FMO DATABASE

FMODB ID: 176MZ

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	OptH
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	-7476668.297863
FMO2-HF: Nuclear repulsion	7313191.090769
FMO2-HF: Total energy	-163477.207095
FMO2-MP2: Total energy	-163954.188257

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.
-16.334	-9.914	2.582	-2.984	-6.016	0.013

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 : 0.061 / q_NPA : 0.017

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	0.000	-0.013	3.804	-2.225	-0.611	-0.006	-0.785	-0.822	0.003
4	A	4	GLU	-1	-0.959	-0.976	6.402	-0.172	-0.172	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.000	-0.010	9.138	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.826	0.918	11.386	0.475	0.475	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.874	-0.932	14.635	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.004	-0.013	17.537	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.033	-0.009	20.034	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.022	0.009	23.467	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.011	-0.015	24.907	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.957	0.987	27.552	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.014	-0.014	31.259	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.003	0.006	33.512	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.053	-0.023	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.915	-0.957	37.642	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.045	-0.028	37.123	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.017	-0.004	40.003	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.052	0.040	41.091	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.846	0.876	41.740	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.024	0.028	41.348	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.037	-0.020	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.084	0.031	40.203	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.040	0.020	36.380	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.012	-0.001	39.863	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.056	0.004	40.011	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.003	-0.004	38.001	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.806	-0.884	35.948	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.003	0.003	35.363	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.038	-0.003	35.946	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.031	0.011	31.300	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.006	-0.009	27.238	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.012	-0.011	26.464	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.016	0.009	23.308	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.068	-0.033	24.409	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.053	-0.021	20.558	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.006	0.018	17.679	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.008	-0.005	18.937	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.040	0.017	13.031	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.012	0.002	16.246	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.048	0.016	9.860	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.013	-0.017	15.107	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.858	0.919	12.946	0.301	0.301	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.014	0.022	14.942	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	0.000	17.768	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.016	-0.003	20.524	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.035	-0.018	21.930	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.046	0.010	21.629	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.007	0.005	21.476	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.012	-0.005	15.857	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.022	0.001	17.851	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.831	-0.903	19.303	-0.165	-0.165	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.069	0.031	19.166	0.022	0.022	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.873	0.957	21.042	0.105	0.105	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.016	0.000	24.676	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.011	0.001	19.976	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.883	0.933	21.403	0.128	0.128	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.839	-0.939	25.312	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.051	-0.015	26.747	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.030	-0.019	23.994	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.021	0.009	27.552	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.942	0.963	30.406	0.057	0.057	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.083	0.038	29.780	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.086	-0.047	28.359	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.021	0.019	32.368	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.019	-0.007	34.960	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.005	-0.007	32.766	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.083	0.040	33.587	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.014	-0.008	34.559	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.021	-0.007	28.760	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.045	-0.014	30.117	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.045	0.034	31.756	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.840	0.911	29.018	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.004	0.008	31.419	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.967	0.984	34.705	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.937	35.736	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.811	-0.901	40.770	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.944	-0.974	44.344	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.943	-0.959	46.454	0.023	0.023	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.075	-0.032	42.756	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.858	0.917	41.218	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.064	-0.031	34.851	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.926	-0.973	38.866	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.038	-0.019	34.823	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.886	-0.942	37.194	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.093	-0.045	36.806	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.064	0.015	35.366	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.017	0.017	35.039	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.915	-0.974	31.827	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.038	-0.021	29.814	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.037	-0.010	24.148	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	0.004	20.547	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.009	-0.009	19.817	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.014	0.005	14.800	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.825	-0.892	15.463	-0.149	-0.149	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.026	0.007	10.267	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.861	-0.936	9.024	-0.647	-0.647	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.007	-0.006	3.541	-0.808	-0.533	0.010	-0.084	-0.200	0.000
99	A	99	ASP	-1	-0.854	-0.931	2.547	-2.506	-1.878	1.007	-0.326	-1.309	-0.001
100	A	100	GLY	0	0.019	0.026	2.705	-3.024	-1.329	0.616	-0.913	-1.397	-0.002
101	A	101	VAL	0	-0.052	-0.051	3.158	1.713	1.559	0.081	0.433	-0.359	-0.001
102	A	102	VAL	0	0.022	0.002	6.345	0.152	0.152	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.835	-0.917	9.038	-0.277	-0.277	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.884	-0.929	3.915	-3.570	-3.193	0.003	-0.094	-0.286	0.000
105	A	105	PHE	0	-0.034	-0.031	6.041	0.343	0.343	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.017	0.002	8.986	0.079	0.079	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.917	-0.967	11.992	0.081	0.081	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.044	-0.022	11.771	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.048	0.026	13.798	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.025	0.008	13.221	0.072	0.072	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.007	-0.019	10.140	0.032	0.032	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.021	-0.008	10.340	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.853	-0.913	4.322	3.469	3.652	0.000	-0.022	-0.162	0.000
114	A	114	LEU	0	0.014	0.007	8.169	0.182	0.182	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.862	0.936	10.622	-0.382	-0.382	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.772	0.868	2.649	-11.594	-9.792	0.871	-1.193	-1.481	0.014
117	A	117	LEU	0	-0.008	-0.002	7.629	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.061	-0.018	11.021	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.035	0.025	14.214	0.041	0.041	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.012	-0.007	15.506	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.025	-0.020	17.277	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.794	-0.883	21.092	0.106	0.106	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.082	-0.040	20.887	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.046	-0.031	25.220	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.018	-0.021	26.066	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.012	0.021	29.868	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.045	-0.030	31.032	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.005	0.002	32.117	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.040	-0.008	29.232	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.029	-0.022	25.770	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.029	0.016	25.375	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.014	-0.008	26.628	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.014	-0.007	23.373	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.027	0.000	19.738	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.004	-0.016	19.262	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.028	-0.006	10.963	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.025	0.015	14.894	0.015	0.015	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.017	-0.001	8.107	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.002	-0.022	11.142	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.013	-0.022	5.683	-0.165	-0.165	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.897	0.956	5.626	1.963	1.963	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.050	-0.039	8.664	0.134	0.134	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.026	0.021	11.169	0.126	0.126	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.035	-0.011	12.006	0.081	0.081	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.035	0.017	11.907	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.006	0.004	11.188	0.045	0.045	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.017	0.011	13.036	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.020	0.009	15.105	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.029	-0.016	15.942	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.040	0.008	19.398	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.015	0.021	21.193	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	ARG	0	0.056	0.028	24.944	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.005	-0.025	27.117	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.006	0.003	29.386	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.038	0.024	30.216	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.010	0.000	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.765	-0.824	30.501	0.032	0.032	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.068	0.016	27.888	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.035	-0.022	28.726	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.035	0.006	31.438	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.018	0.000	27.777	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	-0.015	24.725	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.048	-0.009	27.780	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.028	0.020	26.318	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.007	0.000	23.017	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.023	0.004	26.157	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.002	0.016	28.108	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.004	-0.012	21.162	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.058	-0.047	25.393	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.818	-0.932	26.938	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.055	-0.008	30.230	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.031	-0.010	26.384	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.784	0.899	28.379	0.055	0.055	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.044	-0.021	30.335	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.057	-0.022	33.063	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.853	-0.922	34.290	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.044	-0.043	34.077	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.047	-0.009	34.852	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.001	-0.008	36.818	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.005	-0.002	37.341	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.017	0.015	36.152	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.007	0.010	38.242	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.005	-0.026	37.687	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.821	-0.883	41.028	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.873	0.942	34.986	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.079	-0.050	42.515	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.021	-0.017	44.535	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.078	-0.045	41.126	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.932	0.974	45.225	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.005	0.018	47.753	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.809	0.879	49.009	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.917	-0.926	52.721	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.006	-0.017	55.409	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.012	-0.004	51.302	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.068	-0.040	53.201	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.004	-0.004	49.927	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.021	-0.022	51.249	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.022	-0.003	48.629	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.010	0.011	47.869	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.018	0.025	43.590	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.033	0.018	41.394	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.847	-0.906	38.424	0.037	0.037	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.014	-0.012	38.062	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.003	-0.005	40.139	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.020	0.019	37.872	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.057	-0.033	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.016	0.017	38.765	0.003	0.003	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.914	-0.957	17.801	0.235	0.235	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.035	-0.021	18.253	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.003	0.007	17.214	0.023	0.023	0.000	0.000	0.000	0.000
211	A	226	VAL	0	-0.007	-0.026	15.701	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.036	-0.012	16.499	0.003	0.003	0.000	0.000	0.000	0.000
213	A	228	ILE	0	0.030	0.014	17.072	0.000	0.000	0.000	0.000	0.000	0.000
214	A	229	PHE	0	0.030	0.030	19.609	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	230	LYS	1	0.951	0.993	22.509	0.033	0.033	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.043	0.059	24.195	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	232	THR	0	0.047	0.002	27.948	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.958	0.985	29.839	0.027	0.027	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.912	-0.970	33.038	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	235	GLN	0	0.089	0.046	29.360	0.001	0.001	0.000	0.000	0.000	0.000
221	A	236	ILE	0	0.026	0.022	30.427	0.003	0.003	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.038	-0.014	34.199	0.002	0.002	0.000	0.000	0.000	0.000
223	A	238	ALA	0	0.007	0.000	36.764	0.001	0.001	0.000	0.000	0.000	0.000
224	A	239	LEU	0	0.017	0.004	33.642	0.001	0.001	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.940	0.965	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	241	ALA	0	-0.057	-0.026	39.630	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	LYS	1	1.005	0.989	38.124	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.048	-0.020	42.470	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.959	0.992	44.561	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.924	-0.965	43.131	0.016	0.016	0.000	0.000	0.000	0.000
231	A	246	ASP	-1	-0.883	-0.934	47.235	0.016	0.016	0.000	0.000	0.000	0.000
232	A	247	GLY	0	-0.017	0.005	50.457	0.000	0.000	0.000	0.000	0.000	0.000
233	A	248	ASN	0	-0.055	-0.016	46.971	0.000	0.000	0.000	0.000	0.000	0.000
234	A	249	THR	0	-0.011	-0.014	50.440	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.008	0.002	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	251	SER	0	-0.057	-0.021	45.868	0.000	0.000	0.000	0.000	0.000	0.000
237	A	252	TYR	0	0.072	0.035	41.982	0.001	0.001	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.047	-0.041	39.709	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	254	SER	0	0.029	-0.016	35.857	0.001	0.001	0.000	0.000	0.000	0.000
240	A	255	TYR	0	0.030	0.028	32.066	0.002	0.002	0.000	0.000	0.000	0.000
241	A	256	GLU	-1	-0.781	-0.889	35.341	0.020	0.020	0.000	0.000	0.000	0.000
242	A	257	MET	0	-0.010	-0.001	37.382	0.003	0.003	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.005	0.004	29.798	0.002	0.002	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.009	0.006	32.554	0.004	0.004	0.000	0.000	0.000	0.000
245	A	260	GLY	0	0.031	0.004	33.624	0.004	0.004	0.000	0.000	0.000	0.000
246	A	261	HIS	0	-0.065	-0.045	31.843	0.003	0.003	0.000	0.000	0.000	0.000
247	A	262	VAL	0	0.017	0.008	28.690	0.003	0.003	0.000	0.000	0.000	0.000
248	A	263	TRP	0	-0.030	-0.036	31.274	0.003	0.003	0.000	0.000	0.000	0.000
249	A	264	ARG	1	0.898	0.939	33.408	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	265	CYS	0	-0.026	0.006	30.503	0.000	0.000	0.000	0.000	0.000	0.000
251	A	266	ALA	0	-0.005	-0.006	29.683	0.004	0.004	0.000	0.000	0.000	0.000
252	A	267	CYS	0	-0.068	-0.030	30.713	0.003	0.003	0.000	0.000	0.000	0.000
253	A	268	LYS	1	0.981	0.989	34.001	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	269	ALA	0	-0.089	-0.039	29.101	0.000	0.000	0.000	0.000	0.000	0.000
255	A	270	ARG	1	0.846	0.891	27.927	-0.080	-0.080	0.000	0.000	0.000	0.000
256	A	271	GLY	0	-0.030	0.014	31.277	0.002	0.002	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.044	-0.027	33.967	0.001	0.001	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.856	-0.920	36.878	0.049	0.049	0.000	0.000	0.000	0.000
259	A	274	VAL	0	-0.018	-0.023	40.597	0.000	0.000	0.000	0.000	0.000	0.000
260	A	275	ASP	-1	-0.929	-0.969	43.302	0.040	0.040	0.000	0.000	0.000	0.000
261	A	276	GLN	0	0.076	0.042	36.698	0.000	0.000	0.000	0.000	0.000	0.000
262	A	277	GLY	0	-0.030	-0.001	40.769	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.024	0.005	35.315	0.003	0.003	0.000	0.000	0.000	0.000
264	A	279	LYS	1	0.948	0.963	36.604	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	280	LEU	0	0.007	0.019	32.646	0.005	0.005	0.000	0.000	0.000	0.000
266	A	281	TYR	0	0.002	-0.023	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	282	ILE	0	0.021	0.009	32.626	0.004	0.004	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.003	0.006	31.683	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	284	THR	0	-0.035	-0.029	33.638	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	285	ASP	-1	-0.880	-0.926	35.581	0.019	0.019	0.000	0.000	0.000	0.000
271	A	286	GLY	0	0.053	0.012	37.030	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	287	ARG	1	0.796	0.866	34.723	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.004	0.004	40.650	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	289	ARG	1	0.828	0.915	40.488	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.026	0.030	43.574	0.000	0.000	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.850	0.944	46.415	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	292	PRO	0	0.050	0.012	49.904	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	SER	0	0.016	0.003	45.006	0.001	0.001	0.000	0.000	0.000	0.000
279	A	294	LEU	0	-0.031	-0.013	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	295	PRO	0	0.024	0.017	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	296	PRO	0	0.012	0.002	41.088	0.001	0.001	0.000	0.000	0.000	0.000
282	A	297	GLY	0	0.049	0.025	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	298	TYR	0	-0.026	0.003	38.300	0.000	0.000	0.000	0.000	0.000	0.000
284	A	299	PHE	0	0.021	0.012	32.194	0.001	0.001	0.000	0.000	0.000	0.000
285	A	300	GLY	0	0.033	-0.006	35.600	0.000	0.000	0.000	0.000	0.000	0.000
286	A	301	ASN	0	-0.079	-0.030	33.011	0.004	0.004	0.000	0.000	0.000	0.000
287	A	302	VAL	0	0.006	0.002	35.589	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.028	-0.001	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.067	0.033	35.859	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	THR	0	-0.038	-0.035	35.647	0.004	0.004	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.055	0.033	37.506	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	307	THR	0	-0.022	-0.020	37.439	0.004	0.004	0.000	0.000	0.000	0.000
293	A	308	PRO	0	-0.004	0.022	37.888	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	309	ILE	0	0.006	-0.013	39.331	0.003	0.003	0.000	0.000	0.000	0.000
295	A	310	ALA	0	-0.064	-0.043	40.469	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	311	ILE	0	0.059	0.045	41.390	0.002	0.002	0.000	0.000	0.000	0.000
297	A	312	ALA	0	0.038	-0.004	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	313	GLY	0	0.045	0.024	40.324	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.908	-0.965	43.208	0.028	0.028	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.046	-0.043	37.616	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	316	GLU	-1	-0.944	-0.964	37.982	0.041	0.041	0.000	0.000	0.000	0.000
302	A	317	PHE	0	-0.054	-0.028	40.170	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	318	LYS	1	0.885	0.989	43.180	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	319	PRO	0	0.064	0.038	42.244	0.002	0.002	0.000	0.000	0.000	0.000
305	A	320	VAL	0	0.012	-0.008	37.647	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	TRP	0	-0.021	-0.033	40.122	0.002	0.002	0.000	0.000	0.000	0.000
307	A	322	TYR	0	0.033	0.022	42.710	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	323	ALA	0	0.059	0.027	38.424	0.000	0.000	0.000	0.000	0.000	0.000
309	A	324	ALA	0	-0.012	-0.011	39.456	0.001	0.001	0.000	0.000	0.000	0.000
310	A	325	SER	0	-0.039	-0.019	40.388	0.000	0.000	0.000	0.000	0.000	0.000
311	A	326	LYS	1	0.953	0.989	41.220	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	327	ILE	0	-0.050	-0.022	36.140	0.001	0.001	0.000	0.000	0.000	0.000
313	A	328	HIS	0	-0.065	-0.027	40.228	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	329	ASP	-1	-0.845	-0.923	42.815	0.020	0.020	0.000	0.000	0.000	0.000
315	A	330	ALA	0	-0.085	-0.039	41.214	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	LEU	0	0.003	-0.027	37.863	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	ALA	0	-0.037	-0.009	42.027	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.895	0.960	42.809	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	334	MET	0	-0.066	0.005	40.101	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	ASP	-1	-0.790	-0.907	44.461	0.015	0.015	0.000	0.000	0.000	0.000
321	A	336	ASN	0	0.041	0.013	46.999	0.001	0.001	0.000	0.000	0.000	0.000
322	A	337	ASP	-1	-0.852	-0.923	48.619	0.014	0.014	0.000	0.000	0.000	0.000
323	A	338	TYR	0	-0.029	-0.024	43.160	0.001	0.001	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.047	-0.040	42.512	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.871	0.924	45.546	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	341	SER	0	-0.020	-0.023	48.386	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	ALA	0	0.000	-0.001	43.263	0.001	0.001	0.000	0.000	0.000	0.000
328	A	343	LEU	0	-0.046	-0.023	43.283	0.002	0.002	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.702	-0.847	45.609	0.020	0.020	0.000	0.000	0.000	0.000
330	A	345	TYR	0	-0.022	-0.016	43.891	0.001	0.001	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.056	-0.036	40.821	0.001	0.001	0.000	0.000	0.000	0.000
332	A	347	GLU	-1	-0.887	-0.939	44.649	0.024	0.024	0.000	0.000	0.000	0.000
333	A	348	LEU	0	-0.024	-0.004	47.341	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	GLN	0	-0.084	-0.032	44.041	0.001	0.001	0.000	0.000	0.000	0.000
335	A	350	PRO	0	-0.021	0.003	44.915	0.000	0.000	0.000	0.000	0.000	0.000
336	A	351	ASP	-1	-0.862	-0.953	40.155	0.048	0.048	0.000	0.000	0.000	0.000
337	A	352	LEU	0	0.028	0.010	39.264	0.002	0.002	0.000	0.000	0.000	0.000
338	A	353	LYS	1	0.822	0.913	32.923	-0.056	-0.056	0.000	0.000	0.000	0.000
339	A	354	ALA	0	0.013	0.018	35.559	0.005	0.005	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.050	-0.023	37.347	0.002	0.002	0.000	0.000	0.000	0.000
341	A	356	VAL	0	-0.062	-0.014	31.070	0.001	0.001	0.000	0.000	0.000	0.000
342	A	357	ARG	1	0.885	0.943	31.400	-0.057	-0.057	0.000	0.000	0.000	0.000
343	A	358	GLY	0	0.068	0.035	28.844	0.005	0.005	0.000	0.000	0.000	0.000
344	A	359	ALA	0	-0.015	-0.024	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	360	HIS	0	0.000	0.010	27.405	0.004	0.004	0.000	0.000	0.000	0.000
346	A	361	THR	0	-0.027	-0.032	30.754	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	362	PHE	0	0.011	0.000	27.523	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	363	LYS	1	0.977	1.012	26.563	-0.117	-0.117	0.000	0.000	0.000	0.000
349	A	364	CSO	0	-0.001	0.045	29.209	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	365	PRO	0	0.031	0.008	31.021	0.001	0.001	0.000	0.000	0.000	0.000
351	A	366	ASN	0	-0.016	-0.014	32.581	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	367	LEU	0	0.026	0.030	28.332	0.005	0.005	0.000	0.000	0.000	0.000
353	A	368	GLY	0	0.017	0.015	29.180	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	369	ILE	0	-0.021	-0.003	28.501	0.005	0.005	0.000	0.000	0.000	0.000
355	A	370	THR	0	-0.020	-0.002	27.133	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	371	SER	0	-0.001	-0.002	28.015	0.001	0.001	0.000	0.000	0.000	0.000
357	A	372	TRP	0	0.005	-0.023	21.671	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	373	VAL	0	0.000	-0.008	28.188	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	374	ARG	1	0.941	0.965	30.317	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.045	-0.008	28.018	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	376	PRO	0	0.058	0.047	28.941	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	377	ILE	0	-0.004	-0.046	23.152	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	378	HIS	0	0.001	-0.003	22.488	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	379	ASP	-1	-0.873	-0.941	24.821	-0.040	-0.040	0.000	0.000	0.000	0.000
365	A	380	ALA	0	0.019	0.036	22.949	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	381	ASP	-1	-0.816	-0.891	23.176	-0.106	-0.106	0.000	0.000	0.000	0.000
367	A	382	PHE	0	0.006	-0.006	21.370	0.006	0.006	0.000	0.000	0.000	0.000
368	A	383	GLY	0	-0.011	-0.003	24.788	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	384	TRP	0	-0.071	-0.015	21.792	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	385	GLY	0	0.017	0.010	22.443	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	386	ARG	1	0.860	0.917	23.004	0.054	0.054	0.000	0.000	0.000	0.000
372	A	387	PRO	0	-0.027	0.017	19.376	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	388	ILE	0	-0.063	-0.048	15.121	0.004	0.004	0.000	0.000	0.000	0.000
374	A	389	PHE	0	-0.003	-0.010	16.316	0.010	0.010	0.000	0.000	0.000	0.000
375	A	390	MET	0	-0.003	0.024	18.059	0.001	0.001	0.000	0.000	0.000	0.000
376	A	391	GLY	0	-0.014	-0.009	18.363	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	392	PRO	0	0.002	-0.002	18.356	0.008	0.008	0.000	0.000	0.000	0.000
378	A	393	GLY	0	0.038	0.016	15.095	0.014	0.014	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.005	0.003	15.076	0.045	0.045	0.000	0.000	0.000	0.000
380	A	395	ILE	0	-0.043	-0.030	15.800	-0.046	-0.046	0.000	0.000	0.000	0.000
381	A	396	ALA	0	-0.023	-0.008	18.476	0.014	0.014	0.000	0.000	0.000	0.000
382	A	397	TYR	0	0.019	-0.003	20.245	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	398	GLU	-1	-0.861	-0.917	22.655	0.123	0.123	0.000	0.000	0.000	0.000
384	A	399	GLY	0	-0.011	-0.011	23.575	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	400	LEU	0	-0.045	-0.009	23.705	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	401	SER	0	0.001	-0.008	23.745	0.007	0.007	0.000	0.000	0.000	0.000
387	A	402	PHE	0	0.016	-0.012	22.448	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	403	ILE	0	0.006	0.002	24.807	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	404	LEU	0	0.003	0.006	21.199	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	405	PRO	0	0.039	0.024	25.563	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	406	SER	0	0.013	0.011	25.369	0.000	0.000	0.000	0.000	0.000	0.000
392	A	407	PRO	0	0.027	0.003	21.452	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	THR	0	-0.012	-0.007	24.224	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	409	ASN	0	-0.049	-0.022	26.849	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	410	ASP	-1	-0.759	-0.869	28.012	-0.033	-0.033	0.000	0.000	0.000	0.000
396	A	411	GLY	0	-0.051	-0.043	30.788	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	SER	0	-0.099	-0.047	27.269	0.006	0.006	0.000	0.000	0.000	0.000
398	A	413	MET	0	-0.015	-0.018	27.217	0.002	0.002	0.000	0.000	0.000	0.000
399	A	414	SER	0	-0.008	0.001	22.428	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	415	VAL	0	-0.011	-0.002	24.013	0.002	0.002	0.000	0.000	0.000	0.000
401	A	416	ALA	0	0.016	0.011	19.852	0.004	0.004	0.000	0.000	0.000	0.000
402	A	417	ILE	0	-0.011	-0.017	20.925	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	418	SER	0	0.024	0.009	20.001	0.008	0.008	0.000	0.000	0.000	0.000
404	A	419	LEU	0	-0.012	-0.011	21.248	-0.016	-0.016	0.000	0.000	0.000	0.000
405	A	420	GLN	0	0.093	0.064	21.496	0.008	0.008	0.000	0.000	0.000	0.000
406	A	421	GLY	0	0.023	-0.008	20.811	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	422	GLU	-1	-0.993	-1.000	21.512	0.093	0.093	0.000	0.000	0.000	0.000
408	A	423	HIS	0	0.072	0.018	24.897	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	424	MET	0	0.000	0.017	20.023	-0.014	-0.014	0.000	0.000	0.000	0.000
410	A	425	LYS	1	0.910	0.965	23.180	-0.103	-0.103	0.000	0.000	0.000	0.000
411	A	426	LEU	0	0.030	0.015	25.069	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	427	PHE	0	-0.003	0.003	25.013	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	428	GLN	0	0.009	0.001	22.221	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	429	SER	0	-0.035	-0.015	26.121	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	430	PHE	0	0.016	-0.009	29.150	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	431	LEU	0	0.005	0.001	26.358	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	432	TYR	0	-0.079	-0.089	24.739	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	433	ASP	-1	-0.931	-0.936	30.386	0.019	0.019	0.000	0.000	0.000	0.000
419	A	434	ILE	0	-0.096	-0.051	32.147	-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)