FMO DATABASE

FMODB ID: 6NY4Z

Calculation Name: 1M5Y-A-Xray372

Preferred Name: Chaperone SurA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1M5Y

Chain ID: A

ChEMBL ID: CHEMBL4295570

UniProt ID: P0ABZ6

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	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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5410903.811829
FMO2-HF: Nuclear repulsion	5258957.722834
FMO2-HF: Total energy	-151946.088996
FMO2-MP2: Total energy	-152386.75771

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:25:VAL)

Summations of interaction energy for fragment #1(A:25:VAL)

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.
-0.167	1.235	0.011	-0.587	-0.826	0.002

Interaction energy analysis for fragmet #1(A:25:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.028

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	27	LYS	1	0.932	0.963	3.780	0.314	1.716	0.011	-0.587	-0.826	0.002
4	A	28	VAL	0	-0.009	0.002	6.287	0.331	0.331	0.000	0.000	0.000	0.000
5	A	29	ALA	0	0.056	0.040	9.738	-0.086	-0.086	0.000	0.000	0.000	0.000
6	A	30	ALA	0	0.002	-0.013	12.183	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	31	VAL	0	-0.016	0.005	14.184	0.049	0.049	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.012	-0.005	15.957	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	33	ASN	0	-0.019	-0.010	18.996	0.018	0.018	0.000	0.000	0.000	0.000
10	A	34	ASN	0	-0.058	-0.021	19.631	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.049	0.018	16.161	0.033	0.033	0.000	0.000	0.000	0.000
12	A	36	VAL	0	-0.043	-0.018	11.166	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	37	VAL	0	0.004	0.014	14.147	0.040	0.040	0.000	0.000	0.000	0.000
14	A	38	LEU	0	0.022	0.004	8.042	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.760	-0.863	7.835	-0.473	-0.473	0.000	0.000	0.000	0.000
16	A	40	SER	0	-0.036	-0.034	7.805	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.884	-0.945	9.692	0.268	0.268	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.021	-0.017	12.606	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	43	ASP	-1	-0.928	-0.964	11.064	-0.289	-0.289	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.023	0.014	13.118	0.018	0.018	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.014	-0.010	14.972	0.000	0.000	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.012	0.022	15.751	0.009	0.009	0.000	0.000	0.000	0.000
23	A	47	GLN	0	0.024	-0.001	15.325	0.004	0.004	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.017	0.001	18.076	0.007	0.007	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.031	0.017	20.812	0.002	0.002	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.806	0.878	18.440	0.159	0.159	0.000	0.000	0.000	0.000
27	A	51	LEU	0	-0.001	-0.003	20.338	0.002	0.002	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.048	-0.033	23.654	0.007	0.007	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.001	0.005	25.737	0.003	0.003	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.000	-0.002	25.830	0.002	0.002	0.000	0.000	0.000	0.000
31	A	55	GLN	0	-0.064	-0.035	27.676	0.006	0.006	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.008	0.003	29.646	0.004	0.004	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.869	0.934	31.139	0.037	0.037	0.000	0.000	0.000	0.000
34	A	58	GLN	0	-0.047	-0.022	29.820	0.003	0.003	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.009	0.003	29.331	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	60	LEU	0	0.048	0.023	23.408	0.005	0.005	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.018	-0.008	25.068	0.000	0.000	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.784	-0.860	23.464	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.767	-0.896	18.031	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	64	ALA	0	-0.045	-0.004	19.219	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.014	-0.042	20.518	0.006	0.006	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.015	-0.007	20.762	0.010	0.010	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.814	0.862	12.163	0.343	0.343	0.000	0.000	0.000	0.000
44	A	68	HIS	0	-0.002	0.009	18.792	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.015	-0.018	21.279	0.014	0.014	0.000	0.000	0.000	0.000
46	A	70	ILE	0	-0.037	-0.018	17.401	0.017	0.017	0.000	0.000	0.000	0.000
47	A	71	MET	0	-0.017	-0.010	15.785	0.011	0.011	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.817	-0.897	19.298	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.802	0.891	22.454	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.033	0.011	16.143	0.017	0.017	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.028	-0.018	19.079	0.027	0.027	0.000	0.000	0.000	0.000
52	A	76	MET	0	-0.016	0.005	20.628	0.017	0.017	0.000	0.000	0.000	0.000
53	A	77	ASP	-1	-0.825	-0.901	21.196	0.073	0.073	0.000	0.000	0.000	0.000
54	A	78	GLN	0	-0.007	0.010	16.518	0.020	0.020	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.012	-0.008	20.316	0.013	0.013	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.036	-0.012	23.337	0.006	0.006	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.025	0.013	19.873	0.004	0.004	0.000	0.000	0.000	0.000
58	A	82	GLN	0	-0.007	-0.027	19.098	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	83	MET	0	-0.043	-0.001	23.202	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.063	0.011	26.491	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.037	-0.009	21.519	0.008	0.008	0.000	0.000	0.000	0.000
62	A	86	LYS	1	0.922	0.967	25.649	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.068	-0.021	27.909	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.008	0.015	29.240	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.002	0.002	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.855	0.906	27.992	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	91	ILE	0	0.016	0.027	27.953	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	92	SER	0	0.011	-0.026	28.881	0.015	0.015	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.777	-0.873	27.578	0.145	0.145	0.000	0.000	0.000	0.000
70	A	94	GLU	-1	-0.847	-0.876	30.243	0.078	0.078	0.000	0.000	0.000	0.000
71	A	95	GLN	0	0.046	0.014	31.835	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	96	LEU	0	-0.015	-0.001	25.502	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.752	-0.852	29.582	0.100	0.100	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.024	-0.001	31.396	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	99	ALA	0	0.024	0.014	30.484	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.009	-0.001	26.425	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	101	ALA	0	0.008	0.008	30.522	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.053	-0.030	34.073	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	103	ILE	0	0.015	0.008	28.164	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.021	0.002	32.133	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.945	0.970	33.279	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	106	GLN	0	-0.051	-0.028	34.239	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	107	ASN	0	-0.049	-0.024	31.308	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	108	ASN	0	-0.068	-0.024	34.669	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	109	MET	0	-0.057	-0.021	32.176	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	110	THR	0	0.018	-0.019	36.032	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	LEU	0	0.041	0.011	31.089	0.001	0.001	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.818	-0.890	31.921	0.055	0.055	0.000	0.000	0.000	0.000
89	A	113	GLN	0	0.012	0.014	32.399	0.002	0.002	0.000	0.000	0.000	0.000
90	A	114	MET	0	0.016	0.020	28.934	0.000	0.000	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.883	0.943	26.651	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.027	-0.013	27.704	0.004	0.004	0.000	0.000	0.000	0.000
93	A	117	ARG	1	0.937	0.977	27.538	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.006	0.002	23.667	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.014	-0.002	23.535	0.005	0.005	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.066	-0.022	24.286	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.891	-0.963	23.265	0.022	0.022	0.000	0.000	0.000	0.000
98	A	122	GLY	0	-0.009	0.010	20.481	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.050	-0.022	18.400	0.024	0.024	0.000	0.000	0.000	0.000
100	A	124	ASN	0	0.020	0.003	17.423	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	125	TYR	0	0.054	0.011	19.776	0.009	0.009	0.000	0.000	0.000	0.000
102	A	126	ASN	0	0.027	0.008	20.732	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.022	0.008	15.320	0.004	0.004	0.000	0.000	0.000	0.000
104	A	128	TYR	0	0.059	0.028	18.469	0.003	0.003	0.000	0.000	0.000	0.000
105	A	129	ARG	1	0.786	0.834	21.058	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.039	-0.016	17.970	0.001	0.001	0.000	0.000	0.000	0.000
107	A	131	GLN	0	0.018	0.011	16.829	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	132	ILE	0	0.035	0.017	20.551	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.802	0.866	23.321	-0.167	-0.167	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.856	0.934	15.879	-0.265	-0.265	0.000	0.000	0.000	0.000
111	A	135	GLU	-1	-0.852	-0.932	22.421	0.065	0.065	0.000	0.000	0.000	0.000
112	A	136	MET	0	-0.040	-0.014	24.908	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	137	ILE	0	-0.006	0.000	24.077	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.013	0.021	22.315	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	139	SER	0	-0.036	-0.035	26.859	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	140	GLU	-1	-0.944	-0.980	30.130	0.077	0.077	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.024	0.014	28.533	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	142	ARG	1	0.934	0.978	30.448	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	143	ASN	0	-0.021	-0.014	32.267	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	144	ASN	0	-0.031	-0.013	34.746	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.831	-0.921	32.791	0.054	0.054	0.000	0.000	0.000	0.000
122	A	146	VAL	0	0.025	0.023	34.811	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.893	0.939	37.331	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.834	0.916	38.603	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.779	0.861	37.395	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	150	ILE	0	-0.054	-0.002	40.501	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	151	THR	0	0.020	0.029	43.234	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	ILE	0	-0.030	-0.028	46.560	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.011	0.017	50.056	0.000	0.000	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.034	-0.005	52.805	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	GLN	0	-0.045	-0.031	56.475	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.789	-0.863	50.962	0.013	0.013	0.000	0.000	0.000	0.000
133	A	157	VAL	0	-0.002	-0.010	53.620	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.811	-0.907	56.172	0.013	0.013	0.000	0.000	0.000	0.000
135	A	159	SER	0	0.003	0.004	58.056	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.059	-0.030	53.886	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	161	ALA	0	-0.026	-0.023	57.890	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	GLN	0	-0.013	0.014	60.517	0.000	0.000	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.097	-0.041	57.238	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.019	-0.003	61.419	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	THR	0	0.003	0.007	53.539	0.000	0.000	0.000	0.000	0.000	0.000
142	A	173	GLU	-1	-0.888	-0.932	49.051	0.006	0.006	0.000	0.000	0.000	0.000
143	A	174	LEU	0	0.037	0.004	46.699	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	175	ASN	0	-0.023	-0.016	41.214	0.000	0.000	0.000	0.000	0.000	0.000
145	A	176	LEU	0	-0.008	-0.003	41.762	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	177	SER	0	0.043	0.033	36.481	0.002	0.002	0.000	0.000	0.000	0.000
147	A	178	HIS	0	-0.045	-0.029	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	179	ILE	0	0.017	0.009	34.027	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	180	LEU	0	-0.051	-0.014	34.549	0.002	0.002	0.000	0.000	0.000	0.000
150	A	181	ILE	0	0.056	0.030	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	182	PRO	0	-0.008	-0.007	31.907	0.003	0.003	0.000	0.000	0.000	0.000
152	A	183	LEU	0	-0.054	-0.033	35.246	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	184	PRO	0	-0.003	0.009	35.628	0.002	0.002	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.815	-0.912	37.232	0.007	0.007	0.000	0.000	0.000	0.000
155	A	186	ASN	0	-0.144	-0.076	40.325	0.000	0.000	0.000	0.000	0.000	0.000
156	A	187	PRO	0	-0.020	0.010	39.525	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	188	THR	0	-0.007	-0.040	39.621	0.000	0.000	0.000	0.000	0.000	0.000
158	A	189	SER	0	0.037	-0.005	41.801	0.000	0.000	0.000	0.000	0.000	0.000
159	A	190	ASP	-1	-0.848	-0.894	39.591	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	191	GLN	0	0.023	0.014	35.546	0.000	0.000	0.000	0.000	0.000	0.000
161	A	192	VAL	0	-0.001	-0.001	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	ASN	0	-0.004	-0.010	41.522	0.000	0.000	0.000	0.000	0.000	0.000
163	A	194	GLU	-1	-0.859	-0.923	35.234	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.046	0.026	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	196	GLU	-1	-0.832	-0.905	38.220	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	197	SER	0	-0.039	-0.010	39.191	0.000	0.000	0.000	0.000	0.000	0.000
167	A	198	GLN	0	-0.010	-0.021	33.096	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	199	ALA	0	0.008	0.000	37.718	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	200	ARG	1	0.803	0.868	39.493	0.017	0.017	0.000	0.000	0.000	0.000
170	A	201	ALA	0	0.050	0.030	38.636	0.000	0.000	0.000	0.000	0.000	0.000
171	A	202	ILE	0	0.002	0.014	34.595	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	203	VAL	0	-0.020	-0.024	38.459	0.000	0.000	0.000	0.000	0.000	0.000
173	A	204	ASP	-1	-0.917	-0.951	41.922	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	205	GLN	0	0.012	-0.011	36.050	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	206	ALA	0	-0.017	-0.009	39.466	0.000	0.000	0.000	0.000	0.000	0.000
176	A	207	ARG	1	0.829	0.903	40.684	0.019	0.019	0.000	0.000	0.000	0.000
177	A	208	ASN	0	-0.061	-0.027	42.790	0.002	0.002	0.000	0.000	0.000	0.000
178	A	209	GLY	0	0.008	0.009	42.247	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	210	ALA	0	-0.049	-0.014	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	211	ASP	-1	-0.831	-0.914	34.094	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	212	PHE	0	0.077	0.013	34.835	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	213	GLY	0	0.036	0.041	33.430	0.001	0.001	0.000	0.000	0.000	0.000
183	A	214	LYS	1	0.898	0.930	29.563	0.058	0.058	0.000	0.000	0.000	0.000
184	A	215	LEU	0	-0.033	-0.011	30.441	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	216	ALA	0	0.038	0.015	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	ILE	0	-0.032	-0.014	26.119	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	ALA	0	-0.040	-0.021	27.155	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	219	HIS	0	-0.024	-0.013	28.237	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	220	SER	0	-0.057	-0.036	30.700	0.004	0.004	0.000	0.000	0.000	0.000
190	A	221	ALA	0	0.031	0.018	29.698	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	222	ASP	-1	-0.851	-0.902	30.939	0.001	0.001	0.000	0.000	0.000	0.000
192	A	223	GLN	0	0.038	0.001	27.354	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	224	GLN	0	-0.045	-0.013	29.565	0.003	0.003	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.044	0.041	28.430	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	226	LEU	0	0.000	-0.014	23.205	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	227	ASN	0	-0.024	-0.010	26.982	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	228	GLY	0	0.039	0.030	29.834	0.002	0.002	0.000	0.000	0.000	0.000
198	A	229	GLY	0	0.047	0.011	31.969	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	GLN	0	-0.116	-0.046	33.069	0.003	0.003	0.000	0.000	0.000	0.000
200	A	231	MET	0	-0.002	0.000	35.717	0.003	0.003	0.000	0.000	0.000	0.000
201	A	232	GLY	0	0.018	0.025	38.380	0.003	0.003	0.000	0.000	0.000	0.000
202	A	233	TRP	0	-0.039	-0.034	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	234	GLY	0	0.011	0.004	43.503	0.002	0.002	0.000	0.000	0.000	0.000
204	A	235	ARG	1	0.766	0.840	45.626	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	236	ILE	0	0.053	0.020	48.455	0.001	0.001	0.000	0.000	0.000	0.000
206	A	237	GLN	0	0.026	0.017	50.193	0.001	0.001	0.000	0.000	0.000	0.000
207	A	238	GLU	-1	-0.855	-0.923	47.110	0.013	0.013	0.000	0.000	0.000	0.000
208	A	239	LEU	0	0.017	0.031	44.069	0.001	0.001	0.000	0.000	0.000	0.000
209	A	240	PRO	0	0.029	0.008	43.750	0.001	0.001	0.000	0.000	0.000	0.000
210	A	241	GLY	0	0.043	0.028	47.023	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	242	ILE	0	-0.001	-0.004	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	243	PHE	0	0.007	-0.002	42.293	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	244	ALA	0	0.001	-0.004	47.945	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	245	GLN	0	0.026	0.020	50.881	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	246	ALA	0	0.035	0.031	49.515	0.000	0.000	0.000	0.000	0.000	0.000
216	A	247	LEU	0	-0.015	-0.032	46.498	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	248	SER	0	-0.037	-0.011	50.782	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	THR	0	-0.022	-0.009	53.892	0.000	0.000	0.000	0.000	0.000	0.000
219	A	250	ALA	0	-0.042	-0.007	49.738	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	251	LYS	1	0.879	0.935	50.936	0.009	0.009	0.000	0.000	0.000	0.000
221	A	252	LYS	1	0.830	0.908	46.620	0.010	0.010	0.000	0.000	0.000	0.000
222	A	253	GLY	0	0.019	0.009	45.659	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	254	ASP	-1	-0.844	-0.914	45.478	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	255	ILE	0	-0.038	-0.011	42.020	0.000	0.000	0.000	0.000	0.000	0.000
225	A	256	VAL	0	-0.019	-0.007	44.902	0.000	0.000	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.019	0.004	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	258	PRO	0	0.035	0.015	42.736	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	ILE	0	-0.009	-0.001	43.991	0.001	0.001	0.000	0.000	0.000	0.000
229	A	260	ARG	1	0.906	0.973	43.103	0.006	0.006	0.000	0.000	0.000	0.000
230	A	261	SER	0	-0.064	-0.064	42.039	0.000	0.000	0.000	0.000	0.000	0.000
231	A	262	GLY	0	0.017	-0.001	42.783	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.002	0.004	36.445	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	GLY	0	0.033	0.027	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	265	PHE	0	-0.031	-0.020	39.055	0.002	0.002	0.000	0.000	0.000	0.000
235	A	266	HIS	1	0.787	0.877	38.910	0.001	0.001	0.000	0.000	0.000	0.000
236	A	267	ILE	0	0.004	0.017	38.118	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	LEU	0	-0.008	-0.018	39.932	0.001	0.001	0.000	0.000	0.000	0.000
238	A	269	LYS	1	0.927	0.984	40.307	0.021	0.021	0.000	0.000	0.000	0.000
239	A	270	VAL	0	0.011	0.005	42.383	0.002	0.002	0.000	0.000	0.000	0.000
240	A	271	ASN	0	-0.004	-0.012	39.167	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	272	ASP	-1	-0.819	-0.919	43.282	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	273	LEU	0	-0.018	-0.004	46.293	0.001	0.001	0.000	0.000	0.000	0.000
243	A	274	ARG	1	0.827	0.922	46.366	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	275	GLY	0	0.042	0.010	51.732	0.000	0.000	0.000	0.000	0.000	0.000
245	A	276	GLU	-1	-0.770	-0.856	53.614	0.005	0.005	0.000	0.000	0.000	0.000
246	A	277	SER	0	-0.031	-0.011	52.113	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	LYN	0	-0.012	0.017	54.976	0.001	0.001	0.000	0.000	0.000	0.000
248	A	279	ASN	0	-0.003	-0.022	57.763	0.000	0.000	0.000	0.000	0.000	0.000
249	A	280	ILE	0	0.014	0.008	57.170	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	SER	0	0.023	0.028	60.769	0.000	0.000	0.000	0.000	0.000	0.000
251	A	282	VAL	0	0.030	0.030	63.055	0.000	0.000	0.000	0.000	0.000	0.000
252	A	283	THR	0	-0.007	-0.003	65.647	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	GLU	-1	-0.834	-0.910	68.290	0.010	0.010	0.000	0.000	0.000	0.000
254	A	285	VAL	0	-0.007	-0.017	71.629	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	286	HIS	0	-0.044	-0.023	75.231	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	ALA	0	0.003	-0.008	77.867	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	ARG	1	0.853	0.906	80.644	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	289	HIS	0	-0.078	-0.060	81.691	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	290	ILE	0	-0.002	-0.010	84.646	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	LEU	0	-0.048	-0.013	82.507	0.000	0.000	0.000	0.000	0.000	0.000
261	A	292	LEU	0	0.002	0.000	86.335	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	LYS	1	0.897	0.960	82.422	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	294	PRO	0	0.005	0.013	86.588	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	SER	0	-0.020	-0.022	88.417	0.000	0.000	0.000	0.000	0.000	0.000
265	A	296	PRO	0	-0.001	-0.021	90.121	0.000	0.000	0.000	0.000	0.000	0.000
266	A	297	ILE	0	-0.013	0.015	93.289	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	MET	0	-0.083	-0.036	91.244	0.000	0.000	0.000	0.000	0.000	0.000
268	A	299	THR	0	0.062	0.006	92.802	0.000	0.000	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.742	-0.873	89.301	0.007	0.007	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.814	-0.876	92.169	0.005	0.005	0.000	0.000	0.000	0.000
271	A	302	GLN	0	0.001	0.024	95.577	0.000	0.000	0.000	0.000	0.000	0.000
272	A	303	ALA	0	-0.010	-0.002	91.099	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	ARG	1	0.764	0.858	91.681	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	305	VAL	0	0.058	0.023	93.278	0.000	0.000	0.000	0.000	0.000	0.000
275	A	306	LYS	1	0.813	0.931	95.050	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	307	LEU	0	-0.002	-0.004	89.464	0.000	0.000	0.000	0.000	0.000	0.000
277	A	308	GLU	-1	-0.837	-0.920	93.866	0.005	0.005	0.000	0.000	0.000	0.000
278	A	309	GLN	0	-0.044	-0.024	96.159	0.000	0.000	0.000	0.000	0.000	0.000
279	A	310	ILE	0	-0.006	0.000	93.927	0.000	0.000	0.000	0.000	0.000	0.000
280	A	311	ALA	0	0.023	0.005	93.584	0.000	0.000	0.000	0.000	0.000	0.000
281	A	312	ALA	0	0.002	0.003	95.017	0.000	0.000	0.000	0.000	0.000	0.000
282	A	313	ASP	-1	-0.868	-0.927	98.470	0.005	0.005	0.000	0.000	0.000	0.000
283	A	314	ILE	0	-0.058	-0.029	92.182	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	LYS	1	0.862	0.927	92.190	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	316	SER	0	-0.038	-0.026	96.980	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	GLY	0	-0.018	0.002	98.900	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	LYS	1	0.911	0.974	99.954	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	319	THR	0	0.003	-0.005	96.147	0.000	0.000	0.000	0.000	0.000	0.000
289	A	320	THR	0	0.038	0.018	93.793	0.000	0.000	0.000	0.000	0.000	0.000
290	A	321	PHE	0	0.059	0.023	86.703	0.000	0.000	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.013	0.007	89.252	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	ALA	0	-0.020	-0.005	90.210	0.000	0.000	0.000	0.000	0.000	0.000
293	A	324	ALA	0	0.041	0.012	92.898	0.000	0.000	0.000	0.000	0.000	0.000
294	A	325	ALA	0	0.001	0.003	87.581	0.000	0.000	0.000	0.000	0.000	0.000
295	A	326	LYS	1	0.832	0.909	87.754	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	327	GLU	-1	-0.949	-0.957	90.139	0.007	0.007	0.000	0.000	0.000	0.000
297	A	328	PHE	0	0.011	-0.015	91.863	0.000	0.000	0.000	0.000	0.000	0.000
298	A	329	SER	0	0.016	0.031	85.429	0.000	0.000	0.000	0.000	0.000	0.000
299	A	330	GLN	0	0.027	0.008	86.818	0.000	0.000	0.000	0.000	0.000	0.000
300	A	331	ASP	-1	-0.807	-0.877	80.903	0.010	0.010	0.000	0.000	0.000	0.000
301	A	332	PRO	0	-0.022	-0.011	81.374	0.000	0.000	0.000	0.000	0.000	0.000
302	A	333	GLY	0	0.002	-0.007	79.243	0.000	0.000	0.000	0.000	0.000	0.000
303	A	334	SER	0	0.005	-0.013	80.011	0.000	0.000	0.000	0.000	0.000	0.000
304	A	335	ALA	0	0.017	0.016	81.906	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	ASN	0	0.002	-0.021	84.092	0.000	0.000	0.000	0.000	0.000	0.000
306	A	337	GLN	0	-0.038	-0.003	78.937	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	GLY	0	-0.001	0.005	84.276	0.000	0.000	0.000	0.000	0.000	0.000
308	A	339	GLY	0	0.039	-0.006	84.853	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.893	-0.930	80.204	0.008	0.008	0.000	0.000	0.000	0.000
310	A	341	LEU	0	0.011	0.000	77.586	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	GLY	0	-0.005	0.016	76.045	0.000	0.000	0.000	0.000	0.000	0.000
312	A	343	TRP	0	-0.062	-0.039	72.719	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	ALA	0	0.028	0.016	71.010	0.001	0.001	0.000	0.000	0.000	0.000
314	A	345	THR	0	-0.001	-0.021	66.731	0.000	0.000	0.000	0.000	0.000	0.000
315	A	346	PRO	0	0.017	0.010	70.078	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	ASP	-1	-0.852	-0.929	67.673	0.010	0.010	0.000	0.000	0.000	0.000
317	A	348	ILE	0	-0.020	-0.001	67.104	0.000	0.000	0.000	0.000	0.000	0.000
318	A	349	PHE	0	0.000	0.016	70.652	0.000	0.000	0.000	0.000	0.000	0.000
319	A	350	ASP	-1	-0.728	-0.859	73.586	0.009	0.009	0.000	0.000	0.000	0.000
320	A	351	PRO	0	-0.018	-0.009	74.236	0.000	0.000	0.000	0.000	0.000	0.000
321	A	352	ALA	0	0.044	0.025	75.793	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	PHE	0	0.015	-0.007	77.768	0.000	0.000	0.000	0.000	0.000	0.000
323	A	354	ARG	1	0.868	0.940	71.580	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	355	ASP	-1	-0.827	-0.877	77.032	0.005	0.005	0.000	0.000	0.000	0.000
325	A	356	ALA	0	-0.003	-0.010	78.679	0.000	0.000	0.000	0.000	0.000	0.000
326	A	357	LEU	0	-0.013	-0.007	76.863	0.000	0.000	0.000	0.000	0.000	0.000
327	A	358	THR	0	-0.071	-0.044	76.623	0.000	0.000	0.000	0.000	0.000	0.000
328	A	359	ARG	1	0.745	0.852	78.886	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	360	LEU	0	-0.046	-0.002	82.128	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.031	-0.031	82.462	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	LYS	1	0.882	0.919	78.428	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	363	GLY	0	-0.001	0.004	84.009	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	GLN	0	-0.014	0.021	86.140	0.000	0.000	0.000	0.000	0.000	0.000
334	A	365	MET	0	-0.007	0.001	86.473	0.000	0.000	0.000	0.000	0.000	0.000
335	A	366	SER	0	-0.018	-0.031	86.258	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	ALA	0	0.010	0.008	88.406	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	PRO	0	-0.009	-0.005	88.728	0.000	0.000	0.000	0.000	0.000	0.000
338	A	369	VAL	0	-0.024	0.002	83.257	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	HIS	0	0.002	-0.010	85.356	0.000	0.000	0.000	0.000	0.000	0.000
340	A	371	SER	0	0.002	-0.012	80.275	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.063	-0.062	77.465	0.000	0.000	0.000	0.000	0.000	0.000
342	A	373	PHE	0	-0.007	-0.004	74.919	0.000	0.000	0.000	0.000	0.000	0.000
343	A	374	GLY	0	-0.032	-0.026	81.031	0.000	0.000	0.000	0.000	0.000	0.000
344	A	375	TRP	0	-0.016	-0.001	84.438	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	HIS	0	0.027	-0.003	82.103	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	LEU	0	-0.032	0.006	86.539	0.000	0.000	0.000	0.000	0.000	0.000
347	A	378	ILE	0	0.035	0.013	81.840	0.000	0.000	0.000	0.000	0.000	0.000
348	A	379	GLU	-1	-0.818	-0.887	84.445	0.006	0.006	0.000	0.000	0.000	0.000
349	A	380	LEU	0	0.018	0.021	78.725	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	LEU	0	-0.009	0.005	81.751	0.000	0.000	0.000	0.000	0.000	0.000
351	A	382	ASP	-1	-0.805	-0.907	78.677	0.006	0.006	0.000	0.000	0.000	0.000
352	A	383	THR	0	-0.056	-0.036	74.618	0.000	0.000	0.000	0.000	0.000	0.000
353	A	384	ARG	1	0.837	0.920	70.655	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	385	ASN	0	-0.063	-0.050	67.372	0.000	0.000	0.000	0.000	0.000	0.000
355	A	386	VAL	0	0.006	0.006	63.581	0.000	0.000	0.000	0.000	0.000	0.000
356	A	395	ASP	-1	-0.832	-0.918	54.071	0.017	0.017	0.000	0.000	0.000	0.000
357	A	396	ARG	1	0.819	0.880	49.278	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	397	ALA	0	0.042	0.017	52.039	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	TYR	0	0.107	0.044	52.710	0.000	0.000	0.000	0.000	0.000	0.000
360	A	399	ARG	1	0.902	0.951	44.678	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	400	MET	0	0.006	0.007	47.836	0.000	0.000	0.000	0.000	0.000	0.000
362	A	401	LEU	0	-0.026	0.008	47.950	0.000	0.000	0.000	0.000	0.000	0.000
363	A	402	MET	0	0.046	0.018	46.177	0.000	0.000	0.000	0.000	0.000	0.000
364	A	403	ASN	0	-0.043	-0.016	43.004	0.001	0.001	0.000	0.000	0.000	0.000
365	A	404	ARG	1	0.873	0.918	43.093	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	405	LYS	1	0.799	0.881	43.723	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	406	PHE	0	-0.007	-0.006	36.603	0.000	0.000	0.000	0.000	0.000	0.000
368	A	407	SER	0	-0.008	0.000	39.160	0.001	0.001	0.000	0.000	0.000	0.000
369	A	408	GLU	-1	-0.785	-0.861	38.690	0.005	0.005	0.000	0.000	0.000	0.000
370	A	409	GLU	-1	-0.793	-0.886	39.218	0.021	0.021	0.000	0.000	0.000	0.000
371	A	410	ALA	0	-0.026	-0.016	35.173	0.002	0.002	0.000	0.000	0.000	0.000
372	A	411	ALA	0	-0.041	-0.014	34.437	0.001	0.001	0.000	0.000	0.000	0.000
373	A	412	SER	0	0.026	-0.003	34.565	0.000	0.000	0.000	0.000	0.000	0.000
374	A	413	TRP	0	0.039	0.022	30.565	0.002	0.002	0.000	0.000	0.000	0.000
375	A	414	MET	0	-0.035	-0.036	30.239	0.004	0.004	0.000	0.000	0.000	0.000
376	A	415	GLN	0	-0.001	0.010	30.264	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	GLU	-1	-0.744	-0.872	31.507	0.027	0.027	0.000	0.000	0.000	0.000
378	A	417	GLN	0	-0.011	0.008	28.324	0.006	0.006	0.000	0.000	0.000	0.000
379	A	418	ARG	1	0.817	0.885	24.256	0.011	0.011	0.000	0.000	0.000	0.000
380	A	419	ALA	0	-0.036	-0.010	27.278	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	420	SER	0	-0.059	-0.043	29.698	0.000	0.000	0.000	0.000	0.000	0.000
382	A	421	ALA	0	-0.020	0.002	24.314	0.005	0.005	0.000	0.000	0.000	0.000
383	A	422	TYR	0	0.003	0.003	19.677	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	423	VAL	0	0.023	-0.001	19.709	0.011	0.011	0.000	0.000	0.000	0.000
385	A	424	LYS	1	0.866	0.940	17.694	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	425	ILE	0	0.070	0.034	16.427	0.002	0.002	0.000	0.000	0.000	0.000
387	A	426	LEU	0	-0.050	-0.006	11.368	0.007	0.007	0.000	0.000	0.000	0.000
388	A	427	SER	0	-0.040	-0.020	12.334	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)