FMO DATABASE

FMODB ID: G6YJ1

Calculation Name: 4G2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4G2M

Chain ID: A

ChEMBL ID:

UniProt ID: A4ZKE4

Base Structure: X-ray

Registration Date: 2023-06-22

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	419
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7481733.299314
FMO2-HF: Nuclear repulsion	7318254.166306
FMO2-HF: Total energy	-163479.133007
FMO2-MP2: Total energy	-163956.079224

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.
-11.587	-6	3.209	-2.771	-6.023	0.002

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 : 0.031 / q_NPA : 0.008

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	ILE	0	0.002	-0.010	3.814	-2.931	-1.294	-0.007	-0.825	-0.805	0.004
4	A	4	GLU	-1	-0.897	-0.946	6.398	-0.167	-0.167	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.012	-0.008	9.151	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.786	0.885	11.092	0.774	0.774	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.845	-0.912	14.639	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.068	-0.040	17.526	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.017	-0.008	20.026	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.010	0.021	23.453	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.013	-0.014	24.753	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.966	0.997	27.443	0.069	0.069	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.011	-0.008	31.148	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.007	0.007	33.400	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.054	-0.022	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.907	-0.955	37.531	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.021	-0.008	36.736	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.039	-0.020	39.884	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.041	0.033	40.966	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.839	0.890	41.595	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.041	-0.016	41.129	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.026	-0.018	37.288	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.055	0.016	39.661	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.009	0.004	36.242	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.007	-0.018	39.301	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.037	-0.011	39.432	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.003	-0.001	37.350	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.780	-0.852	35.324	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.005	0.011	34.803	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.021	0.004	35.509	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.030	0.007	30.705	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.001	-0.004	26.870	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.038	-0.035	26.315	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.026	0.008	22.833	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.051	-0.024	23.688	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.067	-0.030	20.015	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.000	0.017	16.964	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.003	-0.002	18.166	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.041	0.018	12.560	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.009	0.002	15.956	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.050	0.016	9.751	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.015	-0.019	15.031	0.072	0.072	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.793	0.849	12.923	0.727	0.727	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.013	0.022	14.962	0.049	0.049	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.022	-0.004	17.737	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.023	-0.004	20.407	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.028	-0.016	21.827	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.022	0.001	21.606	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.010	0.013	21.427	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.000	-0.003	15.771	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.028	0.001	17.811	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.791	-0.883	19.233	-0.337	-0.337	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.049	0.026	19.112	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.768	0.874	21.007	0.216	0.216	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.021	0.002	24.647	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.020	-0.002	20.086	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.855	0.914	21.177	0.293	0.293	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.780	-0.875	25.216	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.039	-0.013	26.682	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.018	-0.020	23.909	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.015	-0.001	27.442	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.899	0.943	30.299	0.167	0.167	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.074	0.031	29.640	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.081	-0.042	28.197	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.017	0.015	32.249	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.012	-0.005	34.951	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.002	-0.007	32.644	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.084	0.040	33.460	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.019	-0.014	34.432	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.018	0.001	28.853	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.046	-0.015	29.987	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.040	0.032	31.631	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.814	0.904	28.990	0.036	0.036	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.016	0.000	31.245	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.885	0.942	34.310	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.906	0.932	36.356	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.827	-0.904	40.436	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.917	-0.968	43.976	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.943	-0.954	46.274	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.061	-0.026	42.556	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.860	0.925	40.971	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.044	-0.021	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.815	-0.895	38.439	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.024	-0.017	33.701	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.849	-0.916	36.790	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.081	-0.044	36.601	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.014	-0.019	35.244	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.016	0.019	34.918	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.850	-0.940	31.638	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.039	-0.026	29.697	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.046	-0.017	24.217	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.000	0.006	20.329	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.008	-0.008	19.805	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.006	0.001	14.924	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.764	-0.865	15.412	-0.365	-0.365	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.020	0.006	10.312	0.040	0.040	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.845	-0.922	9.049	-1.003	-1.003	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.004	-0.006	3.560	-0.683	-0.408	0.011	-0.086	-0.199	0.000
99	A	99	ASP	-1	-0.836	-0.921	2.254	-2.643	-2.221	1.457	-0.455	-1.424	-0.002
100	A	100	GLY	0	0.019	0.026	2.542	-2.907	-1.135	0.932	-1.129	-1.575	-0.001
101	A	101	VAL	0	-0.053	-0.055	3.048	2.294	1.898	0.105	0.705	-0.414	-0.001
102	A	102	VAL	0	0.032	0.007	6.315	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.783	-0.862	8.994	-0.883	-0.883	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.863	-0.915	3.625	-5.493	-4.899	0.013	-0.231	-0.376	-0.001
105	A	105	PHE	0	-0.038	-0.029	5.875	0.112	0.112	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.021	-0.003	8.538	0.281	0.281	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.892	-0.951	11.799	-0.206	-0.206	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.047	-0.024	11.509	0.042	0.042	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.041	0.024	13.164	0.061	0.061	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.030	0.008	12.524	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.031	10.031	0.096	0.096	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.019	-0.007	10.589	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.818	-0.895	4.749	3.021	3.124	-0.001	-0.005	-0.096	0.000
114	A	114	LEU	0	0.005	0.009	7.547	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.857	0.926	9.884	-0.216	-0.216	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.769	0.871	2.324	-4.210	-3.030	0.699	-0.745	-1.134	0.003
117	A	117	LEU	0	-0.010	0.002	7.577	-0.184	-0.184	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.068	-0.029	10.709	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.036	0.026	13.779	0.065	0.065	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.017	-0.006	15.415	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.018	-0.020	17.066	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.770	-0.871	20.911	0.143	0.143	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.088	-0.048	21.076	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.066	-0.037	25.652	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.018	-0.021	25.992	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.008	0.019	29.946	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.034	-0.030	30.935	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.018	-0.018	31.820	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.042	-0.007	29.276	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.018	-0.028	25.702	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.022	0.010	25.164	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.021	-0.015	26.227	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.021	-0.016	23.077	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.020	0.005	19.329	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	-0.012	19.131	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.018	-0.003	10.922	0.102	0.102	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.015	0.014	14.787	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.024	-0.006	8.038	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.005	-0.027	11.058	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.011	-0.019	5.400	-0.246	-0.246	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.887	0.957	5.656	2.579	2.579	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.042	-0.025	8.544	0.214	0.214	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.016	0.010	11.075	0.179	0.179	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.026	-0.007	11.990	0.119	0.119	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.029	0.013	11.853	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.022	0.013	11.088	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.027	0.005	12.929	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.024	0.014	14.973	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.022	-0.016	15.811	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.041	0.013	19.122	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.012	0.006	20.622	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ARG	0	0.098	0.080	24.351	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.001	-0.027	26.589	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.044	-0.028	28.796	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.038	0.024	29.634	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.012	0.015	30.640	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.741	-0.818	29.811	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.063	0.016	27.241	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.038	-0.023	28.053	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.030	0.004	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.028	0.018	27.388	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.013	-0.013	24.413	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.065	-0.022	27.591	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.031	0.027	26.469	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.003	0.000	22.879	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.013	-0.001	26.035	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.008	0.020	27.992	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.006	-0.013	20.812	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.059	-0.045	25.387	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.804	-0.915	26.834	-0.167	-0.167	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.039	0.003	30.244	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.019	-0.003	26.270	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.757	0.874	28.147	0.193	0.193	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.034	-0.015	30.251	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.049	-0.015	32.972	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.856	-0.927	34.190	-0.110	-0.110	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.044	-0.043	34.030	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.028	-0.002	34.672	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.025	-0.019	36.702	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.021	0.012	37.220	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.015	0.012	35.929	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.006	0.008	38.114	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.011	-0.024	37.709	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.797	-0.893	40.811	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.858	0.932	34.530	0.033	0.033	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.081	-0.048	41.926	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.029	-0.014	44.170	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.078	-0.046	40.342	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.943	0.975	44.534	0.014	0.014	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.011	0.018	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.798	0.865	48.382	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.920	-0.929	52.082	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.004	-0.017	54.808	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.021	-0.007	50.757	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.039	-0.030	52.618	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.015	-0.007	49.350	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.022	-0.026	50.639	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.018	-0.007	48.062	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.015	0.013	47.614	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.018	0.020	43.126	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.033	0.020	41.078	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.866	-0.910	38.010	0.015	0.015	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.005	-0.011	37.223	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.031	0.024	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.025	0.016	37.669	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.049	-0.028	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.007	0.012	38.892	0.006	0.006	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.859	-0.922	18.336	0.447	0.447	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.096	-0.060	18.623	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.004	0.007	17.304	0.042	0.042	0.000	0.000	0.000	0.000
211	A	226	VAL	0	-0.010	-0.025	15.317	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.032	-0.009	16.119	0.004	0.004	0.000	0.000	0.000	0.000
213	A	228	ILE	0	0.027	0.012	16.560	0.009	0.009	0.000	0.000	0.000	0.000
214	A	229	PHE	0	0.029	0.031	19.126	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	230	LYS	1	0.910	0.966	22.133	0.182	0.182	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.039	0.033	23.797	0.011	0.011	0.000	0.000	0.000	0.000
217	A	232	THR	0	-0.006	-0.041	27.558	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.919	0.954	29.467	0.119	0.119	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.809	-0.897	32.596	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	235	GLN	0	0.084	0.048	29.035	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	ILE	0	0.043	0.030	30.055	0.009	0.009	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.034	-0.010	33.734	0.008	0.008	0.000	0.000	0.000	0.000
223	A	238	ALA	0	0.000	-0.005	36.404	0.005	0.005	0.000	0.000	0.000	0.000
224	A	239	LEU	0	0.017	0.006	33.307	0.005	0.005	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.934	0.960	36.947	0.051	0.051	0.000	0.000	0.000	0.000
226	A	241	ALA	0	-0.068	-0.030	39.131	0.004	0.004	0.000	0.000	0.000	0.000
227	A	242	LYS	1	0.995	0.992	37.602	0.017	0.017	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.050	-0.022	42.067	0.003	0.003	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.956	0.988	44.077	0.031	0.031	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.920	-0.967	42.472	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	246	ASP	-1	-0.889	-0.946	46.862	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	GLY	0	-0.017	0.001	50.089	0.001	0.001	0.000	0.000	0.000	0.000
233	A	248	ASN	0	-0.052	-0.014	46.515	0.001	0.001	0.000	0.000	0.000	0.000
234	A	249	THR	0	0.020	0.000	49.948	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.055	-0.014	47.003	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	251	SER	0	-0.034	-0.013	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	252	TYR	0	0.066	0.034	41.322	0.001	0.001	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.055	-0.073	38.904	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	254	SER	0	0.023	-0.023	35.435	0.004	0.004	0.000	0.000	0.000	0.000
240	A	255	TYR	0	0.038	0.031	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	256	GLU	-1	-0.728	-0.821	34.651	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	257	MET	0	-0.011	-0.001	36.741	0.006	0.006	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.018	0.001	29.261	0.004	0.004	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.011	0.004	31.904	0.004	0.004	0.000	0.000	0.000	0.000
245	A	260	GLY	0	0.034	0.004	32.971	0.007	0.007	0.000	0.000	0.000	0.000
246	A	261	HIS	0	-0.052	-0.038	31.734	0.010	0.010	0.000	0.000	0.000	0.000
247	A	262	VAL	0	0.021	0.010	28.235	0.006	0.006	0.000	0.000	0.000	0.000
248	A	263	TRP	0	-0.019	-0.024	30.779	0.006	0.006	0.000	0.000	0.000	0.000
249	A	264	ARG	1	0.907	0.951	32.865	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	CYS	0	-0.021	0.006	30.143	0.004	0.004	0.000	0.000	0.000	0.000
251	A	266	ALA	0	-0.009	-0.013	29.250	0.009	0.009	0.000	0.000	0.000	0.000
252	A	267	CYS	0	-0.090	-0.046	30.388	0.010	0.010	0.000	0.000	0.000	0.000
253	A	268	LYS	1	0.961	0.996	33.696	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	269	ALA	0	-0.094	-0.043	28.949	0.004	0.004	0.000	0.000	0.000	0.000
255	A	270	ARG	1	0.794	0.867	27.867	-0.080	-0.080	0.000	0.000	0.000	0.000
256	A	271	GLY	0	-0.027	0.017	31.299	0.006	0.006	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.050	-0.026	33.938	0.003	0.003	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.864	-0.921	36.939	0.064	0.064	0.000	0.000	0.000	0.000
259	A	274	VAL	0	-0.011	-0.027	40.691	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	275	ASP	-1	-0.931	-0.969	43.274	0.046	0.046	0.000	0.000	0.000	0.000
261	A	276	GLN	0	0.058	0.038	36.917	0.000	0.000	0.000	0.000	0.000	0.000
262	A	277	GLY	0	-0.014	0.000	40.663	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.030	-0.023	35.008	0.003	0.003	0.000	0.000	0.000	0.000
264	A	279	LYS	1	0.915	0.954	36.374	-0.052	-0.052	0.000	0.000	0.000	0.000
265	A	280	LEU	0	0.006	0.018	32.274	0.005	0.005	0.000	0.000	0.000	0.000
266	A	281	TYR	0	0.026	-0.005	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	282	ILE	0	0.015	0.004	32.000	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.011	0.015	30.916	0.000	0.000	0.000	0.000	0.000	0.000
269	A	284	THR	0	-0.029	-0.028	32.897	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	285	ASP	-1	-0.797	-0.867	34.246	-0.050	-0.050	0.000	0.000	0.000	0.000
271	A	286	GLY	0	0.056	0.009	36.210	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	ARG	1	0.798	0.861	33.952	0.055	0.055	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.009	0.005	39.956	0.000	0.000	0.000	0.000	0.000	0.000
274	A	289	ARG	1	0.821	0.912	39.602	0.026	0.026	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.019	0.028	42.479	0.002	0.002	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.840	0.939	45.603	0.028	0.028	0.000	0.000	0.000	0.000
277	A	292	PRO	0	0.056	0.010	49.145	0.002	0.002	0.000	0.000	0.000	0.000
278	A	293	SER	0	0.010	0.003	44.463	0.001	0.001	0.000	0.000	0.000	0.000
279	A	294	LEU	0	-0.028	-0.011	40.401	0.000	0.000	0.000	0.000	0.000	0.000
280	A	295	PRO	0	0.028	0.017	43.358	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	296	PRO	0	0.010	-0.002	40.832	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	GLY	0	0.044	0.023	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	298	TYR	0	-0.023	0.005	37.776	0.000	0.000	0.000	0.000	0.000	0.000
284	A	299	PHE	0	0.022	0.007	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	300	GLY	0	0.047	0.000	35.123	0.005	0.005	0.000	0.000	0.000	0.000
286	A	301	ASN	0	-0.086	-0.042	32.254	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	302	VAL	0	-0.004	-0.008	34.830	0.003	0.003	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.025	-0.002	31.684	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.067	0.033	35.120	0.004	0.004	0.000	0.000	0.000	0.000
290	A	305	THR	0	-0.020	-0.024	34.673	0.000	0.000	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.033	0.027	36.809	0.001	0.001	0.000	0.000	0.000	0.000
292	A	307	THR	0	-0.013	-0.019	36.912	0.002	0.002	0.000	0.000	0.000	0.000
293	A	308	PRO	0	0.004	0.025	37.379	0.001	0.001	0.000	0.000	0.000	0.000
294	A	309	ILE	0	0.012	-0.008	38.865	0.004	0.004	0.000	0.000	0.000	0.000
295	A	310	ALA	0	-0.045	-0.033	40.025	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	311	ILE	0	0.052	0.038	41.147	0.004	0.004	0.000	0.000	0.000	0.000
297	A	312	ALA	0	0.045	0.004	38.534	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	313	GLY	0	0.048	0.026	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.840	-0.896	43.011	0.015	0.015	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.042	-0.024	37.258	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	316	GLU	-1	-0.887	-0.947	37.575	0.037	0.037	0.000	0.000	0.000	0.000
302	A	317	PHE	0	-0.052	-0.023	39.825	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	318	LYS	1	0.854	0.944	42.811	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	319	PRO	0	0.050	0.029	41.865	0.001	0.001	0.000	0.000	0.000	0.000
305	A	320	VAL	0	0.008	-0.006	37.102	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	TRP	0	-0.012	-0.021	39.673	0.000	0.000	0.000	0.000	0.000	0.000
307	A	322	TYR	0	0.000	-0.010	42.190	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	323	ALA	0	0.045	0.032	37.799	0.000	0.000	0.000	0.000	0.000	0.000
309	A	324	ALA	0	-0.004	-0.009	38.822	0.000	0.000	0.000	0.000	0.000	0.000
310	A	325	SER	0	-0.041	-0.030	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	326	LYS	1	0.932	0.978	40.639	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	327	ILE	0	-0.046	-0.018	35.466	0.000	0.000	0.000	0.000	0.000	0.000
313	A	328	HIS	0	-0.088	-0.053	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	329	ASP	-1	-0.859	-0.930	42.054	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	330	ALA	0	-0.071	-0.027	40.510	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	LEU	0	-0.003	-0.023	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	332	ALA	0	-0.021	0.001	41.245	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.893	0.954	42.098	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	334	MET	0	-0.072	-0.004	39.538	0.002	0.002	0.000	0.000	0.000	0.000
320	A	335	ASP	-1	-0.801	-0.907	43.694	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	336	ASN	0	0.000	-0.016	46.233	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	ASP	-1	-0.821	-0.913	47.837	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	338	TYR	0	-0.025	-0.027	42.725	0.002	0.002	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.049	-0.035	41.751	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.888	0.934	44.824	0.019	0.019	0.000	0.000	0.000	0.000
326	A	341	SER	0	-0.005	-0.005	47.682	0.002	0.002	0.000	0.000	0.000	0.000
327	A	342	ALA	0	-0.018	-0.008	42.650	0.002	0.002	0.000	0.000	0.000	0.000
328	A	343	LEU	0	-0.036	-0.022	42.415	0.002	0.002	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.715	-0.841	44.974	0.000	0.000	0.000	0.000	0.000	0.000
330	A	345	TYR	0	-0.036	-0.028	43.795	0.002	0.002	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.046	-0.025	40.100	0.003	0.003	0.000	0.000	0.000	0.000
332	A	347	GLU	-1	-0.869	-0.923	44.163	0.005	0.005	0.000	0.000	0.000	0.000
333	A	348	LEU	0	-0.025	-0.002	46.845	0.001	0.001	0.000	0.000	0.000	0.000
334	A	349	GLN	0	-0.092	-0.039	43.473	0.005	0.005	0.000	0.000	0.000	0.000
335	A	350	PRO	0	-0.018	-0.001	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	351	ASP	-1	-0.834	-0.943	39.777	0.044	0.044	0.000	0.000	0.000	0.000
337	A	352	LEU	0	0.012	0.008	38.845	0.002	0.002	0.000	0.000	0.000	0.000
338	A	353	LYS	1	0.806	0.898	32.533	-0.033	-0.033	0.000	0.000	0.000	0.000
339	A	354	ALA	0	0.010	0.019	35.430	0.005	0.005	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.045	-0.018	37.265	0.003	0.003	0.000	0.000	0.000	0.000
341	A	356	VAL	0	-0.064	-0.017	30.826	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	357	ARG	1	0.880	0.941	31.138	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	358	GLY	0	0.066	0.032	28.759	0.001	0.001	0.000	0.000	0.000	0.000
344	A	359	ALA	0	-0.020	-0.021	25.892	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	360	HIS	0	0.017	0.018	27.471	0.006	0.006	0.000	0.000	0.000	0.000
346	A	361	THR	0	-0.041	-0.044	30.630	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	362	PHE	0	0.000	-0.004	27.355	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	363	LYS	1	0.926	0.983	25.755	-0.166	-0.166	0.000	0.000	0.000	0.000
349	A	364	CSO	0	-0.023	0.027	29.266	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	365	PRO	0	0.030	0.015	31.081	0.005	0.005	0.000	0.000	0.000	0.000
351	A	366	ASN	0	-0.023	-0.015	32.529	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	367	LEU	0	0.027	0.026	27.819	0.007	0.007	0.000	0.000	0.000	0.000
353	A	368	GLY	0	0.023	0.014	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	369	ILE	0	-0.004	0.003	27.920	0.001	0.001	0.000	0.000	0.000	0.000
355	A	370	THR	0	-0.029	-0.008	26.362	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	371	SER	0	0.010	0.000	27.200	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	372	TRP	0	-0.006	-0.027	20.866	0.000	0.000	0.000	0.000	0.000	0.000
358	A	373	VAL	0	0.004	-0.006	27.354	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	374	ARG	1	0.846	0.915	29.595	0.057	0.057	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.039	-0.010	26.975	0.004	0.004	0.000	0.000	0.000	0.000
361	A	376	PRO	0	0.049	0.045	28.571	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	377	ILE	0	-0.007	-0.039	22.675	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	378	HIS	0	0.000	-0.005	21.940	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	379	ASP	-1	-0.847	-0.921	24.718	-0.181	-0.181	0.000	0.000	0.000	0.000
365	A	380	ALA	0	0.030	0.048	22.831	0.003	0.003	0.000	0.000	0.000	0.000
366	A	381	ASP	-1	-0.791	-0.883	23.077	-0.309	-0.309	0.000	0.000	0.000	0.000
367	A	382	PHE	0	0.004	-0.011	21.564	0.021	0.021	0.000	0.000	0.000	0.000
368	A	383	GLY	0	-0.007	0.005	24.698	0.006	0.006	0.000	0.000	0.000	0.000
369	A	384	TRP	0	-0.077	-0.027	21.717	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	385	GLY	0	0.017	0.013	22.380	-0.030	-0.030	0.000	0.000	0.000	0.000
371	A	386	ARG	1	0.834	0.892	22.923	0.203	0.203	0.000	0.000	0.000	0.000
372	A	387	PRO	0	-0.046	0.004	19.232	-0.027	-0.027	0.000	0.000	0.000	0.000
373	A	388	ILE	0	-0.050	-0.042	15.043	0.026	0.026	0.000	0.000	0.000	0.000
374	A	389	PHE	0	-0.010	-0.014	15.889	0.027	0.027	0.000	0.000	0.000	0.000
375	A	390	MET	0	-0.005	0.017	17.957	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	391	GLY	0	-0.001	-0.002	17.866	0.028	0.028	0.000	0.000	0.000	0.000
377	A	392	PRO	0	0.000	-0.002	17.591	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	393	GLY	0	0.043	0.015	14.279	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.010	0.006	14.447	0.053	0.053	0.000	0.000	0.000	0.000
380	A	395	ILE	0	-0.045	-0.029	15.164	-0.032	-0.032	0.000	0.000	0.000	0.000
381	A	396	ALA	0	-0.016	-0.004	18.267	0.036	0.036	0.000	0.000	0.000	0.000
382	A	397	TYR	0	0.025	0.004	20.053	0.021	0.021	0.000	0.000	0.000	0.000
383	A	398	GLU	-1	-0.781	-0.875	22.449	0.130	0.130	0.000	0.000	0.000	0.000
384	A	399	GLY	0	0.017	0.006	23.531	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	400	LEU	0	-0.049	-0.008	22.990	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	401	SER	0	0.007	-0.011	23.241	0.002	0.002	0.000	0.000	0.000	0.000
387	A	402	PHE	0	0.011	-0.015	21.574	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	403	ILE	0	0.005	0.004	24.070	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	404	LEU	0	-0.003	0.007	20.209	0.000	0.000	0.000	0.000	0.000	0.000
390	A	405	PRO	0	0.043	0.025	24.771	0.003	0.003	0.000	0.000	0.000	0.000
391	A	406	SER	0	-0.016	-0.035	24.849	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	407	PRO	0	0.004	0.004	21.310	0.011	0.011	0.000	0.000	0.000	0.000
393	A	408	THR	0	-0.013	-0.015	24.141	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	409	ASN	0	-0.043	-0.020	26.778	0.002	0.002	0.000	0.000	0.000	0.000
395	A	410	ASP	-1	-0.708	-0.793	27.744	-0.158	-0.158	0.000	0.000	0.000	0.000
396	A	411	GLY	0	-0.057	-0.044	30.616	0.008	0.008	0.000	0.000	0.000	0.000
397	A	412	SER	0	-0.096	-0.064	26.767	0.006	0.006	0.000	0.000	0.000	0.000
398	A	413	MET	0	-0.008	-0.015	26.577	0.002	0.002	0.000	0.000	0.000	0.000
399	A	414	SER	0	-0.003	0.006	21.789	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	415	VAL	0	-0.009	-0.008	23.467	0.005	0.005	0.000	0.000	0.000	0.000
401	A	416	ALA	0	0.018	0.013	19.166	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	ILE	0	-0.010	-0.013	20.334	0.006	0.006	0.000	0.000	0.000	0.000
403	A	418	SER	0	0.017	0.009	19.608	0.003	0.003	0.000	0.000	0.000	0.000
404	A	419	LEU	0	-0.008	-0.006	20.958	-0.012	-0.012	0.000	0.000	0.000	0.000
405	A	420	GLN	0	0.068	0.036	21.574	0.013	0.013	0.000	0.000	0.000	0.000
406	A	421	GLY	0	0.041	0.002	21.141	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	422	GLU	-1	-0.997	-1.000	21.770	0.155	0.155	0.000	0.000	0.000	0.000
408	A	423	HIS	0	0.065	0.013	25.177	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	424	MET	0	0.007	0.017	19.831	-0.025	-0.025	0.000	0.000	0.000	0.000
410	A	425	LYS	1	0.925	0.973	23.328	-0.165	-0.165	0.000	0.000	0.000	0.000
411	A	426	LEU	0	0.025	0.027	25.062	-0.016	-0.016	0.000	0.000	0.000	0.000
412	A	427	PHE	0	0.006	0.006	24.715	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	428	GLN	0	0.024	0.006	22.073	-0.028	-0.028	0.000	0.000	0.000	0.000
414	A	429	SER	0	-0.044	-0.032	25.957	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	430	PHE	0	0.011	-0.016	29.083	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	431	LEU	0	0.017	0.013	25.921	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	432	TYR	0	-0.080	-0.059	24.402	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	433	ASP	-1	-0.953	-0.947	30.196	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	434	ILE	0	-0.080	-0.044	31.917	-0.001	-0.001	0.000	0.000	0.000	0.000

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