FMO DATABASE

FMODB ID: 59KJZ

Calculation Name: 3IKO-B-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IKO

Chain ID: B

ChEMBL ID:

UniProt ID: P49687

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	435
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7300588.33586
FMO2-HF: Nuclear repulsion	7125764.641727
FMO2-HF: Total energy	-174823.694133
FMO2-MP2: Total energy	-175337.683346

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:118:ACE )

Summations of interaction energy for fragment #1(B:118: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.
0.261	1.15	-0.005	-0.392	-0.491	0

Interaction energy analysis for fragmet #1(B:118:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.012

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].
3	B	120	HIS	0	0.057	0.051	3.863	0.431	1.320	-0.005	-0.392	-0.491
4	B	121	SER	0	-0.025	-0.011	6.892	-0.030	-0.030	0.000	0.000	0.000
5	B	122	GLN	0	0.034	0.010	8.817	-0.018	-0.018	0.000	0.000	0.000
6	B	123	ASP	-1	-0.915	-0.965	12.534	-0.055	-0.055	0.000	0.000	0.000
7	B	124	PRO	0	-0.022	-0.012	14.888	-0.005	-0.005	0.000	0.000	0.000
8	B	125	PHE	0	0.013	0.001	17.897	0.009	0.009	0.000	0.000	0.000
9	B	126	SER	0	-0.020	0.010	17.400	0.011	0.011	0.000	0.000	0.000
10	B	127	GLU	-1	-0.902	-0.952	19.237	-0.040	-0.040	0.000	0.000	0.000
11	B	128	CYS	0	-0.009	-0.018	21.746	0.004	0.004	0.000	0.000	0.000
12	B	129	ASN	0	-0.046	-0.038	17.453	0.018	0.018	0.000	0.000	0.000
13	B	130	ASP	-1	-0.837	-0.894	20.726	-0.082	-0.082	0.000	0.000	0.000
14	B	131	GLU	-1	-0.958	-0.992	22.875	-0.018	-0.018	0.000	0.000	0.000
15	B	132	ILE	0	-0.031	-0.017	21.690	0.001	0.001	0.000	0.000	0.000
16	B	133	ASP	-1	-0.911	-0.965	19.931	-0.051	-0.051	0.000	0.000	0.000
17	B	134	ASN	0	-0.017	-0.003	23.437	-0.005	-0.005	0.000	0.000	0.000
18	B	135	ALA	0	-0.009	-0.002	26.554	0.003	0.003	0.000	0.000	0.000
19	B	136	LYS	1	0.886	0.933	22.308	0.011	0.011	0.000	0.000	0.000
20	B	137	LEU	0	-0.014	0.014	26.472	0.000	0.000	0.000	0.000	0.000
21	B	138	ILE	0	0.053	0.028	28.179	0.002	0.002	0.000	0.000	0.000
22	B	139	MET	0	-0.028	-0.032	30.749	0.002	0.002	0.000	0.000	0.000
23	B	140	LYS	1	0.984	1.004	27.522	0.040	0.040	0.000	0.000	0.000
24	B	141	GLU	-1	-0.930	-0.944	31.855	-0.038	-0.038	0.000	0.000	0.000
25	B	142	ARG	1	0.882	0.944	33.484	0.025	0.025	0.000	0.000	0.000
26	B	143	ARG	1	0.884	0.934	35.008	0.022	0.022	0.000	0.000	0.000
27	B	144	PHE	0	0.000	-0.012	35.702	0.003	0.003	0.000	0.000	0.000
28	B	145	THR	0	0.070	0.037	34.591	0.000	0.000	0.000	0.000	0.000
29	B	146	ALA	0	-0.006	-0.011	32.597	0.001	0.001	0.000	0.000	0.000
30	B	147	SER	0	-0.065	-0.014	34.748	0.002	0.002	0.000	0.000	0.000
31	B	148	TYR	0	0.015	0.011	38.156	-0.001	-0.001	0.000	0.000	0.000
32	B	149	THR	0	-0.014	-0.025	40.242	0.002	0.002	0.000	0.000	0.000
33	B	150	PHE	0	-0.006	0.014	43.848	-0.001	-0.001	0.000	0.000	0.000
34	B	151	ALA	0	0.046	-0.005	46.549	0.001	0.001	0.000	0.000	0.000
35	B	152	LYS	1	0.933	0.985	50.305	0.007	0.007	0.000	0.000	0.000
36	B	153	PHE	0	0.038	0.002	53.471	0.000	0.000	0.000	0.000	0.000
37	B	154	SER	0	-0.068	-0.030	57.102	-0.001	-0.001	0.000	0.000	0.000
38	B	155	THR	0	0.058	0.030	58.508	0.000	0.000	0.000	0.000	0.000
39	B	156	GLY	0	0.036	0.031	61.534	0.000	0.000	0.000	0.000	0.000
40	B	157	SER	0	-0.018	-0.034	61.421	0.000	0.000	0.000	0.000	0.000
41	B	158	MET	0	0.033	0.064	58.232	0.001	0.001	0.000	0.000	0.000
42	B	159	LEU	0	0.029	0.027	52.763	-0.001	-0.001	0.000	0.000	0.000
43	B	160	LEU	0	-0.006	0.029	51.538	0.001	0.001	0.000	0.000	0.000
44	B	161	THR	0	0.001	-0.030	47.221	-0.001	-0.001	0.000	0.000	0.000
45	B	162	LYS	1	0.923	0.960	38.697	-0.002	-0.002	0.000	0.000	0.000
46	B	163	ASP	-1	-0.910	-0.948	45.162	0.008	0.008	0.000	0.000	0.000
47	B	164	ILE	0	-0.057	-0.045	39.521	-0.001	-0.001	0.000	0.000	0.000
48	B	165	VAL	0	0.025	0.013	42.510	0.001	0.001	0.000	0.000	0.000
49	B	166	GLY	0	0.038	0.047	45.159	0.000	0.000	0.000	0.000	0.000
50	B	167	LYS	1	0.952	0.963	46.722	-0.004	-0.004	0.000	0.000	0.000
51	B	168	SER	0	-0.025	-0.032	47.003	-0.001	-0.001	0.000	0.000	0.000
52	B	169	GLY	0	0.042	0.039	44.635	-0.001	-0.001	0.000	0.000	0.000
53	B	170	VAL	0	-0.043	-0.010	45.323	-0.001	-0.001	0.000	0.000	0.000
54	B	171	SER	0	0.019	0.005	48.558	0.001	0.001	0.000	0.000	0.000
55	B	172	ILE	0	0.043	0.004	51.394	-0.001	-0.001	0.000	0.000	0.000
56	B	173	LYS	1	0.911	0.956	51.780	-0.005	-0.005	0.000	0.000	0.000
57	B	174	ARG	1	0.945	0.947	56.165	-0.003	-0.003	0.000	0.000	0.000
58	B	175	LEU	0	0.013	-0.002	59.323	0.000	0.000	0.000	0.000	0.000
59	B	176	PRO	0	-0.022	0.008	59.058	0.000	0.000	0.000	0.000	0.000
60	B	177	THR	0	0.054	0.012	61.953	0.000	0.000	0.000	0.000	0.000
61	B	178	GLU	-1	-0.916	-0.940	65.348	0.001	0.001	0.000	0.000	0.000
62	B	179	LEU	0	-0.040	-0.022	67.243	0.000	0.000	0.000	0.000	0.000
63	B	180	GLN	0	-0.028	-0.008	66.846	0.000	0.000	0.000	0.000	0.000
64	B	181	ARG	1	0.799	0.873	71.469	-0.002	-0.002	0.000	0.000	0.000
65	B	182	LYS	1	0.977	0.969	74.560	-0.004	-0.004	0.000	0.000	0.000
66	B	183	PHE	0	0.054	0.026	75.606	0.000	0.000	0.000	0.000	0.000
67	B	184	LEU	0	0.007	0.011	74.957	0.000	0.000	0.000	0.000	0.000
68	B	185	PHE	0	-0.092	-0.036	69.885	0.000	0.000	0.000	0.000	0.000
69	B	186	ASP	-1	-0.852	-0.924	74.620	0.003	0.003	0.000	0.000	0.000
70	B	187	ASP	-1	-0.915	-0.962	77.038	0.001	0.001	0.000	0.000	0.000
71	B	188	VAL	0	-0.040	-0.021	79.564	0.000	0.000	0.000	0.000	0.000
72	B	189	TYR	0	-0.108	-0.096	80.887	0.000	0.000	0.000	0.000	0.000
73	B	190	LEU	0	0.000	-0.008	78.625	0.000	0.000	0.000	0.000	0.000
74	B	191	ASP	-1	-0.826	-0.921	82.013	0.001	0.001	0.000	0.000	0.000
75	B	192	LYS	1	0.982	0.994	84.744	-0.002	-0.002	0.000	0.000	0.000
76	B	193	GLU	-1	-0.917	-0.916	82.463	0.001	0.001	0.000	0.000	0.000
77	B	194	ILE	0	-0.027	-0.036	82.455	0.000	0.000	0.000	0.000	0.000
78	B	195	GLU	-1	-0.956	-0.971	86.625	0.001	0.001	0.000	0.000	0.000
79	B	196	LYS	1	0.854	0.944	89.059	-0.001	-0.001	0.000	0.000	0.000
80	B	197	VAL	0	-0.044	-0.009	86.296	0.000	0.000	0.000	0.000	0.000
81	B	198	THR	0	-0.004	0.019	89.651	0.000	0.000	0.000	0.000	0.000
82	B	199	ILE	0	-0.016	-0.019	85.935	0.000	0.000	0.000	0.000	0.000
83	B	200	GLU	-1	-0.898	-0.952	89.278	-0.002	-0.002	0.000	0.000	0.000
84	B	201	ALA	0	-0.055	-0.031	87.605	0.000	0.000	0.000	0.000	0.000
85	B	202	ARG	1	0.929	0.976	84.718	0.002	0.002	0.000	0.000	0.000
86	B	203	LYS	1	0.899	0.954	87.749	0.002	0.002	0.000	0.000	0.000
87	B	204	SER	0	-0.049	-0.034	85.793	0.000	0.000	0.000	0.000	0.000
88	B	205	ASN	0	0.053	0.021	82.389	0.000	0.000	0.000	0.000	0.000
89	B	206	PRO	0	-0.012	-0.001	83.707	0.000	0.000	0.000	0.000	0.000
90	B	207	TYR	0	0.037	0.006	77.780	0.000	0.000	0.000	0.000	0.000
91	B	208	PRO	0	-0.047	-0.017	82.136	0.000	0.000	0.000	0.000	0.000
92	B	209	GLN	0	0.011	-0.016	83.033	0.000	0.000	0.000	0.000	0.000
93	B	210	ILE	0	-0.057	-0.013	83.948	0.000	0.000	0.000	0.000	0.000
94	B	211	SER	0	-0.090	-0.021	87.487	0.000	0.000	0.000	0.000	0.000
95	B	212	GLU	-1	-0.876	-0.950	91.112	-0.001	-0.001	0.000	0.000	0.000
96	B	213	SER	0	0.029	0.004	88.680	0.000	0.000	0.000	0.000	0.000
97	B	214	SER	0	0.026	0.010	90.825	0.000	0.000	0.000	0.000	0.000
98	B	215	LEU	0	-0.064	-0.016	86.237	0.000	0.000	0.000	0.000	0.000
99	B	216	LEU	0	-0.025	-0.026	89.506	0.000	0.000	0.000	0.000	0.000
100	B	217	PHE	0	0.002	0.010	85.277	0.000	0.000	0.000	0.000	0.000
101	B	218	LYS	1	0.928	0.949	88.078	-0.001	-0.001	0.000	0.000	0.000
102	B	219	ASP	-1	-0.819	-0.913	88.349	0.001	0.001	0.000	0.000	0.000
103	B	220	ALA	0	0.009	0.004	83.878	0.000	0.000	0.000	0.000	0.000
104	B	221	LEU	0	-0.050	-0.027	85.095	0.000	0.000	0.000	0.000	0.000
105	B	222	ASP	-1	-0.954	-0.970	86.900	0.002	0.002	0.000	0.000	0.000
106	B	223	TYR	0	-0.062	-0.024	82.482	0.000	0.000	0.000	0.000	0.000
107	B	224	MET	0	-0.037	-0.013	80.936	0.000	0.000	0.000	0.000	0.000
108	B	225	GLU	-1	-0.907	-0.943	81.332	0.004	0.004	0.000	0.000	0.000
109	B	226	LYS	1	0.908	0.933	83.862	-0.003	-0.003	0.000	0.000	0.000
110	B	227	THR	0	0.048	0.016	82.330	0.000	0.000	0.000	0.000	0.000
111	B	228	SER	0	-0.036	-0.007	80.212	0.000	0.000	0.000	0.000	0.000
112	B	229	SER	0	0.023	-0.007	79.060	0.000	0.000	0.000	0.000	0.000
113	B	230	ASP	-1	-0.737	-0.870	79.359	0.002	0.002	0.000	0.000	0.000
114	B	231	TYR	0	0.020	0.045	81.202	0.000	0.000	0.000	0.000	0.000
115	B	232	ASN	0	-0.002	-0.010	84.540	0.000	0.000	0.000	0.000	0.000
116	B	233	LEU	0	0.021	0.028	80.612	0.000	0.000	0.000	0.000	0.000
117	B	234	TRP	0	0.008	0.007	80.735	0.000	0.000	0.000	0.000	0.000
118	B	235	LYS	1	0.952	0.973	85.902	-0.002	-0.002	0.000	0.000	0.000
119	B	236	LEU	0	-0.012	0.006	87.655	0.000	0.000	0.000	0.000	0.000
120	B	237	SER	0	0.020	-0.018	86.303	0.000	0.000	0.000	0.000	0.000
121	B	238	SER	0	-0.103	-0.068	88.852	0.000	0.000	0.000	0.000	0.000
122	B	239	ILE	0	-0.059	-0.035	91.489	0.000	0.000	0.000	0.000	0.000
123	B	240	LEU	0	-0.046	-0.017	90.571	0.000	0.000	0.000	0.000	0.000
124	B	241	PHE	0	-0.018	-0.001	88.576	0.000	0.000	0.000	0.000	0.000
125	B	242	ASP	-1	-0.735	-0.815	91.906	0.001	0.001	0.000	0.000	0.000
126	B	243	PRO	0	-0.018	0.000	94.166	0.000	0.000	0.000	0.000	0.000
127	B	244	VAL	0	0.008	-0.006	97.711	0.000	0.000	0.000	0.000	0.000
128	B	245	SER	0	-0.023	-0.020	100.303	0.000	0.000	0.000	0.000	0.000
129	B	246	TYR	0	0.023	-0.002	103.240	0.000	0.000	0.000	0.000	0.000
130	B	247	PRO	0	-0.038	-0.014	106.543	0.000	0.000	0.000	0.000	0.000
131	B	248	TYR	0	-0.003	0.002	109.005	0.000	0.000	0.000	0.000	0.000
132	B	249	LYS	1	0.961	0.969	112.023	0.000	0.000	0.000	0.000	0.000
133	B	250	THR	0	0.007	0.001	112.589	0.000	0.000	0.000	0.000	0.000
134	B	251	ASP	-1	-0.905	-0.934	114.872	0.000	0.000	0.000	0.000	0.000
135	B	252	ASN	0	0.006	-0.002	114.685	0.000	0.000	0.000	0.000	0.000
136	B	253	ASP	-1	-0.868	-0.955	109.730	0.000	0.000	0.000	0.000	0.000
137	B	254	GLN	0	0.010	-0.012	110.449	0.000	0.000	0.000	0.000	0.000
138	B	255	VAL	0	0.013	0.015	110.850	0.000	0.000	0.000	0.000	0.000
139	B	256	LYS	1	0.998	1.012	107.045	0.000	0.000	0.000	0.000	0.000
140	B	257	MET	0	0.006	0.001	105.138	0.000	0.000	0.000	0.000	0.000
141	B	258	ALA	0	0.016	0.008	106.436	0.000	0.000	0.000	0.000	0.000
142	B	259	LEU	0	-0.016	-0.014	107.757	0.000	0.000	0.000	0.000	0.000
143	B	260	LEU	0	-0.040	-0.020	103.662	0.000	0.000	0.000	0.000	0.000
144	B	261	LYS	1	0.913	0.978	102.940	-0.001	-0.001	0.000	0.000	0.000
145	B	262	LYS	1	0.897	0.962	103.234	-0.001	-0.001	0.000	0.000	0.000
146	B	263	GLU	-1	-0.855	-0.925	102.450	0.001	0.001	0.000	0.000	0.000
147	B	264	ARG	1	0.858	0.914	96.476	-0.001	-0.001	0.000	0.000	0.000
148	B	265	HIS	0	-0.043	-0.034	99.249	0.000	0.000	0.000	0.000	0.000
149	B	266	CYS	0	0.031	0.011	100.522	0.000	0.000	0.000	0.000	0.000
150	B	267	ARG	1	0.856	0.944	97.747	-0.001	-0.001	0.000	0.000	0.000
151	B	268	LEU	0	0.011	-0.003	93.832	0.000	0.000	0.000	0.000	0.000
152	B	269	THR	0	0.012	0.005	95.987	0.000	0.000	0.000	0.000	0.000
153	B	270	SER	0	-0.021	-0.032	97.956	0.000	0.000	0.000	0.000	0.000
154	B	271	TRP	0	-0.015	-0.008	88.309	0.000	0.000	0.000	0.000	0.000
155	B	272	ILE	0	0.028	0.013	92.764	0.000	0.000	0.000	0.000	0.000
156	B	273	VAL	0	0.013	0.003	93.505	0.000	0.000	0.000	0.000	0.000
157	B	274	SER	0	-0.067	-0.022	92.718	0.000	0.000	0.000	0.000	0.000
158	B	275	GLN	0	-0.064	-0.043	87.559	0.000	0.000	0.000	0.000	0.000
159	B	276	ILE	0	-0.009	0.002	90.293	0.000	0.000	0.000	0.000	0.000
160	B	277	GLY	0	0.042	0.041	92.012	0.000	0.000	0.000	0.000	0.000
161	B	278	PRO	0	0.024	0.013	89.408	0.000	0.000	0.000	0.000	0.000
162	B	279	GLU	-1	-0.849	-0.930	89.292	0.004	0.004	0.000	0.000	0.000
163	B	280	ILE	0	-0.004	-0.020	90.762	0.000	0.000	0.000	0.000	0.000
164	B	281	GLU	-1	-0.906	-0.969	94.417	0.004	0.004	0.000	0.000	0.000
165	B	282	GLU	-1	-0.916	-0.940	89.576	0.005	0.005	0.000	0.000	0.000
166	B	283	LYS	1	0.910	0.957	90.949	-0.004	-0.004	0.000	0.000	0.000
167	B	284	ILE	0	-0.039	-0.017	94.470	0.000	0.000	0.000	0.000	0.000
168	B	285	ARG	1	0.817	0.902	92.518	-0.004	-0.004	0.000	0.000	0.000
169	B	286	ASN	0	-0.020	-0.014	91.933	0.000	0.000	0.000	0.000	0.000
170	B	287	SER	0	-0.031	0.025	96.197	0.000	0.000	0.000	0.000	0.000
171	B	288	SER	0	-0.015	-0.016	98.906	0.000	0.000	0.000	0.000	0.000
172	B	289	ASN	0	-0.019	-0.013	101.156	0.000	0.000	0.000	0.000	0.000
173	B	290	GLU	-1	-0.841	-0.932	103.387	0.003	0.003	0.000	0.000	0.000
174	B	291	ILE	0	0.014	-0.001	105.568	0.000	0.000	0.000	0.000	0.000
175	B	292	GLU	-1	-0.939	-0.991	98.228	0.003	0.003	0.000	0.000	0.000
176	B	293	GLN	0	0.041	0.018	101.596	0.000	0.000	0.000	0.000	0.000
177	B	294	ILE	0	-0.060	-0.006	102.659	0.000	0.000	0.000	0.000	0.000
178	B	295	PHE	0	-0.011	-0.013	98.443	0.000	0.000	0.000	0.000	0.000
179	B	296	LEU	0	0.045	0.016	96.923	0.000	0.000	0.000	0.000	0.000
180	B	297	TYR	0	0.012	0.000	99.898	0.000	0.000	0.000	0.000	0.000
181	B	298	LEU	0	-0.009	0.004	102.143	0.000	0.000	0.000	0.000	0.000
182	B	299	LEU	0	-0.001	0.004	96.379	0.000	0.000	0.000	0.000	0.000
183	B	300	LEU	0	-0.058	-0.021	96.260	0.000	0.000	0.000	0.000	0.000
184	B	301	ASN	0	-0.022	-0.020	99.304	0.000	0.000	0.000	0.000	0.000
185	B	302	ASP	-1	-0.839	-0.896	102.150	0.003	0.003	0.000	0.000	0.000
186	B	303	VAL	0	0.075	0.025	104.587	0.000	0.000	0.000	0.000	0.000
187	B	304	VAL	0	0.014	0.001	107.770	0.000	0.000	0.000	0.000	0.000
188	B	305	ARG	1	0.855	0.920	101.600	-0.003	-0.003	0.000	0.000	0.000
189	B	306	ALA	0	0.043	0.041	106.291	0.000	0.000	0.000	0.000	0.000
190	B	307	SER	0	-0.002	-0.007	107.844	0.000	0.000	0.000	0.000	0.000
191	B	308	LYS	1	0.926	0.962	110.073	-0.003	-0.003	0.000	0.000	0.000
192	B	309	LEU	0	0.090	0.065	106.238	0.000	0.000	0.000	0.000	0.000
193	B	310	ALA	0	-0.011	-0.003	110.049	0.000	0.000	0.000	0.000	0.000
194	B	311	ILE	0	-0.125	-0.056	111.893	0.000	0.000	0.000	0.000	0.000
195	B	312	GLU	-1	-0.949	-0.990	110.832	0.003	0.003	0.000	0.000	0.000
196	B	313	SER	0	-0.006	-0.011	110.663	0.000	0.000	0.000	0.000	0.000
197	B	314	LYS	1	0.898	0.952	112.796	-0.002	-0.002	0.000	0.000	0.000
198	B	315	ASN	0	-0.013	0.002	111.167	0.000	0.000	0.000	0.000	0.000
199	B	316	GLY	0	0.005	-0.014	114.643	0.000	0.000	0.000	0.000	0.000
200	B	317	HIS	0	0.027	-0.001	117.160	0.000	0.000	0.000	0.000	0.000
201	B	318	LEU	0	0.016	0.012	109.850	0.000	0.000	0.000	0.000	0.000
202	B	319	SER	0	0.016	-0.005	113.275	0.000	0.000	0.000	0.000	0.000
203	B	320	VAL	0	0.013	0.017	114.312	0.000	0.000	0.000	0.000	0.000
204	B	321	LEU	0	-0.004	0.028	113.474	0.000	0.000	0.000	0.000	0.000
205	B	322	ILE	0	0.031	0.027	108.567	0.000	0.000	0.000	0.000	0.000
206	B	323	SER	0	-0.088	-0.066	110.986	0.000	0.000	0.000	0.000	0.000
207	B	324	TYR	0	-0.011	-0.020	112.883	0.000	0.000	0.000	0.000	0.000
208	B	325	LEU	0	-0.023	-0.012	106.456	0.000	0.000	0.000	0.000	0.000
209	B	326	GLY	0	0.071	0.035	107.693	0.000	0.000	0.000	0.000	0.000
210	B	327	SER	0	-0.083	-0.035	108.711	0.000	0.000	0.000	0.000	0.000
211	B	328	ASN	0	-0.002	0.030	108.477	0.000	0.000	0.000	0.000	0.000
212	B	329	ASP	-1	-0.826	-0.934	110.784	0.001	0.001	0.000	0.000	0.000
213	B	330	PRO	0	0.060	0.024	112.919	0.000	0.000	0.000	0.000	0.000
214	B	331	ARG	1	0.840	0.926	113.951	-0.001	-0.001	0.000	0.000	0.000
215	B	332	ILE	0	-0.008	-0.008	112.844	0.000	0.000	0.000	0.000	0.000
216	B	333	ARG	1	0.891	0.943	108.768	-0.001	-0.001	0.000	0.000	0.000
217	B	334	ASP	-1	-0.872	-0.938	111.625	0.001	0.001	0.000	0.000	0.000
218	B	335	LEU	0	-0.069	-0.036	113.613	0.000	0.000	0.000	0.000	0.000
219	B	336	ALA	0	-0.018	-0.001	110.768	0.000	0.000	0.000	0.000	0.000
220	B	337	GLU	-1	-0.811	-0.917	107.468	0.001	0.001	0.000	0.000	0.000
221	B	338	LEU	0	-0.037	-0.004	110.884	0.000	0.000	0.000	0.000	0.000
222	B	339	GLN	0	-0.076	-0.042	113.433	0.000	0.000	0.000	0.000	0.000
223	B	340	LEU	0	0.043	0.017	106.958	0.000	0.000	0.000	0.000	0.000
224	B	341	GLN	0	0.015	0.007	109.780	0.000	0.000	0.000	0.000	0.000
225	B	342	LYS	1	0.882	0.941	111.357	-0.001	-0.001	0.000	0.000	0.000
226	B	343	TRP	0	-0.006	-0.004	110.253	0.000	0.000	0.000	0.000	0.000
227	B	344	SER	0	-0.056	-0.004	107.309	0.000	0.000	0.000	0.000	0.000
228	B	345	THR	0	-0.042	-0.041	109.204	0.000	0.000	0.000	0.000	0.000
229	B	346	GLY	0	0.028	0.003	111.340	0.000	0.000	0.000	0.000	0.000
230	B	347	GLY	0	-0.025	-0.014	111.851	0.000	0.000	0.000	0.000	0.000
231	B	348	CYS	0	-0.036	-0.004	111.287	0.000	0.000	0.000	0.000	0.000
232	B	349	SER	0	-0.040	-0.026	109.599	0.000	0.000	0.000	0.000	0.000
233	B	350	ILE	0	-0.006	0.014	108.247	0.000	0.000	0.000	0.000	0.000
234	B	351	ASP	-1	-0.824	-0.906	106.472	0.003	0.003	0.000	0.000	0.000
235	B	352	LYS	1	0.988	0.969	99.924	-0.003	-0.003	0.000	0.000	0.000
236	B	353	ASN	0	0.035	0.007	102.056	0.000	0.000	0.000	0.000	0.000
237	B	354	ILE	0	0.027	0.024	104.593	0.000	0.000	0.000	0.000	0.000
238	B	355	SER	0	0.001	-0.003	105.042	0.000	0.000	0.000	0.000	0.000
239	B	356	LYS	1	0.960	1.000	98.651	-0.003	-0.003	0.000	0.000	0.000
240	B	357	ILE	0	0.008	-0.001	103.925	0.000	0.000	0.000	0.000	0.000
241	B	358	TYR	0	0.001	-0.010	106.344	0.000	0.000	0.000	0.000	0.000
242	B	359	LYS	1	0.876	0.954	102.679	-0.002	-0.002	0.000	0.000	0.000
243	B	360	LEU	0	-0.033	0.006	101.401	0.000	0.000	0.000	0.000	0.000
244	B	361	LEU	0	-0.024	-0.014	105.090	0.000	0.000	0.000	0.000	0.000
245	B	362	SER	0	-0.090	-0.059	105.946	0.000	0.000	0.000	0.000	0.000
246	B	363	GLY	0	0.035	0.020	105.949	0.000	0.000	0.000	0.000	0.000
247	B	364	SER	0	0.016	0.009	102.632	0.000	0.000	0.000	0.000	0.000
248	B	365	PRO	0	-0.008	-0.010	99.984	0.000	0.000	0.000	0.000	0.000
249	B	366	PHE	0	0.048	0.018	96.297	0.000	0.000	0.000	0.000	0.000
250	B	367	GLU	-1	-0.883	-0.931	98.620	0.001	0.001	0.000	0.000	0.000
251	B	368	GLY	0	0.015	-0.002	100.130	0.000	0.000	0.000	0.000	0.000
252	B	369	LEU	0	-0.053	-0.019	101.112	0.000	0.000	0.000	0.000	0.000
253	B	370	PHE	0	0.009	-0.030	102.198	0.000	0.000	0.000	0.000	0.000
254	B	371	SER	0	-0.096	-0.047	98.297	0.000	0.000	0.000	0.000	0.000
255	B	372	LEU	0	0.074	0.050	97.996	0.000	0.000	0.000	0.000	0.000
256	B	373	LYS	1	0.909	0.958	90.303	-0.002	-0.002	0.000	0.000	0.000
257	B	374	GLU	-1	-0.903	-0.950	92.996	0.003	0.003	0.000	0.000	0.000
258	B	375	LEU	0	-0.067	-0.030	92.562	0.000	0.000	0.000	0.000	0.000
259	B	376	GLU	-1	-0.898	-0.970	88.312	0.002	0.002	0.000	0.000	0.000
260	B	377	SER	0	-0.055	-0.016	87.687	0.000	0.000	0.000	0.000	0.000
261	B	378	GLU	-1	-0.984	-0.982	88.523	0.004	0.004	0.000	0.000	0.000
262	B	379	PHE	0	-0.040	-0.042	90.399	0.000	0.000	0.000	0.000	0.000
263	B	380	SER	0	0.048	0.039	87.650	0.000	0.000	0.000	0.000	0.000
264	B	381	TRP	0	0.010	0.001	84.570	0.000	0.000	0.000	0.000	0.000
265	B	382	LEU	0	-0.013	-0.007	88.693	0.000	0.000	0.000	0.000	0.000
266	B	383	CYS	0	-0.013	-0.005	90.399	0.000	0.000	0.000	0.000	0.000
267	B	384	LEU	0	0.001	-0.005	92.235	0.000	0.000	0.000	0.000	0.000
268	B	385	LEU	0	0.009	0.008	91.544	0.000	0.000	0.000	0.000	0.000
269	B	386	ASN	0	0.020	0.008	94.227	0.000	0.000	0.000	0.000	0.000
270	B	387	LEU	0	0.016	0.021	96.554	0.000	0.000	0.000	0.000	0.000
271	B	388	THR	0	0.000	-0.025	96.819	0.000	0.000	0.000	0.000	0.000
272	B	389	LEU	0	-0.015	-0.015	95.457	0.000	0.000	0.000	0.000	0.000
273	B	390	CYS	0	-0.070	-0.009	99.461	0.000	0.000	0.000	0.000	0.000
274	B	391	TYR	0	-0.053	-0.055	102.195	0.000	0.000	0.000	0.000	0.000
275	B	392	GLY	0	0.017	0.004	102.041	0.000	0.000	0.000	0.000	0.000
276	B	393	GLN	0	-0.021	0.021	103.006	0.000	0.000	0.000	0.000	0.000
277	B	394	ILE	0	-0.004	-0.024	103.694	0.000	0.000	0.000	0.000	0.000
278	B	395	ASP	-1	-0.933	-0.979	105.271	0.001	0.001	0.000	0.000	0.000
279	B	396	GLU	-1	-0.821	-0.903	107.289	0.001	0.001	0.000	0.000	0.000
280	B	397	TYR	0	0.012	0.034	101.435	0.000	0.000	0.000	0.000	0.000
281	B	398	SER	0	-0.027	0.020	100.184	0.000	0.000	0.000	0.000	0.000
282	B	399	LEU	0	0.048	-0.001	97.473	0.000	0.000	0.000	0.000	0.000
283	B	400	GLU	-1	-0.890	-0.941	95.721	0.001	0.001	0.000	0.000	0.000
284	B	401	SER	0	0.037	-0.022	96.256	0.000	0.000	0.000	0.000	0.000
285	B	402	LEU	0	-0.016	0.013	98.049	0.000	0.000	0.000	0.000	0.000
286	B	403	VAL	0	0.022	0.000	92.702	0.000	0.000	0.000	0.000	0.000
287	B	404	GLN	0	-0.032	-0.016	90.723	0.000	0.000	0.000	0.000	0.000
288	B	405	SER	0	0.017	0.018	93.940	0.000	0.000	0.000	0.000	0.000
289	B	406	HIS	0	0.002	0.029	92.228	0.000	0.000	0.000	0.000	0.000
290	B	407	LEU	0	0.013	-0.015	89.015	0.000	0.000	0.000	0.000	0.000
291	B	408	ASP	-1	-0.923	-0.951	90.386	0.001	0.001	0.000	0.000	0.000
292	B	409	LYS	1	0.810	0.916	92.236	-0.001	-0.001	0.000	0.000	0.000
293	B	410	PHE	0	-0.065	-0.044	89.056	0.000	0.000	0.000	0.000	0.000
294	B	411	SER	0	-0.024	0.009	84.185	0.000	0.000	0.000	0.000	0.000
295	B	412	LEU	0	0.018	0.005	84.345	0.000	0.000	0.000	0.000	0.000
296	B	413	PRO	0	-0.006	-0.014	79.716	0.000	0.000	0.000	0.000	0.000
297	B	414	TYR	0	0.072	0.035	76.685	0.000	0.000	0.000	0.000	0.000
298	B	415	ASP	-1	-0.905	-0.944	74.046	0.002	0.002	0.000	0.000	0.000
299	B	416	ASP	-1	-0.828	-0.923	76.997	0.003	0.003	0.000	0.000	0.000
300	B	417	PRO	0	0.020	0.005	78.781	0.000	0.000	0.000	0.000	0.000
301	B	418	ILE	0	-0.011	-0.011	81.140	0.000	0.000	0.000	0.000	0.000
302	B	419	GLY	0	0.036	0.013	83.658	0.000	0.000	0.000	0.000	0.000
303	B	420	VAL	0	0.016	0.001	80.386	0.000	0.000	0.000	0.000	0.000
304	B	421	ILE	0	-0.026	-0.006	83.469	0.000	0.000	0.000	0.000	0.000
305	B	422	PHE	0	0.037	0.022	86.133	0.000	0.000	0.000	0.000	0.000
306	B	423	GLN	0	0.019	0.015	84.229	0.000	0.000	0.000	0.000	0.000
307	B	424	LEU	0	-0.016	-0.003	83.243	0.000	0.000	0.000	0.000	0.000
308	B	425	TYR	0	-0.029	-0.022	87.496	0.000	0.000	0.000	0.000	0.000
309	B	426	ALA	0	0.029	-0.003	90.881	0.000	0.000	0.000	0.000	0.000
310	B	427	ALA	0	-0.031	-0.011	88.918	0.000	0.000	0.000	0.000	0.000
311	B	428	ASN	0	-0.027	-0.040	90.867	0.000	0.000	0.000	0.000	0.000
312	B	429	GLU	-1	-0.889	-0.917	92.705	0.000	0.000	0.000	0.000	0.000
313	B	430	ASN	0	-0.099	-0.055	88.507	0.000	0.000	0.000	0.000	0.000
314	B	431	THR	0	0.046	0.024	86.848	0.000	0.000	0.000	0.000	0.000
315	B	432	GLU	-1	-0.752	-0.850	83.578	-0.001	-0.001	0.000	0.000	0.000
316	B	433	LYS	1	0.896	0.967	83.500	0.000	0.000	0.000	0.000	0.000
317	B	434	LEU	0	0.077	0.044	82.838	0.000	0.000	0.000	0.000	0.000
318	B	435	TYR	0	0.003	-0.004	78.580	0.000	0.000	0.000	0.000	0.000
319	B	436	LYS	1	0.923	0.949	79.014	0.002	0.002	0.000	0.000	0.000
320	B	437	GLU	-1	-0.905	-0.965	78.048	0.000	0.000	0.000	0.000	0.000
321	B	438	VAL	0	-0.055	-0.028	78.105	0.000	0.000	0.000	0.000	0.000
322	B	439	ARG	1	0.925	0.953	73.930	0.000	0.000	0.000	0.000	0.000
323	B	440	GLN	0	-0.074	-0.019	73.479	0.000	0.000	0.000	0.000	0.000
324	B	441	ARG	1	0.867	0.934	74.163	0.000	0.000	0.000	0.000	0.000
325	B	442	THR	0	-0.032	0.000	73.814	0.000	0.000	0.000	0.000	0.000
326	B	443	ASN	0	-0.005	-0.016	69.921	0.000	0.000	0.000	0.000	0.000
327	B	444	ALA	0	0.010	0.013	73.514	0.000	0.000	0.000	0.000	0.000
328	B	445	LEU	0	-0.034	-0.009	76.280	0.000	0.000	0.000	0.000	0.000
329	B	446	ASP	-1	-0.738	-0.857	74.212	0.002	0.002	0.000	0.000	0.000
330	B	447	VAL	0	0.061	0.003	71.267	0.000	0.000	0.000	0.000	0.000
331	B	448	GLN	0	0.041	0.041	74.671	0.000	0.000	0.000	0.000	0.000
332	B	449	PHE	0	-0.006	-0.014	76.981	0.000	0.000	0.000	0.000	0.000
333	B	450	CYS	0	-0.062	-0.025	77.513	0.000	0.000	0.000	0.000	0.000
334	B	451	TRP	0	0.029	0.031	78.209	0.000	0.000	0.000	0.000	0.000
335	B	452	TYR	0	0.042	-0.004	80.078	0.000	0.000	0.000	0.000	0.000
336	B	453	LEU	0	-0.025	-0.012	82.690	0.000	0.000	0.000	0.000	0.000
337	B	454	ILE	0	-0.014	-0.013	80.767	0.000	0.000	0.000	0.000	0.000
338	B	455	GLN	0	-0.001	-0.012	82.627	0.000	0.000	0.000	0.000	0.000
339	B	456	THR	0	-0.005	0.009	85.737	0.000	0.000	0.000	0.000	0.000
340	B	457	LEU	0	-0.030	-0.035	87.864	0.000	0.000	0.000	0.000	0.000
341	B	458	ARG	1	0.893	0.982	84.936	0.001	0.001	0.000	0.000	0.000
342	B	459	PHE	0	-0.061	-0.038	86.864	0.000	0.000	0.000	0.000	0.000
343	B	460	ASN	0	0.014	0.012	91.470	0.000	0.000	0.000	0.000	0.000
344	B	461	GLY	0	-0.052	0.000	93.706	0.000	0.000	0.000	0.000	0.000
345	B	462	THR	0	-0.032	-0.021	92.413	0.000	0.000	0.000	0.000	0.000
346	B	463	ARG	1	0.843	0.924	89.934	0.000	0.000	0.000	0.000	0.000
347	B	464	VAL	0	-0.004	0.016	90.141	0.000	0.000	0.000	0.000	0.000
348	B	465	PHE	0	0.025	-0.011	83.916	0.000	0.000	0.000	0.000	0.000
349	B	466	SER	0	-0.084	-0.061	82.880	0.000	0.000	0.000	0.000	0.000
350	B	467	LYS	1	0.943	0.982	83.775	0.002	0.002	0.000	0.000	0.000
351	B	468	GLU	-1	-0.793	-0.912	79.404	-0.002	-0.002	0.000	0.000	0.000
352	B	469	THR	0	-0.021	-0.021	79.154	0.000	0.000	0.000	0.000	0.000
353	B	470	SER	0	0.027	0.005	79.993	0.000	0.000	0.000	0.000	0.000
354	B	471	ASP	-1	-0.767	-0.836	78.286	-0.002	-0.002	0.000	0.000	0.000
355	B	472	GLU	-1	-1.001	-0.987	74.376	-0.001	-0.001	0.000	0.000	0.000
356	B	473	ALA	0	0.005	-0.006	75.160	0.000	0.000	0.000	0.000	0.000
357	B	474	THR	0	-0.029	-0.038	76.655	0.000	0.000	0.000	0.000	0.000
358	B	475	PHE	0	-0.009	-0.008	72.572	0.000	0.000	0.000	0.000	0.000
359	B	476	ALA	0	0.021	0.017	71.488	0.000	0.000	0.000	0.000	0.000
360	B	477	PHE	0	0.014	-0.001	71.775	0.000	0.000	0.000	0.000	0.000
361	B	478	ALA	0	0.029	-0.001	73.247	0.000	0.000	0.000	0.000	0.000
362	B	479	ALA	0	0.010	0.006	68.437	0.000	0.000	0.000	0.000	0.000
363	B	480	GLN	0	-0.044	-0.031	67.572	0.000	0.000	0.000	0.000	0.000
364	B	481	LEU	0	-0.030	-0.004	69.407	0.000	0.000	0.000	0.000	0.000
365	B	482	GLU	-1	-0.794	-0.885	67.409	-0.001	-0.001	0.000	0.000	0.000
366	B	483	PHE	0	-0.023	-0.022	63.898	0.000	0.000	0.000	0.000	0.000
367	B	484	ALA	0	-0.026	-0.008	65.458	0.000	0.000	0.000	0.000	0.000
368	B	485	GLN	0	-0.070	-0.046	64.490	0.000	0.000	0.000	0.000	0.000
369	B	486	LEU	0	-0.003	0.020	68.208	0.000	0.000	0.000	0.000	0.000
370	B	487	HIS	0	0.076	0.009	67.342	0.000	0.000	0.000	0.000	0.000
371	B	488	GLY	0	0.063	0.041	72.537	0.000	0.000	0.000	0.000	0.000
372	B	489	HIS	1	0.953	0.970	75.501	-0.001	-0.001	0.000	0.000	0.000
373	B	490	SER	0	-0.025	-0.020	72.548	0.000	0.000	0.000	0.000	0.000
374	B	491	LEU	0	0.036	0.054	74.837	0.000	0.000	0.000	0.000	0.000
375	B	492	PHE	0	0.008	-0.012	76.769	0.000	0.000	0.000	0.000	0.000
376	B	493	VAL	0	-0.001	0.007	77.154	0.000	0.000	0.000	0.000	0.000
377	B	494	SER	0	-0.026	-0.042	75.941	0.000	0.000	0.000	0.000	0.000
378	B	495	CYS	0	-0.067	-0.034	78.027	0.000	0.000	0.000	0.000	0.000
379	B	496	PHE	0	-0.072	-0.036	81.624	0.000	0.000	0.000	0.000	0.000
380	B	497	LEU	0	0.016	0.013	76.537	0.000	0.000	0.000	0.000	0.000
381	B	498	ASN	0	-0.101	-0.093	81.150	0.000	0.000	0.000	0.000	0.000
382	B	499	ASP	-1	-0.866	-0.940	78.343	-0.003	-0.003	0.000	0.000	0.000
383	B	500	ASP	-1	-0.800	-0.905	80.321	-0.003	-0.003	0.000	0.000	0.000
384	B	501	LYS	1	0.925	0.972	77.217	0.004	0.004	0.000	0.000	0.000
385	B	502	ALA	0	0.057	0.029	75.708	0.000	0.000	0.000	0.000	0.000
386	B	503	ALA	0	0.028	0.039	76.022	0.000	0.000	0.000	0.000	0.000
387	B	504	GLU	-1	-0.937	-0.978	77.374	-0.004	-0.004	0.000	0.000	0.000
388	B	505	ASP	-1	-0.972	-0.993	71.798	-0.004	-0.004	0.000	0.000	0.000
389	B	506	THR	0	-0.012	-0.037	72.573	0.000	0.000	0.000	0.000	0.000
390	B	507	ILE	0	-0.003	0.010	73.342	0.000	0.000	0.000	0.000	0.000
391	B	508	LYS	1	0.953	0.943	73.022	0.004	0.004	0.000	0.000	0.000
392	B	509	ARG	1	0.870	0.944	67.772	0.003	0.003	0.000	0.000	0.000
393	B	510	LEU	0	-0.030	-0.011	69.930	0.000	0.000	0.000	0.000	0.000
394	B	511	VAL	0	0.021	0.009	71.286	0.000	0.000	0.000	0.000	0.000
395	B	512	MET	0	0.006	-0.034	70.581	0.000	0.000	0.000	0.000	0.000
396	B	513	ARG	1	0.717	0.880	65.035	0.002	0.002	0.000	0.000	0.000
397	B	514	GLU	-1	-0.883	-0.949	66.554	-0.001	-0.001	0.000	0.000	0.000
398	B	515	ILE	0	-0.036	-0.010	69.861	0.000	0.000	0.000	0.000	0.000
399	B	516	THR	0	-0.078	-0.038	69.408	0.000	0.000	0.000	0.000	0.000
400	B	517	LEU	0	0.051	0.008	68.119	0.000	0.000	0.000	0.000	0.000
401	B	518	LEU	0	-0.012	0.026	72.328	0.000	0.000	0.000	0.000	0.000
402	B	519	ARG	1	0.940	0.978	75.396	0.001	0.001	0.000	0.000	0.000
403	B	520	ALA	0	-0.003	0.018	75.486	0.000	0.000	0.000	0.000	0.000
404	B	521	SER	0	0.020	0.030	77.535	0.000	0.000	0.000	0.000	0.000
405	B	522	THR	0	-0.008	-0.040	80.357	0.000	0.000	0.000	0.000	0.000
406	B	523	ASN	0	0.071	0.053	78.959	0.000	0.000	0.000	0.000	0.000
407	B	524	ASP	-1	-0.772	-0.949	77.092	0.001	0.001	0.000	0.000	0.000
408	B	525	HIS	0	-0.024	-0.007	80.025	0.000	0.000	0.000	0.000	0.000
409	B	526	ILE	0	-0.048	-0.077	82.889	0.000	0.000	0.000	0.000	0.000
410	B	527	LEU	0	0.023	0.057	78.142	0.000	0.000	0.000	0.000	0.000
411	B	528	ASN	0	-0.075	-0.044	78.609	0.000	0.000	0.000	0.000	0.000
412	B	529	ARG	1	0.856	0.950	81.562	0.000	0.000	0.000	0.000	0.000
413	B	530	LEU	0	-0.039	0.003	81.228	0.000	0.000	0.000	0.000	0.000
414	B	531	LYS	1	0.904	0.935	83.960	0.001	0.001	0.000	0.000	0.000
415	B	532	ILE	0	-0.007	0.034	79.100	0.000	0.000	0.000	0.000	0.000
416	B	533	PRO	0	0.010	0.004	80.986	0.000	0.000	0.000	0.000	0.000
417	B	534	SER	0	0.053	0.006	81.780	0.000	0.000	0.000	0.000	0.000
418	B	535	GLN	0	0.002	0.001	79.812	0.000	0.000	0.000	0.000	0.000
419	B	536	LEU	0	-0.026	0.008	75.386	0.000	0.000	0.000	0.000	0.000
420	B	537	ILE	0	0.013	0.027	76.952	0.000	0.000	0.000	0.000	0.000
421	B	538	PHE	0	0.013	0.000	77.318	0.000	0.000	0.000	0.000	0.000
422	B	539	ASN	0	-0.010	-0.009	76.026	0.000	0.000	0.000	0.000	0.000
423	B	540	ALA	0	-0.012	0.017	72.691	0.000	0.000	0.000	0.000	0.000
424	B	541	GLN	0	0.006	-0.021	72.428	0.000	0.000	0.000	0.000	0.000
425	B	542	ALA	0	0.072	0.061	73.512	0.000	0.000	0.000	0.000	0.000
426	B	543	LEU	0	-0.084	-0.041	67.466	0.000	0.000	0.000	0.000	0.000
427	B	544	LYS	1	0.909	0.977	66.784	0.002	0.002	0.000	0.000	0.000
428	B	545	ASP	-1	-0.796	-0.913	69.250	-0.003	-0.003	0.000	0.000	0.000
429	B	546	ARG	1	0.833	0.922	67.158	0.005	0.005	0.000	0.000	0.000
430	B	547	TYR	0	-0.083	-0.045	61.756	0.000	0.000	0.000	0.000	0.000
431	B	548	GLU	-1	-0.930	-0.976	64.402	-0.002	-0.002	0.000	0.000	0.000
432	B	549	GLY	0	-0.080	-0.022	66.648	0.000	0.000	0.000	0.000	0.000
433	B	550	ASN	0	-0.027	-0.022	67.761	0.000	0.000	0.000	0.000	0.000
434	B	551	TYR	0	-0.070	-0.037	71.470	0.000	0.000	0.000	0.000	0.000
435	B	552	LEU	-1	-0.914	-0.936	73.804	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:118:ACE )