.032	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.055	-0.031	31.763	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.045	0.043	32.617	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.101	-0.059	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.009	0.008	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.884	-0.953	39.273	0.049	0.049	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-1.018	-0.981	41.667	0.047	0.047	0.000	0.000	0.000	0.000
100	A	101	CYS	0	0.019	0.014	36.874	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.012	-0.004	36.625	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.019	-0.017	36.716	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.011	-0.021	32.383	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.753	-0.888	31.725	0.084	0.084	0.000	0.000	0.000	0.000
105	A	106	ARG	1	1.017	1.022	31.986	-0.066	-0.066	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.055	-0.034	32.631	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.017	0.011	28.261	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.027	0.032	27.577	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.008	0.006	28.416	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.015	0.005	27.376	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.020	0.010	20.913	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.031	0.025	24.551	0.018	0.018	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.008	0.007	26.289	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.003	0.008	22.534	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.002	-0.034	20.007	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.008	-0.021	22.308	0.017	0.017	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.039	-0.025	24.675	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.029	-0.012	18.571	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.085	-0.038	18.173	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.818	0.895	20.548	-0.197	-0.197	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.801	0.875	21.334	-0.320	-0.320	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.009	0.025	15.722	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.898	0.944	20.417	-0.215	-0.215	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.018	0.005	20.888	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.006	0.000	20.236	0.026	0.026	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.026	0.030	16.657	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.006	0.008	18.114	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.051	-0.036	14.974	0.015	0.015	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.834	-0.895	17.050	0.085	0.085	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.031	-0.019	17.427	0.025	0.025	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.050	0.029	18.542	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.016	-0.014	18.834	0.026	0.026	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.015	0.014	20.746	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.001	-0.002	21.546	0.018	0.018	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.812	-0.887	22.030	0.039	0.039	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.081	-0.035	24.961	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.020	-0.007	27.718	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.003	0.007	30.909	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.022	-0.007	32.198	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.053	0.015	34.159	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.088	-0.045	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.054	0.011	30.582	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.048	0.035	29.600	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.005	-0.002	27.241	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.078	-0.047	26.626	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.047	0.021	26.453	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.054	0.036	23.228	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.015	-0.018	21.941	0.030	0.030	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.030	-0.024	21.905	0.031	0.031	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.007	0.004	19.708	0.017	0.017	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.054	-0.012	17.789	0.044	0.044	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.008	-0.017	17.378	0.054	0.054	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.001	0.018	19.084	0.018	0.018	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.045	0.007	14.776	0.038	0.038	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.032	-0.005	13.343	0.111	0.111	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.039	0.014	13.756	0.085	0.085	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.022	-0.008	15.830	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.014	-0.020	9.266	0.084	0.084	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.011	0.008	11.071	0.093	0.093	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.063	-0.024	12.131	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.945	-0.968	10.832	0.719	0.719	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.887	-0.912	12.921	0.312	0.312	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.059	-0.025	12.791	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.015	0.023	9.790	0.151	0.151	0.000	0.000	0.000	0.000
165	A	166	ASN	0	0.060	0.009	5.632	-0.179	-0.179	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.008	-0.019	6.643	0.360	0.360	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.011	0.010	4.073	-0.468	-0.305	0.000	-0.021	-0.142	0.000
168	A	169	LYS	1	0.858	0.941	2.417	-2.033	-1.146	0.636	-0.609	-0.914	0.001
169	A	170	ASP	-1	-0.943	-0.952	3.342	-2.806	-2.280	0.010	-0.076	-0.459	-0.002
170	A	171	GLY	0	0.005	-0.005	3.923	-1.458	-1.081	0.004	-0.124	-0.258	-0.001
171	A	172	ASP	-1	-0.871	-0.917	4.787	0.045	0.106	-0.001	-0.003	-0.057	0.000
172	A	173	CYS	0	-0.047	-0.030	6.782	-0.136	-0.136	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.025	-0.019	9.289	0.112	0.112	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.036	0.009	8.839	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.881	0.941	11.020	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.021	0.017	11.533	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.014	-0.024	13.723	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.851	0.894	16.080	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.825	-0.923	19.182	0.232	0.232	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.754	-0.854	14.834	0.576	0.576	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.021	0.011	17.046	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.837	-0.891	19.240	0.178	0.178	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.028	0.002	19.110	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.022	0.001	15.572	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.001	0.003	20.136	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.820	0.888	23.483	-0.226	-0.226	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.086	0.039	21.425	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.076	0.054	22.820	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.062	-0.041	24.544	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.067	0.048	27.218	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.077	0.039	27.201	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.798	-0.891	27.977	0.119	0.119	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.805	0.912	30.257	-0.150	-0.150	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.057	0.002	30.523	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.047	-0.021	30.019	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	197	HIS	1	0.737	0.854	31.588	-0.116	-0.116	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.041	0.011	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.021	-0.001	37.122	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.017	0.013	33.026	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.027	0.001	34.917	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.048	0.027	30.882	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.040	-0.033	30.021	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.844	-0.909	29.284	0.105	0.105	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.084	0.025	25.663	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.033	0.030	24.853	0.016	0.016	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.028	-0.008	25.194	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.014	-0.009	22.825	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.031	-0.033	20.259	0.028	0.028	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.017	-0.032	20.440	0.012	0.012	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.000	0.013	22.546	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.076	-0.026	23.392	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.019	-0.009	25.805	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.024	0.008	27.213	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.857	0.921	30.872	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.041	-0.030	34.417	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.063	0.019	36.467	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.011	-0.008	39.785	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.007	0.010	38.870	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.940	0.974	36.038	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.046	0.012	30.636	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.068	-0.036	31.729	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.057	0.038	27.193	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.002	0.004	29.703	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.744	0.866	29.136	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.963	0.967	24.299	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.064	0.030	27.980	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.050	-0.015	26.979	0.007	0.007	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.011	0.013	25.335	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.011	0.008	27.437	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	231	GLN	0	0.049	0.025	27.851	0.008	0.008	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.040	-0.030	30.877	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.061	0.021	32.575	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.044	-0.006	31.257	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.037	0.013	34.161	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.019	0.005	36.258	0.004	0.004	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.030	-0.015	38.214	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.821	0.909	38.442	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.003	0.023	41.510	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.002	-0.001	43.315	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.937	0.961	38.758	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.013	-0.004	43.964	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.053	0.011	40.740	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	ARG	1	1.011	1.013	43.943	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.008	-0.001	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.016	0.002	45.992	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.022	0.006	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.037	-0.012	47.572	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.009	-0.004	51.008	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.042	0.020	48.690	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.975	0.999	51.026	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.013	-0.027	52.654	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.886	0.948	54.125	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.010	0.011	52.358	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.026	-0.016	55.799	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.910	0.976	58.496	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.004	-0.012	58.946	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.075	0.060	58.093	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.879	-0.957	58.251	0.025	0.025	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.053	-0.018	57.969	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.017	-0.022	53.253	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.030	0.028	53.829	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.014	0.000	53.104	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.026	0.020	51.330	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.019	-0.011	48.760	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.012	-0.028	48.496	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.006	0.006	49.386	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.011	-0.010	44.387	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.809	-0.905	44.605	0.044	0.044	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.016	0.011	44.331	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.014	0.017	42.634	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.049	-0.050	39.966	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.044	-0.019	40.173	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.749	-0.845	41.090	0.025	0.025	0.000	0.000	0.000	0.000
274	A	275	CYS	0	-0.058	-0.028	37.133	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.836	-0.915	35.984	0.057	0.057	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.755	0.845	36.832	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.004	-0.004	37.941	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.006	-0.009	33.032	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.044	0.012	33.722	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.858	-0.919	34.368	0.020	0.020	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.030	-0.003	32.135	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.108	-0.073	31.046	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.883	-0.899	30.845	0.022	0.022	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.011	0.006	32.232	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.001	-0.014	32.301	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.041	0.041	35.485	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.022	-0.007	39.091	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.919	-0.955	41.136	0.005	0.005	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.042	0.012	37.716	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.013	-0.001	33.226	0.002	0.002	0.000	0.000	0.000	0.000
291	A	292	LEU	0	0.008	0.022	39.699	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.090	0.038	42.487	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	LEU	0	0.013	0.002	36.151	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.875	-0.944	40.724	0.008	0.008	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.943	-0.974	42.527	0.014	0.014	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.028	-0.016	41.504	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.079	-0.040	38.735	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.820	-0.888	42.955	0.015	0.015	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.001	0.003	46.504	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.029	0.035	42.607	0.003	0.003	0.000	0.000	0.000	0.000
301	A	302	GLN	0	0.078	0.047	44.946	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	HIS	0	0.035	0.009	46.275	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	HIS	0	0.012	0.017	48.194	0.000	0.000	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.007	-0.012	43.415	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.005	-0.020	48.051	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.008	0.021	50.823	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.054	-0.028	48.308	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	GLY	0	-0.069	-0.030	51.931	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.033	-0.015	46.575	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.062	0.046	47.239	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	HIS	0	0.011	-0.001	47.515	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.077	0.050	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.050	0.007	45.750	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.004	0.007	42.875	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.863	-0.921	46.070	0.018	0.018	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.011	-0.014	47.679	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.016	-0.012	40.620	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	CYS	0	-0.071	-0.061	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	GLN	0	-0.069	-0.034	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.026	0.012	44.743	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.001	-0.010	41.503	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.999	1.010	44.417	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.069	-0.021	47.019	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.943	0.970	44.058	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	GLY	0	-0.005	0.025	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.018	-0.001	39.370	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	HIS	1	0.850	0.906	41.449	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.053	0.004	40.655	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.760	0.881	39.197	-0.040	-0.040	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.027	0.010	40.261	0.002	0.002	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.028	-0.025	35.838	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.015	0.006	38.695	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.028	-0.033	39.261	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.074	0.046	42.075	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.036	-0.038	43.975	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.011	0.028	44.584	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	GLY	0	-0.033	-0.018	40.365	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	CYS	0	-0.003	0.007	35.172	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.018	0.007	38.180	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.046	-0.014	34.963	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.022	0.009	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.029	-0.015	34.963	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	LEU	0	0.019	0.014	33.204	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.859	0.926	34.809	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.026	-0.013	33.491	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.014	-0.004	35.669	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.046	-0.009	36.149	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.875	-0.938	37.367	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.024	0.001	32.837	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	PRO	0	0.087	0.043	36.224	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.909	-0.939	38.694	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.037	-0.009	34.952	0.004	0.004	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.782	-0.882	34.274	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	355	ALA	0	-0.021	-0.006	37.691	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.055	-0.038	39.943	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.822	0.898	33.227	0.012	0.012	0.000	0.000	0.000	0.000
357	A	358	GLN	0	-0.025	-0.024	37.987	0.002	0.002	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.006	0.016	40.800	0.001	0.001	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.012	-0.005	39.812	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	THR	0	0.002	-0.009	38.208	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.033	0.021	41.431	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	CYS	0	-0.145	-0.071	44.395	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	GLY	0	-0.057	-0.017	43.876	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.069	-0.040	40.911	0.003	0.003	0.000	0.000	0.000	0.000
365	A	366	ASP	-1	-0.824	-0.905	35.866	0.018	0.018	0.000	0.000	0.000	0.000
366	A	367	CYS	0	-0.064	-0.042	36.002	0.002	0.002	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.034	0.034	30.213	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.861	-0.943	30.467	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.012	-0.014	26.391	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	SER	0	0.012	0.012	25.042	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.042	-0.022	27.385	0.009	0.009	0.000	0.000	0.000	0.000
372	A	373	GLY	0	-0.013	-0.014	27.082	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	374	ALA	0	-0.007	0.003	22.442	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	375	PRO	0	0.004	-0.019	18.113	0.011	0.011	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.111	0.062	19.314	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.070	-0.016	16.054	0.007	0.007	0.000	0.000	0.000	0.000
377	A	378	SER	0	-0.080	-0.062	13.295	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.022	0.015	7.994	-0.036	-0.036	0.000	0.000	0.000	0.000
379	A	380	HIS	0	0.043	0.028	9.339	-0.044	-0.044	0.000	0.000	0.000	0.000
380	A	381	SER	0	0.014	0.012	5.917	0.254	0.254	0.000	0.000	0.000	0.000
381	A	382	ALA	0	0.045	0.014	7.260	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.066	-0.027	8.729	-0.075	-0.075	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.048	-0.016	10.566	0.044	0.044	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.020	-0.014	12.488	0.039	0.039	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.827	-0.908	15.804	-0.081	-0.081	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.018	-0.069	17.970	0.004	0.004	0.000	0.000	0.000	0.000
387	A	388	ARG	0	-0.001	0.031	19.519	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	389	VAL	0	0.010	0.007	17.977	0.015	0.015	0.000	0.000	0.000	0.000
389	A	390	GLN	0	-0.017	-0.037	13.536	0.022	0.022	0.000	0.000	0.000	0.000
390	A	391	GLN	0	0.032	0.035	17.906	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	392	ALA	0	-0.042	-0.011	21.074	0.006	0.006	0.000	0.000	0.000	0.000
392	A	393	LEU	0	-0.120	-0.059	16.812	0.019	0.019	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.842	-0.908	17.630	-0.062	-0.062	0.000	0.000	0.000	0.000
394	A	395	GLY	0	-0.064	-0.022	20.613	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)