FMO DATABASE

FMODB ID: 2KZMR

Calculation Name: 4IU9-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IU9

Chain ID: B

ChEMBL ID:

UniProt ID: P37758

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7543472.654923
FMO2-HF: Nuclear repulsion	7381160.737655
FMO2-HF: Total energy	-162311.917267
FMO2-MP2: Total energy	-162787.136256

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(B:11:ACE )

Summations of interaction energy for fragment #1(B:11:ACE )

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.
-0.171	1.99	0.089	-0.906	-1.344	-0.002

Interaction energy analysis for fragmet #1(B:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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	B	13	LEU	0	-0.073	-0.017	3.826	1.228	1.996	-0.007	-0.363	-0.399	0.000
4	B	14	ARG	1	0.880	0.920	6.845	0.454	0.454	0.000	0.000	0.000	0.000
5	B	15	ASP	-1	-0.831	-0.887	9.638	-0.206	-0.206	0.000	0.000	0.000	0.000
6	B	16	TRP	0	0.003	0.000	10.691	0.053	0.053	0.000	0.000	0.000	0.000
7	B	17	LYS	1	0.945	0.975	12.765	0.160	0.160	0.000	0.000	0.000	0.000
8	B	18	PRO	0	-0.008	-0.002	15.412	0.032	0.032	0.000	0.000	0.000	0.000
9	B	19	GLU	-1	-0.927	-0.986	17.132	-0.084	-0.084	0.000	0.000	0.000	0.000
10	B	20	ASN	0	0.046	0.011	20.473	0.023	0.023	0.000	0.000	0.000	0.000
11	B	21	PRO	0	0.073	0.031	20.909	0.001	0.001	0.000	0.000	0.000	0.000
12	B	22	ALA	0	0.060	0.043	22.218	0.008	0.008	0.000	0.000	0.000	0.000
13	B	23	PHE	0	0.020	0.009	12.786	0.015	0.015	0.000	0.000	0.000	0.000
14	B	24	TRP	0	0.005	0.006	15.655	0.014	0.014	0.000	0.000	0.000	0.000
15	B	25	GLU	-1	-0.889	-0.966	18.154	0.021	0.021	0.000	0.000	0.000	0.000
16	B	26	ASN	0	-0.008	0.012	19.117	0.020	0.020	0.000	0.000	0.000	0.000
17	B	27	LYS	1	0.918	0.949	11.696	-0.178	-0.178	0.000	0.000	0.000	0.000
18	B	28	GLY	0	0.080	0.040	13.702	-0.027	-0.027	0.000	0.000	0.000	0.000
19	B	29	LYS	1	0.875	0.941	13.923	-0.020	-0.020	0.000	0.000	0.000	0.000
20	B	30	HIS	0	0.016	0.010	14.394	0.016	0.016	0.000	0.000	0.000	0.000
21	B	31	ILE	0	0.005	0.010	8.686	0.049	0.049	0.000	0.000	0.000	0.000
22	B	32	ALA	0	-0.014	-0.008	11.357	0.010	0.010	0.000	0.000	0.000	0.000
23	B	33	ARG	1	0.961	0.972	13.478	-0.040	-0.040	0.000	0.000	0.000	0.000
24	B	34	ARG	1	0.905	0.957	7.268	-0.534	-0.534	0.000	0.000	0.000	0.000
25	B	35	ASN	0	0.009	-0.010	7.709	-0.051	-0.051	0.000	0.000	0.000	0.000
26	B	36	LEU	0	0.007	0.004	11.579	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	37	TRP	0	0.018	0.003	15.319	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	38	ILE	0	0.004	0.001	11.014	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	39	SER	0	-0.023	-0.012	13.810	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	40	VAL	0	0.017	0.008	14.963	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	41	SER	0	-0.032	-0.002	17.205	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	42	CYS	0	-0.015	-0.004	14.990	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	43	LEU	0	-0.018	0.009	17.631	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	44	LEU	0	0.010	0.015	20.118	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	45	LEU	0	0.031	-0.003	19.922	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	46	ALA	0	-0.025	-0.005	20.686	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	47	PHE	0	0.007	-0.014	22.626	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	48	CYS	0	-0.085	0.003	25.463	0.000	0.000	0.000	0.000	0.000	0.000
39	B	49	VAL	0	0.027	0.005	24.340	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	50	TRP	0	-0.061	-0.001	26.445	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	51	MET	0	0.029	0.002	27.955	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	52	LEU	0	0.038	0.038	29.718	0.001	0.001	0.000	0.000	0.000	0.000
43	B	53	PHE	0	0.051	0.008	32.079	0.001	0.001	0.000	0.000	0.000	0.000
44	B	54	SER	0	-0.052	-0.030	34.531	0.001	0.001	0.000	0.000	0.000	0.000
45	B	55	ALA	0	0.001	-0.001	36.031	0.000	0.000	0.000	0.000	0.000	0.000
46	B	56	VAL	0	-0.011	0.006	35.151	0.002	0.002	0.000	0.000	0.000	0.000
47	B	57	THR	0	0.050	0.003	37.989	0.001	0.001	0.000	0.000	0.000	0.000
48	B	58	VAL	0	-0.012	-0.003	40.733	0.000	0.000	0.000	0.000	0.000	0.000
49	B	59	ASN	0	0.015	-0.009	40.473	0.000	0.000	0.000	0.000	0.000	0.000
50	B	60	LEU	0	0.039	0.031	39.659	0.000	0.000	0.000	0.000	0.000	0.000
51	B	61	ASN	0	-0.007	-0.011	42.925	0.001	0.001	0.000	0.000	0.000	0.000
52	B	62	LYS	1	0.837	0.932	45.159	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	63	ILE	0	-0.031	-0.021	41.867	0.001	0.001	0.000	0.000	0.000	0.000
54	B	64	GLY	0	0.018	0.012	45.943	0.001	0.001	0.000	0.000	0.000	0.000
55	B	65	PHE	0	-0.069	-0.020	41.346	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	66	ASN	0	0.036	0.015	46.699	0.001	0.001	0.000	0.000	0.000	0.000
57	B	67	PHE	0	-0.043	-0.024	42.757	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	68	THR	0	0.045	0.015	47.185	0.000	0.000	0.000	0.000	0.000	0.000
59	B	69	THR	0	0.039	-0.005	46.965	0.000	0.000	0.000	0.000	0.000	0.000
60	B	70	ASP	-1	-0.906	-0.955	46.232	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	71	GLN	0	0.063	0.064	44.340	0.000	0.000	0.000	0.000	0.000	0.000
62	B	72	LEU	0	0.018	0.012	42.252	0.000	0.000	0.000	0.000	0.000	0.000
63	B	73	PHE	0	-0.011	-0.019	41.244	0.000	0.000	0.000	0.000	0.000	0.000
64	B	74	LEU	0	0.007	0.017	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	75	LEU	0	-0.022	-0.013	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	76	THR	0	-0.066	-0.032	36.609	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	77	ALA	0	0.020	0.008	36.141	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	78	LEU	0	-0.017	-0.002	35.380	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	79	PRO	0	0.033	0.028	30.889	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	80	SER	0	-0.014	-0.020	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	81	VAL	0	0.011	0.011	32.115	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	82	SER	0	0.001	0.001	28.667	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	83	GLY	0	-0.022	0.006	27.075	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	84	ALA	0	-0.065	-0.053	27.386	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	85	LEU	0	0.021	0.026	29.567	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	86	LEU	0	0.039	0.008	23.953	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	87	ARG	1	0.842	0.918	23.675	0.031	0.031	0.000	0.000	0.000	0.000
78	B	88	VAL	0	0.032	0.008	23.425	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	89	PRO	0	0.016	0.017	23.135	-0.012	-0.012	0.000	0.000	0.000	0.000
80	B	90	TYR	0	0.038	0.003	19.385	-0.023	-0.023	0.000	0.000	0.000	0.000
81	B	91	SER	0	-0.081	-0.023	18.565	-0.024	-0.024	0.000	0.000	0.000	0.000
82	B	92	PHE	0	0.005	-0.014	18.627	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	93	MET	0	0.010	0.016	16.283	-0.022	-0.022	0.000	0.000	0.000	0.000
84	B	94	VAL	0	0.001	0.006	12.718	-0.039	-0.039	0.000	0.000	0.000	0.000
85	B	95	PRO	0	-0.090	-0.033	12.551	-0.096	-0.096	0.000	0.000	0.000	0.000
86	B	96	ILE	0	0.019	0.021	13.405	-0.024	-0.024	0.000	0.000	0.000	0.000
87	B	97	PHE	0	0.008	0.003	10.475	-0.068	-0.068	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.040	0.028	8.174	-0.167	-0.167	0.000	0.000	0.000	0.000
89	B	99	GLY	0	-0.003	-0.017	9.247	0.129	0.129	0.000	0.000	0.000	0.000
90	B	100	ARG	1	0.825	0.925	3.172	-0.677	-0.278	0.046	-0.198	-0.246	-0.001
91	B	101	ARG	1	0.975	0.993	6.030	0.753	0.753	0.000	0.000	0.000	0.000
92	B	102	TRP	0	0.015	0.010	8.563	0.062	0.062	0.000	0.000	0.000	0.000
93	B	103	THR	0	-0.037	-0.022	10.848	0.008	0.008	0.000	0.000	0.000	0.000
94	B	104	VAL	0	0.014	-0.015	8.706	0.029	0.029	0.000	0.000	0.000	0.000
95	B	105	PHE	0	0.047	0.029	11.852	0.006	0.006	0.000	0.000	0.000	0.000
96	B	106	SER	0	-0.112	-0.088	14.096	0.012	0.012	0.000	0.000	0.000	0.000
97	B	107	THR	0	0.005	0.056	15.366	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	108	ALA	0	0.058	0.030	15.899	0.007	0.007	0.000	0.000	0.000	0.000
99	B	109	ILE	0	-0.033	-0.012	17.688	0.000	0.000	0.000	0.000	0.000	0.000
100	B	110	LEU	0	0.021	-0.002	20.262	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	111	ILE	0	0.007	0.008	19.706	0.001	0.001	0.000	0.000	0.000	0.000
102	B	112	ILE	0	0.002	0.015	22.803	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	113	PRO	0	0.011	0.006	24.937	0.001	0.001	0.000	0.000	0.000	0.000
104	B	114	CYS	0	-0.002	0.008	25.805	0.001	0.001	0.000	0.000	0.000	0.000
105	B	115	VAL	0	0.026	-0.001	26.857	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	116	TRP	0	0.004	0.015	28.752	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	117	LEU	0	0.010	-0.003	30.829	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	118	GLY	0	0.009	-0.017	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	119	ILE	0	0.005	-0.001	32.441	0.000	0.000	0.000	0.000	0.000	0.000
110	B	120	ALA	0	-0.034	-0.025	35.129	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	121	VAL	0	-0.020	-0.013	36.803	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	122	GLN	0	0.017	0.022	37.742	0.002	0.002	0.000	0.000	0.000	0.000
113	B	123	ASN	0	0.002	0.002	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	124	PRO	0	0.045	0.016	42.247	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	125	ASN	0	-0.016	-0.017	44.613	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	126	THR	0	-0.021	0.013	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	127	PRO	0	0.042	0.014	41.304	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	128	PHE	0	0.040	0.002	41.122	0.000	0.000	0.000	0.000	0.000	0.000
119	B	129	GLY	0	0.010	0.002	40.343	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	130	ILE	0	0.013	0.011	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	131	PHE	0	0.039	0.002	35.782	0.000	0.000	0.000	0.000	0.000	0.000
122	B	132	ILE	0	0.012	0.030	36.086	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	133	VAL	0	0.012	0.005	32.654	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	134	ILE	0	-0.001	-0.001	31.215	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	135	ALA	0	0.027	0.009	31.207	0.001	0.001	0.000	0.000	0.000	0.000
126	B	136	LEU	0	0.019	0.000	30.690	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	137	LEU	0	-0.039	-0.018	26.926	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	138	CYS	0	-0.019	-0.018	26.489	0.002	0.002	0.000	0.000	0.000	0.000
129	B	139	GLY	0	-0.006	-0.008	27.650	0.001	0.001	0.000	0.000	0.000	0.000
130	B	140	PHE	0	-0.031	-0.017	23.038	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	141	ALA	0	-0.020	0.005	22.727	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	142	GLY	0	0.079	0.039	23.764	0.004	0.004	0.000	0.000	0.000	0.000
133	B	143	ALA	0	-0.050	-0.023	22.797	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	144	ASN	0	0.073	-0.003	19.061	-0.024	-0.024	0.000	0.000	0.000	0.000
135	B	145	PHE	0	0.013	0.013	19.511	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	146	ALA	0	0.033	0.017	20.970	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	147	SER	0	-0.009	-0.001	16.611	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	148	SER	0	0.025	0.015	16.112	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	149	MET	0	-0.037	0.015	17.201	0.007	0.007	0.000	0.000	0.000	0.000
140	B	150	GLY	0	-0.002	0.003	18.108	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	151	ASN	0	-0.012	-0.007	11.070	-0.095	-0.095	0.000	0.000	0.000	0.000
142	B	152	ILE	0	0.005	0.020	13.430	-0.028	-0.028	0.000	0.000	0.000	0.000
143	B	153	SER	0	-0.003	-0.004	15.071	0.007	0.007	0.000	0.000	0.000	0.000
144	B	154	PHE	0	-0.001	-0.006	13.249	0.010	0.010	0.000	0.000	0.000	0.000
145	B	155	PHE	0	-0.005	0.002	8.390	0.016	0.016	0.000	0.000	0.000	0.000
146	B	156	PHE	0	0.016	-0.007	14.128	0.034	0.034	0.000	0.000	0.000	0.000
147	B	157	PRO	0	0.023	0.014	17.741	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	158	LYS	1	0.927	0.973	20.336	0.127	0.127	0.000	0.000	0.000	0.000
149	B	159	ALA	0	0.047	0.019	22.750	0.006	0.006	0.000	0.000	0.000	0.000
150	B	160	LYS	1	0.888	0.935	21.442	0.031	0.031	0.000	0.000	0.000	0.000
151	B	161	GLN	0	-0.009	0.004	19.083	0.015	0.015	0.000	0.000	0.000	0.000
152	B	162	GLY	0	0.033	0.026	22.321	0.001	0.001	0.000	0.000	0.000	0.000
153	B	163	SER	0	0.060	0.005	24.407	0.003	0.003	0.000	0.000	0.000	0.000
154	B	164	ALA	0	-0.018	0.013	19.358	0.006	0.006	0.000	0.000	0.000	0.000
155	B	165	LEU	0	0.020	0.009	19.711	0.004	0.004	0.000	0.000	0.000	0.000
156	B	166	GLY	0	0.038	0.016	22.235	0.005	0.005	0.000	0.000	0.000	0.000
157	B	167	ILE	0	0.000	0.001	21.608	0.005	0.005	0.000	0.000	0.000	0.000
158	B	168	ASN	0	0.003	-0.033	18.290	0.016	0.016	0.000	0.000	0.000	0.000
159	B	169	GLY	0	0.022	-0.012	21.037	0.004	0.004	0.000	0.000	0.000	0.000
160	B	170	GLY	0	-0.024	-0.006	23.622	0.004	0.004	0.000	0.000	0.000	0.000
161	B	171	LEU	0	-0.016	-0.004	22.582	0.005	0.005	0.000	0.000	0.000	0.000
162	B	172	GLY	0	0.033	0.003	23.238	0.005	0.005	0.000	0.000	0.000	0.000
163	B	173	ASN	0	0.010	0.019	23.766	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	174	LEU	0	0.027	0.000	27.208	0.001	0.001	0.000	0.000	0.000	0.000
165	B	175	GLY	0	0.008	0.003	26.555	0.003	0.003	0.000	0.000	0.000	0.000
166	B	176	VAL	0	0.015	0.004	27.434	0.002	0.002	0.000	0.000	0.000	0.000
167	B	177	SER	0	-0.026	-0.011	30.585	0.003	0.003	0.000	0.000	0.000	0.000
168	B	178	VAL	0	0.057	0.031	27.971	0.002	0.002	0.000	0.000	0.000	0.000
169	B	179	MET	0	0.051	0.046	29.379	0.002	0.002	0.000	0.000	0.000	0.000
170	B	180	GLN	0	-0.088	-0.055	31.081	0.001	0.001	0.000	0.000	0.000	0.000
171	B	181	LEU	0	-0.029	-0.014	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	182	VAL	0	-0.021	-0.018	30.134	0.001	0.001	0.000	0.000	0.000	0.000
173	B	183	ALA	0	0.001	-0.007	33.356	0.001	0.001	0.000	0.000	0.000	0.000
174	B	184	PRO	0	-0.029	-0.014	34.722	0.000	0.000	0.000	0.000	0.000	0.000
175	B	185	LEU	0	-0.004	0.003	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	186	VAL	0	-0.008	-0.005	33.411	0.001	0.001	0.000	0.000	0.000	0.000
177	B	187	ILE	0	-0.021	-0.012	36.579	0.001	0.001	0.000	0.000	0.000	0.000
178	B	188	PHE	0	-0.037	0.001	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	189	VAL	0	0.038	0.018	37.629	0.000	0.000	0.000	0.000	0.000	0.000
180	B	190	PRO	0	0.043	0.029	38.499	0.001	0.001	0.000	0.000	0.000	0.000
181	B	191	VAL	0	-0.035	-0.031	33.239	0.002	0.002	0.000	0.000	0.000	0.000
182	B	192	PHE	0	0.009	-0.009	30.482	0.004	0.004	0.000	0.000	0.000	0.000
183	B	193	ALA	0	0.060	0.033	35.675	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	194	PHE	0	-0.028	-0.011	32.414	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	195	LEU	0	-0.051	-0.026	31.985	0.001	0.001	0.000	0.000	0.000	0.000
186	B	196	GLY	0	0.004	0.009	36.556	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	197	VAL	0	-0.071	-0.027	35.728	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	198	ASN	0	-0.022	-0.001	38.909	0.000	0.000	0.000	0.000	0.000	0.000
189	B	199	GLY	0	0.029	0.012	41.345	0.001	0.001	0.000	0.000	0.000	0.000
190	B	200	VAL	0	-0.028	-0.028	43.671	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	201	PRO	0	-0.023	-0.001	46.660	0.000	0.000	0.000	0.000	0.000	0.000
192	B	202	GLN	0	0.005	-0.017	46.126	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	203	ALA	0	-0.020	-0.018	50.726	0.001	0.001	0.000	0.000	0.000	0.000
194	B	204	ASP	-1	-0.910	-0.959	51.660	0.018	0.018	0.000	0.000	0.000	0.000
195	B	205	GLY	0	0.004	0.017	51.055	0.001	0.001	0.000	0.000	0.000	0.000
196	B	206	SER	0	-0.012	-0.005	47.307	0.002	0.002	0.000	0.000	0.000	0.000
197	B	207	VAL	0	0.026	0.022	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	208	MET	0	-0.043	-0.021	42.123	0.001	0.001	0.000	0.000	0.000	0.000
199	B	209	SER	0	0.047	0.031	39.217	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	210	LEU	0	-0.046	-0.023	38.103	0.001	0.001	0.000	0.000	0.000	0.000
201	B	211	ALA	0	0.087	0.047	34.813	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	212	ASN	0	0.026	0.012	33.616	0.002	0.002	0.000	0.000	0.000	0.000
203	B	213	ALA	0	-0.018	-0.009	32.571	0.003	0.003	0.000	0.000	0.000	0.000
204	B	214	ALA	0	-0.027	-0.018	30.814	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	215	TRP	0	-0.029	-0.015	29.187	0.004	0.004	0.000	0.000	0.000	0.000
206	B	216	ILE	0	0.006	0.017	28.628	0.007	0.007	0.000	0.000	0.000	0.000
207	B	217	TRP	0	-0.020	-0.022	25.219	0.010	0.010	0.000	0.000	0.000	0.000
208	B	218	VAL	0	0.017	0.018	23.748	0.006	0.006	0.000	0.000	0.000	0.000
209	B	219	PRO	0	0.030	0.014	22.668	0.013	0.013	0.000	0.000	0.000	0.000
210	B	220	LEU	0	0.006	-0.004	21.649	0.016	0.016	0.000	0.000	0.000	0.000
211	B	221	LEU	0	0.032	0.011	19.959	0.012	0.012	0.000	0.000	0.000	0.000
212	B	222	ALA	0	0.019	0.045	18.154	0.014	0.014	0.000	0.000	0.000	0.000
213	B	223	ILE	0	0.014	0.007	16.754	0.032	0.032	0.000	0.000	0.000	0.000
214	B	224	ALA	0	-0.001	-0.011	15.744	0.040	0.040	0.000	0.000	0.000	0.000
215	B	225	THR	0	-0.001	-0.021	13.303	0.003	0.003	0.000	0.000	0.000	0.000
216	B	226	ILE	0	-0.011	-0.008	12.092	0.060	0.060	0.000	0.000	0.000	0.000
217	B	227	ALA	0	0.017	0.007	11.088	0.123	0.123	0.000	0.000	0.000	0.000
218	B	228	ALA	0	0.007	0.005	10.358	0.062	0.062	0.000	0.000	0.000	0.000
219	B	229	TRP	0	0.004	-0.021	6.981	0.082	0.082	0.000	0.000	0.000	0.000
220	B	230	SER	0	-0.053	-0.019	6.643	0.449	0.449	0.000	0.000	0.000	0.000
221	B	231	GLY	0	0.034	0.030	7.211	0.229	0.229	0.000	0.000	0.000	0.000
222	B	232	MET	0	-0.060	-0.004	6.887	-0.169	-0.169	0.000	0.000	0.000	0.000
223	B	233	ASN	0	-0.017	-0.024	3.260	0.118	0.595	0.018	-0.119	-0.376	0.000
224	B	234	ASP	-1	-0.763	-0.877	3.689	-2.205	-1.688	0.032	-0.226	-0.323	-0.001
225	B	235	ILE	0	0.041	0.009	5.737	-0.504	-0.504	0.000	0.000	0.000	0.000
226	B	236	ALA	0	-0.013	-0.013	8.512	0.092	0.092	0.000	0.000	0.000	0.000
227	B	237	SER	0	0.032	0.032	11.086	0.091	0.091	0.000	0.000	0.000	0.000
228	B	238	SER	0	-0.019	-0.003	13.901	0.037	0.037	0.000	0.000	0.000	0.000
229	B	239	ARG	1	0.861	0.894	14.217	0.383	0.383	0.000	0.000	0.000	0.000
230	B	240	ALA	0	0.031	0.031	19.370	0.009	0.009	0.000	0.000	0.000	0.000
231	B	241	SER	0	0.011	0.004	21.390	0.006	0.006	0.000	0.000	0.000	0.000
232	B	242	ILE	0	-0.014	-0.012	23.407	0.002	0.002	0.000	0.000	0.000	0.000
233	B	243	ALA	0	0.024	0.023	26.537	0.009	0.009	0.000	0.000	0.000	0.000
234	B	244	ASP	-1	-0.838	-0.937	26.462	-0.125	-0.125	0.000	0.000	0.000	0.000
235	B	245	GLN	0	-0.003	-0.011	25.332	0.012	0.012	0.000	0.000	0.000	0.000
236	B	246	LEU	0	0.036	0.003	28.970	0.007	0.007	0.000	0.000	0.000	0.000
237	B	247	PRO	0	-0.046	-0.003	31.240	0.006	0.006	0.000	0.000	0.000	0.000
238	B	248	VAL	0	-0.026	0.019	30.505	0.005	0.005	0.000	0.000	0.000	0.000
239	B	249	LEU	0	-0.038	-0.011	32.913	0.005	0.005	0.000	0.000	0.000	0.000
240	B	250	GLN	0	0.006	0.005	34.305	0.004	0.004	0.000	0.000	0.000	0.000
241	B	251	ARG	1	1.009	1.015	37.544	0.049	0.049	0.000	0.000	0.000	0.000
242	B	252	LEU	0	0.065	0.015	39.145	0.000	0.000	0.000	0.000	0.000	0.000
243	B	253	HIS	0	-0.069	-0.042	40.097	0.001	0.001	0.000	0.000	0.000	0.000
244	B	254	LEU	0	0.004	0.022	33.022	0.000	0.000	0.000	0.000	0.000	0.000
245	B	255	TRP	0	0.004	0.003	36.923	0.001	0.001	0.000	0.000	0.000	0.000
246	B	256	LEU	0	0.047	0.016	39.619	0.002	0.002	0.000	0.000	0.000	0.000
247	B	257	LEU	0	0.017	0.017	36.747	0.002	0.002	0.000	0.000	0.000	0.000
248	B	258	SER	0	-0.053	-0.030	35.667	0.001	0.001	0.000	0.000	0.000	0.000
249	B	259	LEU	0	0.043	0.017	36.859	0.001	0.001	0.000	0.000	0.000	0.000
250	B	260	LEU	0	0.025	0.015	39.389	0.002	0.002	0.000	0.000	0.000	0.000
251	B	261	TYR	0	-0.017	0.000	30.194	0.001	0.001	0.000	0.000	0.000	0.000
252	B	262	LEU	0	0.033	0.012	35.827	0.001	0.001	0.000	0.000	0.000	0.000
253	B	263	ALA	0	-0.030	-0.004	37.859	0.002	0.002	0.000	0.000	0.000	0.000
254	B	264	THR	0	0.008	0.012	36.926	0.001	0.001	0.000	0.000	0.000	0.000
255	B	265	PHE	0	0.022	0.000	29.815	0.002	0.002	0.000	0.000	0.000	0.000
256	B	266	GLY	0	0.077	0.040	34.799	0.002	0.002	0.000	0.000	0.000	0.000
257	B	267	SER	0	-0.047	-0.018	36.312	0.002	0.002	0.000	0.000	0.000	0.000
258	B	268	PHE	0	-0.047	0.001	31.445	0.002	0.002	0.000	0.000	0.000	0.000
259	B	269	ILE	0	-0.025	-0.004	30.949	0.003	0.003	0.000	0.000	0.000	0.000
260	B	270	GLY	0	0.035	0.018	34.763	0.002	0.002	0.000	0.000	0.000	0.000
261	B	271	PHE	0	0.030	0.001	38.111	0.002	0.002	0.000	0.000	0.000	0.000
262	B	272	SER	0	0.035	0.014	34.881	0.003	0.003	0.000	0.000	0.000	0.000
263	B	273	ALA	0	-0.007	-0.005	36.216	0.003	0.003	0.000	0.000	0.000	0.000
264	B	274	GLY	0	-0.041	-0.016	37.464	0.001	0.001	0.000	0.000	0.000	0.000
265	B	275	PHE	0	0.003	0.002	40.998	0.001	0.001	0.000	0.000	0.000	0.000
266	B	276	ALA	0	0.034	0.027	40.367	0.001	0.001	0.000	0.000	0.000	0.000
267	B	277	MET	0	0.043	0.002	42.042	0.001	0.001	0.000	0.000	0.000	0.000
268	B	278	LEU	0	-0.023	0.016	44.401	0.000	0.000	0.000	0.000	0.000	0.000
269	B	279	ALA	0	-0.001	-0.019	45.907	0.000	0.000	0.000	0.000	0.000	0.000
270	B	280	LYS	1	0.886	0.960	46.300	-0.009	-0.009	0.000	0.000	0.000	0.000
271	B	281	THR	0	-0.025	-0.063	48.226	0.000	0.000	0.000	0.000	0.000	0.000
272	B	282	GLN	0	0.015	0.042	50.746	0.000	0.000	0.000	0.000	0.000	0.000
273	B	283	PHE	0	0.013	0.013	51.039	0.000	0.000	0.000	0.000	0.000	0.000
274	B	284	PRO	0	0.032	0.017	51.404	0.001	0.001	0.000	0.000	0.000	0.000
275	B	285	ASP	-1	-0.940	-0.960	52.097	0.008	0.008	0.000	0.000	0.000	0.000
276	B	286	VAL	0	0.012	0.019	49.076	0.001	0.001	0.000	0.000	0.000	0.000
277	B	287	ASN	0	-0.038	-0.032	45.600	0.000	0.000	0.000	0.000	0.000	0.000
278	B	288	ILE	0	0.044	0.003	43.986	0.001	0.001	0.000	0.000	0.000	0.000
279	B	289	LEU	0	0.014	0.006	39.355	0.000	0.000	0.000	0.000	0.000	0.000
280	B	290	ARG	1	0.958	0.992	40.731	-0.017	-0.017	0.000	0.000	0.000	0.000
281	B	291	LEU	0	-0.025	-0.021	41.870	0.001	0.001	0.000	0.000	0.000	0.000
282	B	292	ALA	0	0.024	0.026	40.126	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	293	PHE	0	0.054	0.030	36.003	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	294	PHE	0	-0.017	-0.013	37.025	0.000	0.000	0.000	0.000	0.000	0.000
285	B	295	GLY	0	0.038	0.023	38.593	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	296	PRO	0	0.043	0.006	33.963	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	297	PHE	0	-0.036	-0.007	33.015	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	298	ILE	0	0.019	0.004	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	299	GLY	0	0.013	0.013	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	300	ALA	0	0.000	-0.011	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	301	ILE	0	0.013	0.003	32.332	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	302	ALA	0	0.044	0.016	33.867	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	303	ARG	1	0.909	0.944	28.627	0.016	0.016	0.000	0.000	0.000	0.000
294	B	304	SER	0	-0.119	-0.059	29.948	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	305	VAL	0	0.024	0.019	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	306	GLY	0	0.011	-0.004	35.074	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	307	GLY	0	-0.022	-0.019	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	308	ALA	0	-0.010	0.009	33.509	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	309	ILE	0	0.021	0.009	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	310	SER	0	-0.001	0.008	35.881	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	311	ASP	-1	-0.890	-0.943	33.855	-0.026	-0.026	0.000	0.000	0.000	0.000
302	B	312	LYS	1	0.818	0.904	35.096	0.017	0.017	0.000	0.000	0.000	0.000
303	B	313	PHE	0	0.001	0.002	39.650	0.002	0.002	0.000	0.000	0.000	0.000
304	B	314	GLY	0	-0.012	0.003	41.393	0.000	0.000	0.000	0.000	0.000	0.000
305	B	315	GLY	0	0.032	0.013	39.673	0.000	0.000	0.000	0.000	0.000	0.000
306	B	316	VAL	0	0.031	-0.005	40.385	0.001	0.001	0.000	0.000	0.000	0.000
307	B	317	ARG	1	0.954	0.988	43.046	0.014	0.014	0.000	0.000	0.000	0.000
308	B	318	VAL	0	0.032	0.021	40.728	0.001	0.001	0.000	0.000	0.000	0.000
309	B	319	THR	0	0.065	0.020	40.026	0.001	0.001	0.000	0.000	0.000	0.000
310	B	320	LEU	0	0.023	0.017	42.366	0.001	0.001	0.000	0.000	0.000	0.000
311	B	321	ILE	0	0.001	-0.006	45.339	0.001	0.001	0.000	0.000	0.000	0.000
312	B	322	ASN	0	0.023	0.015	41.474	0.003	0.003	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.023	-0.015	41.280	0.001	0.001	0.000	0.000	0.000	0.000
314	B	324	ILE	0	-0.017	0.000	45.686	0.001	0.001	0.000	0.000	0.000	0.000
315	B	325	PHE	0	0.010	-0.002	46.657	0.001	0.001	0.000	0.000	0.000	0.000
316	B	326	MET	0	-0.035	0.003	41.748	0.001	0.001	0.000	0.000	0.000	0.000
317	B	327	ALA	0	0.018	0.008	46.373	0.001	0.001	0.000	0.000	0.000	0.000
318	B	328	ILE	0	0.007	-0.004	49.569	0.001	0.001	0.000	0.000	0.000	0.000
319	B	329	PHE	0	0.011	0.007	46.919	0.001	0.001	0.000	0.000	0.000	0.000
320	B	330	SER	0	-0.022	-0.003	48.013	0.001	0.001	0.000	0.000	0.000	0.000
321	B	331	ALA	0	-0.006	-0.017	49.706	0.000	0.000	0.000	0.000	0.000	0.000
322	B	332	LEU	0	-0.018	-0.011	52.315	0.001	0.001	0.000	0.000	0.000	0.000
323	B	333	LEU	0	0.003	-0.001	48.349	0.001	0.001	0.000	0.000	0.000	0.000
324	B	334	PHE	0	-0.042	-0.029	52.148	0.001	0.001	0.000	0.000	0.000	0.000
325	B	335	LEU	0	-0.026	0.003	55.339	0.000	0.000	0.000	0.000	0.000	0.000
326	B	336	THR	0	-0.036	-0.013	53.206	0.001	0.001	0.000	0.000	0.000	0.000
327	B	337	LEU	0	0.000	-0.004	52.057	0.001	0.001	0.000	0.000	0.000	0.000
328	B	338	PRO	0	0.049	0.024	55.114	0.000	0.000	0.000	0.000	0.000	0.000
329	B	339	GLY	0	-0.005	0.004	58.132	0.000	0.000	0.000	0.000	0.000	0.000
330	B	340	THR	0	-0.071	-0.030	58.523	0.000	0.000	0.000	0.000	0.000	0.000
331	B	341	GLY	0	0.053	0.019	59.257	0.000	0.000	0.000	0.000	0.000	0.000
332	B	342	SER	0	-0.060	-0.035	58.489	0.001	0.001	0.000	0.000	0.000	0.000
333	B	343	GLY	0	0.084	0.054	57.901	0.000	0.000	0.000	0.000	0.000	0.000
334	B	344	ASN	0	-0.030	-0.020	56.180	0.001	0.001	0.000	0.000	0.000	0.000
335	B	345	PHE	0	0.045	0.022	47.694	0.000	0.000	0.000	0.000	0.000	0.000
336	B	346	ILE	0	0.003	-0.006	51.414	0.000	0.000	0.000	0.000	0.000	0.000
337	B	347	ALA	0	0.044	0.025	51.254	0.000	0.000	0.000	0.000	0.000	0.000
338	B	348	PHE	0	0.027	0.014	48.197	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	349	TYR	0	-0.042	-0.050	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	350	ALA	0	0.008	0.001	46.872	0.000	0.000	0.000	0.000	0.000	0.000
341	B	351	VAL	0	0.029	0.015	47.474	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	352	PHE	0	0.045	0.010	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	353	MET	0	-0.063	-0.014	42.484	0.000	0.000	0.000	0.000	0.000	0.000
344	B	354	GLY	0	0.021	0.009	42.860	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	355	LEU	0	-0.002	0.008	43.390	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	356	PHE	0	-0.015	-0.003	37.333	-0.002	-0.002	0.000	0.000	0.000	0.000
347	B	357	LEU	0	-0.029	-0.010	38.951	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	358	THR	0	-0.021	-0.033	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
349	B	359	ALA	0	0.048	0.039	38.401	-0.002	-0.002	0.000	0.000	0.000	0.000
350	B	360	GLY	0	-0.010	-0.011	35.429	-0.003	-0.003	0.000	0.000	0.000	0.000
351	B	361	LEU	0	-0.003	-0.006	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	362	GLY	0	0.041	0.006	37.511	-0.002	-0.002	0.000	0.000	0.000	0.000
353	B	363	SER	0	-0.059	-0.020	33.444	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	364	GLY	0	-0.023	-0.017	32.960	-0.004	-0.004	0.000	0.000	0.000	0.000
355	B	365	SER	0	-0.021	-0.025	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000
356	B	366	THR	0	0.024	0.022	35.074	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	367	PHE	0	-0.034	-0.018	27.804	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	368	GLN	0	0.011	-0.004	30.077	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	369	MET	0	0.001	0.025	33.633	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	370	ILE	0	0.027	0.002	33.259	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	371	ALA	0	-0.013	-0.010	31.418	-0.004	-0.004	0.000	0.000	0.000	0.000
362	B	372	VAL	0	-0.061	-0.026	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
363	B	373	ILE	0	0.007	0.008	35.989	0.002	0.002	0.000	0.000	0.000	0.000
364	B	374	PHE	0	-0.029	-0.014	33.348	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	375	ARG	1	0.903	0.973	28.634	0.061	0.061	0.000	0.000	0.000	0.000
366	B	376	GLN	0	0.050	0.001	34.081	0.001	0.001	0.000	0.000	0.000	0.000
367	B	377	ILE	0	0.019	0.019	37.809	0.000	0.000	0.000	0.000	0.000	0.000
368	B	378	THR	0	-0.051	-0.031	35.641	0.001	0.001	0.000	0.000	0.000	0.000
369	B	379	ILE	0	-0.096	-0.045	33.620	-0.006	-0.006	0.000	0.000	0.000	0.000
370	B	380	TYR	0	-0.007	0.002	36.965	0.001	0.001	0.000	0.000	0.000	0.000
371	B	381	ARG	1	0.844	0.881	35.418	0.067	0.067	0.000	0.000	0.000	0.000
372	B	382	NME	0	0.020	0.025	39.510	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	391	ACE	0	0.034	0.001	34.360	0.000	0.000	0.000	0.000	0.000	0.000
374	B	392	ALA	0	-0.015	-0.017	34.688	0.000	0.000	0.000	0.000	0.000	0.000
375	B	393	HIS	0	0.059	0.029	32.899	0.002	0.002	0.000	0.000	0.000	0.000
376	B	394	LYS	1	0.843	0.894	27.648	0.109	0.109	0.000	0.000	0.000	0.000
377	B	395	GLU	-1	-0.811	-0.879	28.436	-0.109	-0.109	0.000	0.000	0.000	0.000
378	B	396	ALA	0	0.073	0.038	30.735	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	397	VAL	0	-0.077	-0.025	25.902	0.002	0.002	0.000	0.000	0.000	0.000
380	B	398	THR	0	0.029	0.019	26.065	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	399	GLU	-1	-0.743	-0.866	27.604	-0.072	-0.072	0.000	0.000	0.000	0.000
382	B	400	THR	0	-0.033	-0.030	29.648	0.004	0.004	0.000	0.000	0.000	0.000
383	B	401	ALA	0	-0.011	-0.003	24.743	0.003	0.003	0.000	0.000	0.000	0.000
384	B	402	ALA	0	0.009	0.002	26.851	0.001	0.001	0.000	0.000	0.000	0.000
385	B	403	ALA	0	0.026	0.013	27.868	0.004	0.004	0.000	0.000	0.000	0.000
386	B	404	LEU	0	-0.052	-0.018	27.102	0.006	0.006	0.000	0.000	0.000	0.000
387	B	405	GLY	0	-0.007	0.001	26.142	0.004	0.004	0.000	0.000	0.000	0.000
388	B	406	PHE	0	0.024	-0.001	26.808	0.006	0.006	0.000	0.000	0.000	0.000
389	B	407	ILE	0	0.000	0.006	30.093	0.005	0.005	0.000	0.000	0.000	0.000
390	B	408	SER	0	-0.008	-0.018	27.228	0.005	0.005	0.000	0.000	0.000	0.000
391	B	409	ALA	0	-0.056	-0.031	27.857	0.005	0.005	0.000	0.000	0.000	0.000
392	B	410	ILE	0	-0.011	0.013	29.471	0.004	0.004	0.000	0.000	0.000	0.000
393	B	411	GLY	0	0.057	0.015	31.963	0.004	0.004	0.000	0.000	0.000	0.000
394	B	412	ALA	0	-0.018	-0.012	30.051	0.004	0.004	0.000	0.000	0.000	0.000
395	B	413	VAL	0	-0.011	0.000	32.143	0.004	0.004	0.000	0.000	0.000	0.000
396	B	414	GLY	0	0.035	0.001	34.998	0.001	0.001	0.000	0.000	0.000	0.000
397	B	415	GLY	0	-0.020	-0.030	35.250	0.003	0.003	0.000	0.000	0.000	0.000
398	B	416	PHE	0	-0.036	-0.011	36.162	0.002	0.002	0.000	0.000	0.000	0.000
399	B	417	PHE	0	0.033	0.000	37.600	0.002	0.002	0.000	0.000	0.000	0.000
400	B	418	ILE	0	0.023	0.023	40.592	0.002	0.002	0.000	0.000	0.000	0.000
401	B	419	PRO	0	-0.012	0.000	38.766	0.001	0.001	0.000	0.000	0.000	0.000
402	B	420	GLN	0	0.083	0.047	41.375	0.002	0.002	0.000	0.000	0.000	0.000
403	B	421	ALA	0	-0.047	-0.014	43.120	0.000	0.000	0.000	0.000	0.000	0.000
404	B	422	PHE	0	0.034	-0.004	44.212	0.001	0.001	0.000	0.000	0.000	0.000
405	B	423	GLY	0	0.015	0.007	45.508	0.001	0.001	0.000	0.000	0.000	0.000
406	B	424	MET	0	-0.029	-0.033	45.771	0.000	0.000	0.000	0.000	0.000	0.000
407	B	425	SER	0	-0.128	-0.102	48.948	0.000	0.000	0.000	0.000	0.000	0.000
408	B	426	LEU	0	0.002	-0.009	49.206	0.000	0.000	0.000	0.000	0.000	0.000
409	B	427	ASN	0	-0.012	-0.004	50.257	0.001	0.001	0.000	0.000	0.000	0.000
410	B	428	MET	0	-0.041	-0.011	51.377	0.000	0.000	0.000	0.000	0.000	0.000
411	B	429	THR	0	-0.033	-0.024	54.652	0.000	0.000	0.000	0.000	0.000	0.000
412	B	430	GLY	0	0.042	0.044	54.882	0.000	0.000	0.000	0.000	0.000	0.000
413	B	431	SER	0	0.038	0.012	54.691	0.001	0.001	0.000	0.000	0.000	0.000
414	B	432	PRO	0	0.061	0.096	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	433	VAL	0	0.030	0.002	51.488	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	434	GLY	0	0.022	0.013	53.665	-0.001	-0.001	0.000	0.000	0.000	0.000
417	B	435	ALA	0	0.004	0.007	48.037	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	436	MET	0	-0.001	0.007	49.589	-0.001	-0.001	0.000	0.000	0.000	0.000
419	B	437	LYS	1	0.972	0.989	50.606	0.006	0.006	0.000	0.000	0.000	0.000
420	B	438	VAL	0	0.004	0.008	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
421	B	439	PHE	0	-0.003	-0.009	44.972	-0.001	-0.001	0.000	0.000	0.000	0.000
422	B	440	LEU	0	0.009	0.015	48.158	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	441	ILE	0	0.003	0.003	50.355	-0.001	-0.001	0.000	0.000	0.000	0.000
424	B	442	PHE	0	-0.034	-0.010	42.144	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	443	TYR	0	0.035	-0.006	42.589	0.000	0.000	0.000	0.000	0.000	0.000
426	B	444	ILE	0	0.025	0.009	47.482	0.000	0.000	0.000	0.000	0.000	0.000
427	B	445	VAL	0	0.019	0.011	47.869	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	446	CYS	0	-0.036	-0.016	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
429	B	447	VAL	0	0.007	0.013	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
430	B	448	LEU	0	0.021	-0.013	48.440	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	449	LEU	0	-0.007	0.006	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	450	THR	0	-0.080	-0.050	44.220	-0.002	-0.002	0.000	0.000	0.000	0.000
433	B	451	TRP	0	-0.076	-0.034	46.259	0.000	0.000	0.000	0.000	0.000	0.000
434	B	452	LEU	0	-0.033	-0.008	49.821	0.000	0.000	0.000	0.000	0.000	0.000
435	B	453	VAL	0	-0.030	0.004	45.274	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	454	TYR	0	-0.020	-0.015	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
437	B	455	NME	0	0.043	0.021	44.657	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:ACE )