FMO DATABASE

FMODB ID: 16JKZ

Calculation Name: 1WS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WS9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SGZ2

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	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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6167097.931111
FMO2-HF: Nuclear repulsion	6024562.060378
FMO2-HF: Total energy	-142535.870732
FMO2-MP2: Total energy	-142961.381037

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:GLY)

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

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.
-7.956	-4.454	3.185	-3.111	-3.577	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.013

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	TRP	0	-0.063	-0.043	3.852	0.006	1.088	0.002	-0.550	-0.534	0.003
4	A	5	PHE	0	0.062	0.028	5.938	0.369	0.369	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.872	-0.915	2.626	-4.019	-1.553	2.020	-2.477	-2.009	-0.023
6	A	7	GLU	-1	-0.781	-0.852	4.999	0.186	0.157	-0.001	-0.010	0.040	0.000
7	A	8	GLY	0	0.067	0.026	2.703	1.096	1.686	1.130	-0.893	-0.827	0.005
8	A	9	ALA	0	0.012	-0.007	3.233	-3.192	-3.791	0.035	0.820	-0.257	0.001
9	A	10	GLU	-1	-0.916	-0.943	5.953	0.237	0.237	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.749	-0.846	5.048	-0.797	-0.805	-0.001	-0.001	0.010	0.000
11	A	12	ARG	1	0.846	0.896	7.385	-1.595	-1.595	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.038	-0.025	9.254	-0.590	-0.590	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.028	0.032	11.283	-0.206	-0.206	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.010	-0.025	9.844	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.023	0.001	13.009	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.022	-0.003	14.459	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.011	0.023	16.336	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.855	0.885	11.362	-0.474	-0.474	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.829	-0.892	18.343	0.287	0.287	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.024	0.015	20.617	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.023	-0.014	19.439	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.817	0.892	21.530	-0.304	-0.304	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.031	-0.010	23.937	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.850	-0.912	26.307	0.142	0.142	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.041	-0.015	25.242	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.025	0.012	25.726	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.023	-0.004	27.705	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.019	0.014	31.166	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.003	0.002	29.363	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.011	-0.006	31.512	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.821	-0.896	34.163	0.046	0.046	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.787	0.886	29.841	-0.090	-0.090	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.815	-0.887	34.330	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.873	0.922	35.967	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.022	-0.020	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.016	-0.010	37.431	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.036	-0.019	37.935	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.034	0.013	32.469	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.037	0.024	31.124	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.030	-0.010	32.223	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.879	-0.930	32.797	0.110	0.110	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.005	0.003	28.328	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.020	-0.009	28.016	0.010	0.010	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.945	0.986	28.526	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.844	0.905	27.462	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.001	-0.004	22.749	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.039	-0.015	24.159	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.913	-0.963	26.035	0.153	0.153	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.078	-0.032	21.265	0.023	0.023	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.053	0.026	21.104	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.023	-0.012	20.124	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.024	-0.025	21.919	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.077	0.036	23.376	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.023	0.016	18.344	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.028	-0.012	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.016	0.006	20.004	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.018	0.002	21.386	0.022	0.022	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.864	-0.923	20.015	0.167	0.167	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.063	-0.029	23.381	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.059	-0.063	25.987	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.001	-0.002	26.790	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.038	-0.022	23.481	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.013	-0.013	18.890	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.006	-0.003	17.977	0.032	0.032	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.031	-0.005	14.371	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.018	0.011	10.642	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.023	-0.068	13.899	0.058	0.058	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.730	0.838	5.092	1.735	1.735	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.023	0.018	10.167	0.030	0.030	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.046	0.005	11.691	0.041	0.041	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.002	0.001	14.210	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.866	0.928	6.974	0.531	0.531	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.024	-0.006	13.613	0.060	0.060	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.006	-0.008	16.164	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.802	-0.862	14.626	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.027	-0.023	16.260	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.005	0.006	18.222	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.028	-0.016	21.388	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.131	-0.070	19.694	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.037	0.008	20.343	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.793	-0.893	24.829	0.055	0.055	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.087	0.045	26.003	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.015	-0.006	27.045	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.024	0.012	25.975	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.009	0.018	23.227	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.019	0.005	24.706	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.038	-0.013	27.098	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.012	0.012	22.097	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.015	0.013	23.076	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.003	-0.008	24.022	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.019	0.033	26.174	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.051	-0.036	22.551	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.030	-0.031	23.161	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.051	-0.026	24.703	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.020	-0.003	28.482	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.016	-0.007	26.208	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.049	0.035	25.771	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.017	-0.021	26.508	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.010	0.000	29.954	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.016	-0.006	23.342	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.081	-0.027	26.574	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.001	-0.014	28.343	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.015	0.018	31.714	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.028	-0.038	32.765	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.760	-0.867	30.980	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.090	0.049	34.162	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.041	-0.012	35.455	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.778	0.892	29.193	0.024	0.024	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.902	-0.966	31.830	0.026	0.026	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.035	-0.007	33.513	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.035	-0.029	33.198	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.015	0.000	27.282	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.064	0.043	29.111	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.787	0.889	30.434	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.019	-0.007	28.972	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.007	-0.008	25.723	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.023	-0.033	26.423	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.010	-0.008	28.864	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.882	-0.899	30.192	0.054	0.054	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.025	-0.018	32.881	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.025	0.012	30.531	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.085	0.032	31.284	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.051	-0.005	31.889	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.043	-0.017	32.152	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.035	0.013	34.262	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.017	0.012	34.494	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.003	0.001	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.677	-0.801	38.877	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.008	-0.004	42.659	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.027	0.025	45.156	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.039	-0.028	42.122	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.052	0.035	39.214	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.023	-0.005	36.670	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.825	-0.899	37.555	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.033	0.015	37.272	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.006	0.003	39.312	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.049	-0.024	40.943	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.039	0.006	40.378	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.800	0.871	44.041	0.037	0.037	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.051	-0.041	44.244	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.820	0.903	45.901	0.015	0.015	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.022	-0.002	45.619	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.819	-0.890	47.709	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.760	0.866	49.329	0.015	0.015	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.028	-0.012	51.523	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.906	-0.959	52.825	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.028	0.008	51.573	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.011	0.008	48.427	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.047	-0.039	46.538	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.877	0.944	48.929	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.015	-0.007	43.591	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.033	-0.023	48.074	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.028	0.007	47.388	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.055	-0.029	45.784	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.748	0.875	40.474	0.027	0.027	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.006	-0.027	40.938	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.004	-0.016	37.348	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.030	0.009	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.045	0.021	31.093	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.014	-0.037	30.337	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.034	0.021	34.763	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.037	-0.048	38.216	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.017	-0.003	35.018	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.024	0.010	35.630	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.016	0.009	35.734	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.013	-0.008	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.053	-0.035	35.492	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.031	0.020	33.174	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.060	-0.027	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.004	0.012	35.186	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.014	0.001	39.582	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.804	0.887	43.283	0.040	0.040	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.033	0.013	44.977	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.838	-0.858	47.026	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.018	0.010	48.216	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.015	0.011	46.962	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.060	-0.025	47.227	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.014	-0.039	48.509	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.003	-0.002	48.122	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.834	-0.899	45.301	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.865	0.923	43.789	0.058	0.058	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.847	0.925	43.014	0.060	0.060	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.068	0.039	39.686	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.038	0.034	41.558	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.011	0.001	43.514	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.052	-0.018	40.183	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.017	-0.003	40.462	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.004	-0.005	36.782	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.017	0.011	38.795	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.018	0.005	35.914	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.009	-0.002	37.793	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.050	0.019	36.434	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.795	0.874	39.841	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.007	0.006	41.481	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.822	-0.878	45.055	0.016	0.016	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.800	0.863	48.104	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.051	0.031	48.890	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.010	0.004	42.089	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.800	0.882	46.696	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.006	0.005	43.073	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.008	0.009	45.149	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.825	0.900	45.777	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.918	0.947	40.975	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.829	-0.911	41.840	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.861	-0.925	41.243	0.009	0.009	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.822	0.925	34.404	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.001	0.008	36.395	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.087	0.038	34.326	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.018	0.001	29.239	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.033	-0.004	32.668	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.008	0.012	33.578	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.048	-0.017	31.438	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.742	-0.853	33.251	0.013	0.013	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.050	-0.033	34.917	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.000	0.019	37.322	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.032	-0.009	40.346	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.030	-0.011	39.328	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.024	0.015	43.764	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.034	-0.018	43.572	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.788	-0.887	47.925	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.809	-0.910	51.564	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.030	0.004	44.547	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.041	-0.002	48.803	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.016	-0.005	43.885	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.056	0.031	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.759	-0.878	45.133	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.913	-0.961	41.618	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.001	0.017	40.538	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.044	-0.011	39.949	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.034	-0.006	33.452	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.068	0.038	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.840	-0.905	36.631	-0.053	-0.053	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.889	0.905	39.682	0.029	0.029	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.062	-0.018	42.853	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.831	0.884	38.404	0.056	0.056	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.071	0.051	36.488	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.004	-0.018	35.451	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.011	-0.012	30.438	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.816	-0.925	31.271	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.002	0.002	30.466	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.043	-0.019	30.824	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.826	0.910	27.000	0.127	0.127	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.005	0.019	25.963	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.004	-0.001	26.228	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.820	-0.870	24.242	-0.168	-0.168	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.014	0.008	21.885	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.042	0.016	21.787	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.807	0.894	23.394	0.129	0.129	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.020	0.012	17.089	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.032	0.028	19.316	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.018	-0.025	20.818	0.013	0.013	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.008	-0.004	19.829	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.033	0.025	17.181	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.041	-0.015	18.745	0.024	0.024	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.024	-0.009	21.906	0.015	0.015	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.015	-0.003	16.776	0.010	0.010	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.020	0.018	19.298	0.014	0.014	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.037	-0.023	20.151	0.016	0.016	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.030	0.007	23.025	0.006	0.006	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.024	-0.014	17.406	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.023	0.023	20.749	0.012	0.012	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.026	-0.024	23.059	0.008	0.008	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.001	0.010	20.456	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.760	-0.852	19.852	0.063	0.063	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.014	-0.010	22.960	0.007	0.007	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.010	0.006	26.616	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.015	-0.010	21.538	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.024	-0.010	25.798	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.001	-0.002	27.190	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.017	-0.003	29.018	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.923	0.966	26.052	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.002	0.003	29.834	0.004	0.004	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.864	0.950	32.431	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.885	-0.948	35.247	0.020	0.020	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.053	-0.041	37.794	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.042	-0.031	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.012	0.005	41.633	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.915	0.961	36.287	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	PRO	0	0.036	0.023	32.768	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.009	-0.006	33.197	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.027	0.001	29.245	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.896	-0.937	31.112	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.026	-0.003	33.228	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.837	-0.919	32.373	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.051	-0.023	32.301	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.041	-0.019	30.570	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.037	-0.008	28.418	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.045	-0.017	27.342	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.860	0.923	27.367	0.045	0.045	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.019	-0.009	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.021	0.014	23.047	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.901	-0.929	22.743	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.044	0.024	23.248	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.011	-0.003	19.260	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.037	-0.022	18.659	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.876	-0.937	19.373	-0.176	-0.176	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.004	-0.006	18.936	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.821	-0.890	12.324	-0.451	-0.451	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.019	-0.012	15.459	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.018	-0.012	17.619	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.744	0.838	11.973	0.174	0.174	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.002	0.003	11.383	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.029	-0.013	14.048	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.013	-0.050	13.224	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	306	LEU	0	0.007	0.018	9.638	0.013	0.013	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.873	0.933	12.836	0.430	0.430	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.029	-0.022	14.559	0.016	0.016	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.010	-0.005	13.359	0.039	0.039	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.763	-0.861	9.065	-1.224	-1.224	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.081	-0.039	12.958	0.026	0.026	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.913	0.959	16.484	0.201	0.201	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.762	-0.848	13.489	-0.227	-0.227	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.044	-0.012	14.568	0.023	0.023	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.010	0.009	16.087	0.022	0.022	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.896	0.956	17.293	0.509	0.509	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.010	-0.026	20.672	0.011	0.011	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.038	0.020	19.816	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.036	-0.035	21.635	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.035	-0.006	24.163	0.016	0.016	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.782	-0.897	18.991	-0.354	-0.354	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.019	0.018	21.108	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.004	-0.004	22.229	0.017	0.017	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.009	-0.026	22.271	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.023	0.026	19.355	0.009	0.009	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.825	0.923	21.068	0.121	0.121	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.023	-0.005	23.738	0.021	0.021	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.024	-0.009	21.744	0.014	0.014	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.044	0.017	20.963	0.011	0.011	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.032	-0.021	22.683	0.023	0.023	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.822	-0.886	26.210	-0.091	-0.091	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.045	0.028	23.506	0.013	0.013	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.013	0.015	23.753	0.012	0.012	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.025	-0.011	25.150	0.015	0.015	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.830	0.903	27.388	0.118	0.118	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.018	0.006	24.730	0.008	0.008	0.000	0.000	0.000	0.000
336	A	337	CYS	0	-0.065	-0.025	26.723	0.015	0.015	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.869	-0.927	28.976	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.786	-0.873	28.925	-0.053	-0.053	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.023	-0.008	28.053	0.007	0.007	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.034	-0.018	30.052	0.008	0.008	0.000	0.000	0.000	0.000
341	A	342	GLN	0	-0.045	-0.028	33.661	0.002	0.002	0.000	0.000	0.000	0.000
342	A	343	ILE	0	-0.039	-0.018	29.481	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.018	-0.008	31.125	0.006	0.006	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.009	0.014	34.694	0.003	0.003	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.013	-0.013	38.034	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.006	-0.005	36.814	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.027	0.008	35.185	0.004	0.004	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.043	-0.026	36.004	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.025	-0.006	38.314	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.837	0.889	37.215	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.937	-0.956	36.756	0.038	0.038	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.017	-0.008	33.509	0.005	0.005	0.000	0.000	0.000	0.000
353	A	354	PRO	0	-0.014	0.003	29.495	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.024	0.020	29.387	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.686	-0.814	31.279	0.007	0.007	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.836	0.911	27.570	-0.052	-0.052	0.000	0.000	0.000	0.000
357	A	358	TYR	0	-0.002	-0.004	26.031	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	TRP	0	0.006	-0.025	29.120	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.686	0.789	31.239	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.818	-0.918	28.797	0.019	0.019	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.033	0.019	27.397	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.909	0.972	28.722	0.039	0.039	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.016	0.013	31.330	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.018	-0.008	25.994	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.902	0.939	28.464	0.076	0.076	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.074	-0.042	30.572	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	GLY	0	0.037	0.017	30.834	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.812	-0.933	27.006	-0.088	-0.088	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.003	0.014	29.978	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.009	-0.022	30.856	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.047	-0.005	30.448	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.826	-0.899	31.471	-0.103	-0.103	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.015	-0.006	33.020	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.012	0.010	26.945	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.815	0.902	30.139	0.103	0.103	0.000	0.000	0.000	0.000
376	A	377	LEU	0	-0.013	-0.001	31.851	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.027	-0.010	28.931	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.011	-0.007	26.817	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.008	0.008	29.490	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.851	0.903	32.754	0.128	0.128	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.858	0.914	27.891	0.186	0.186	0.000	0.000	0.000	0.000
382	A	383	LEU	0	0.014	-0.001	27.562	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.006	-0.003	31.027	0.000	0.000	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.800	-0.864	32.664	-0.150	-0.150	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.036	-0.004	29.858	0.000	0.000	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.078	-0.025	31.847	0.003	0.003	0.000	0.000	0.000	0.000

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