FMO DATABASE

FMODB ID: 3997L

Calculation Name: 4KM9-A-Xray372

Preferred Name: Suppressor of fused homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KM9

Chain ID: A

ChEMBL ID: CHEMBL5390

UniProt ID: Q9UMX1

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6134941.098766
FMO2-HF: Nuclear repulsion	5982745.851891
FMO2-HF: Total energy	-152195.246875
FMO2-MP2: Total energy	-152640.935566

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:21:THR)

Summations of interaction energy for fragment #1(A:21:THR)

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.
-1.32	0.378	-0.011	-0.686	-1	0.003

Interaction energy analysis for fragmet #1(A:21:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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	23	PRO	0	0.008	0.008	3.757	-0.259	1.354	-0.010	-0.682	-0.921	0.003
4	A	24	PRO	0	0.027	0.022	5.943	0.358	0.358	0.000	0.000	0.000	0.000
5	A	25	ALA	0	0.007	-0.006	8.545	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	26	PHE	0	-0.008	-0.022	12.083	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	27	ALA	0	0.073	0.023	10.554	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	28	SER	0	-0.038	-0.024	12.495	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.027	-0.008	15.672	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	30	PHE	0	-0.046	0.004	12.439	0.001	0.001	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.011	0.020	15.296	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.026	-0.001	13.816	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	33	GLY	0	0.062	0.037	13.568	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	34	LEU	0	0.014	-0.004	13.799	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	35	HIS	0	-0.081	-0.043	7.835	0.053	0.053	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.016	0.009	9.747	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	37	ILE	0	0.049	0.041	10.225	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	38	TYR	0	-0.008	-0.014	10.097	0.059	0.059	0.000	0.000	0.000	0.000
19	A	39	GLY	0	-0.027	-0.015	6.736	0.115	0.115	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.807	-0.914	6.883	-0.315	-0.315	0.000	0.000	0.000	0.000
21	A	41	CYS	0	-0.046	-0.017	9.461	0.051	0.051	0.000	0.000	0.000	0.000
22	A	42	ARG	1	0.867	0.924	4.452	-1.197	-1.112	-0.001	-0.004	-0.079	0.000
23	A	43	ARG	1	0.835	0.939	5.760	0.605	0.605	0.000	0.000	0.000	0.000
24	A	44	LEU	0	-0.035	-0.012	7.011	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	45	TYR	0	-0.040	-0.029	10.591	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	46	PRO	0	-0.018	-0.006	7.057	0.086	0.086	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.876	-0.942	8.911	0.173	0.173	0.000	0.000	0.000	0.000
28	A	48	GLN	0	-0.086	-0.050	12.347	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	49	PRO	0	0.008	-0.002	10.754	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	50	ASN	0	-0.063	-0.030	12.819	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	51	PRO	0	0.013	0.032	15.031	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.020	0.000	18.079	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	53	GLN	0	-0.024	-0.037	17.046	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.010	0.011	21.854	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.048	-0.022	23.437	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.087	0.055	24.864	0.000	0.000	0.000	0.000	0.000	0.000
37	A	57	ILE	0	-0.036	-0.033	26.653	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	VAL	0	-0.029	-0.018	28.990	0.000	0.000	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.914	0.958	24.684	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	60	TYR	0	0.104	0.061	29.065	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	61	TRP	0	0.008	0.000	25.020	0.000	0.000	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.097	-0.051	31.016	0.001	0.001	0.000	0.000	0.000	0.000
43	A	63	GLY	0	-0.014	-0.003	33.784	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	GLY	0	-0.066	-0.015	32.786	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	PRO	0	0.001	0.000	33.637	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.862	-0.935	29.223	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	67	PRO	0	-0.021	-0.015	28.305	0.001	0.001	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.043	-0.002	23.646	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.778	-0.898	22.190	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	70	TYR	0	-0.057	-0.038	19.571	0.007	0.007	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.036	0.021	20.995	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.004	0.006	15.880	0.010	0.010	0.000	0.000	0.000	0.000
53	A	73	MET	0	-0.040	-0.003	18.830	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	74	TYR	0	0.022	0.019	12.726	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.945	0.972	18.173	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	76	ASN	0	0.023	0.003	17.041	0.010	0.010	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.004	-0.006	17.971	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	GLY	0	0.014	0.022	19.980	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.003	-0.028	20.696	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	80	PRO	0	0.032	0.035	22.939	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	81	SER	0	-0.067	-0.024	23.893	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	ALA	0	-0.022	-0.010	24.251	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.034	-0.017	26.170	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	84	ILE	0	-0.015	-0.005	22.634	0.000	0.000	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.032	0.005	25.090	0.003	0.003	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.890	-0.925	23.144	0.005	0.005	0.000	0.000	0.000	0.000
67	A	87	HIS	0	-0.067	-0.046	21.317	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	88	TRP	0	-0.046	-0.041	22.366	0.010	0.010	0.000	0.000	0.000	0.000
69	A	89	HIS	0	0.018	0.031	16.949	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	TYR	0	-0.066	-0.054	20.361	0.012	0.012	0.000	0.000	0.000	0.000
71	A	91	ILE	0	0.039	0.000	15.205	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	92	SER	0	-0.035	-0.030	19.156	0.010	0.010	0.000	0.000	0.000	0.000
73	A	93	PHE	0	-0.063	-0.031	14.564	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.017	-0.020	19.980	0.009	0.009	0.000	0.000	0.000	0.000
75	A	95	LEU	0	0.008	0.021	22.647	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.047	-0.035	18.946	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.800	-0.923	21.022	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.054	-0.021	17.608	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	99	TYR	0	-0.075	-0.085	18.345	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.066	0.053	20.945	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.844	-0.874	22.517	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	102	ASN	0	-0.022	-0.019	25.688	0.004	0.004	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.739	0.834	24.199	0.015	0.015	0.000	0.000	0.000	0.000
84	A	104	VAL	0	-0.051	-0.033	25.725	0.003	0.003	0.000	0.000	0.000	0.000
85	A	105	HIS	0	0.007	0.015	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.925	-0.964	27.092	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	107	PHE	0	-0.039	-0.014	21.963	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	108	THR	0	0.034	0.023	23.933	0.001	0.001	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.032	-0.007	23.034	0.003	0.003	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.050	-0.035	18.354	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.921	-0.945	20.589	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.008	0.012	23.203	0.004	0.004	0.000	0.000	0.000	0.000
93	A	113	PRO	0	0.015	0.001	22.162	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.044	0.040	19.116	0.009	0.009	0.000	0.000	0.000	0.000
95	A	115	GLY	0	0.003	0.003	21.616	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	116	PHE	0	0.020	0.002	24.228	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	GLY	0	-0.038	-0.015	22.378	0.001	0.001	0.000	0.000	0.000	0.000
98	A	118	PHE	0	-0.026	-0.018	20.748	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.684	-0.798	18.201	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	120	LEU	0	0.010	0.009	20.803	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	121	THR	0	-0.039	-0.052	18.276	0.003	0.003	0.000	0.000	0.000	0.000
102	A	122	PHE	0	0.006	0.000	21.518	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ARG	1	0.858	0.923	17.578	0.051	0.051	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.012	0.033	24.149	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.874	0.935	26.289	0.011	0.011	0.000	0.000	0.000	0.000
106	A	126	ARG	1	0.864	0.946	25.471	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	127	GLU	-1	-0.852	-0.920	28.403	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.057	-0.051	30.847	0.003	0.003	0.000	0.000	0.000	0.000
109	A	129	GLY	0	-0.003	-0.002	32.856	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.790	-0.872	28.997	0.011	0.011	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.069	-0.043	27.920	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.008	-0.013	25.774	0.006	0.006	0.000	0.000	0.000	0.000
113	A	133	PRO	0	0.021	0.024	23.279	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	134	PRO	0	0.017	0.021	26.468	0.002	0.002	0.000	0.000	0.000	0.000
115	A	135	THR	0	0.054	0.012	27.328	0.000	0.000	0.000	0.000	0.000	0.000
116	A	136	TRP	0	0.072	0.042	28.900	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.013	0.017	26.869	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	ALA	0	0.018	0.001	25.840	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.921	-0.956	27.079	0.002	0.002	0.000	0.000	0.000	0.000
120	A	140	LEU	0	-0.023	-0.006	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	MET	0	-0.018	-0.018	22.445	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	GLN	0	0.027	0.023	26.836	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	143	GLY	0	-0.013	-0.022	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	LEU	0	0.003	-0.002	28.730	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	ALA	0	0.033	0.013	27.474	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	146	ARG	1	0.859	0.923	29.428	0.004	0.004	0.000	0.000	0.000	0.000
127	A	147	TYR	0	0.003	0.030	32.802	0.000	0.000	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.012	0.013	28.449	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	PHE	0	-0.011	-0.008	26.457	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	GLN	0	-0.090	-0.044	32.044	0.002	0.002	0.000	0.000	0.000	0.000
131	A	151	SER	0	-0.050	-0.033	34.881	0.001	0.001	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.977	-0.979	32.657	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	153	ASN	0	-0.042	-0.018	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	154	THR	0	-0.030	-0.026	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	155	PHE	0	0.006	0.006	28.372	0.001	0.001	0.000	0.000	0.000	0.000
136	A	156	CYS	0	-0.024	-0.012	27.265	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	157	SER	0	0.003	-0.008	25.898	0.001	0.001	0.000	0.000	0.000	0.000
138	A	158	GLY	0	-0.046	-0.027	27.759	0.001	0.001	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.840	-0.917	30.940	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	160	HIS	0	-0.002	-0.015	31.891	0.001	0.001	0.000	0.000	0.000	0.000
141	A	161	VAL	0	-0.003	-0.011	32.639	0.001	0.001	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.031	-0.020	35.481	0.001	0.001	0.000	0.000	0.000	0.000
143	A	163	TRP	0	-0.031	-0.018	34.912	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	HIS	0	-0.026	-0.017	38.291	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	SER	0	0.045	0.026	39.469	0.001	0.001	0.000	0.000	0.000	0.000
146	A	166	PRO	0	0.014	0.025	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.009	0.004	32.481	0.001	0.001	0.000	0.000	0.000	0.000
148	A	168	ASP	-1	-0.839	-0.941	34.296	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	169	ASN	0	-0.067	-0.043	35.402	0.001	0.001	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.098	-0.045	37.542	0.001	0.001	0.000	0.000	0.000	0.000
151	A	171	GLU	-1	-0.918	-0.959	40.216	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	172	SER	0	-0.107	-0.064	37.834	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	173	ARG	1	0.896	0.947	40.029	0.012	0.012	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.030	-0.007	34.124	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	175	GLN	0	0.010	-0.002	37.350	0.001	0.001	0.000	0.000	0.000	0.000
156	A	176	HIS	0	0.028	0.022	36.681	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	MET	0	-0.015	-0.003	31.537	0.000	0.000	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.005	0.001	31.213	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	LEU	0	0.013	0.019	27.321	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.018	0.015	24.513	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.922	-0.949	21.350	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.774	-0.877	17.970	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.009	0.012	18.765	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.069	-0.046	14.632	0.002	0.002	0.000	0.000	0.000	0.000
165	A	185	MET	0	-0.061	-0.017	13.618	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	186	GLN	0	0.043	0.032	11.789	0.027	0.027	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.004	0.001	13.524	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	188	VAL	0	-0.030	-0.002	10.990	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	189	GLN	0	-0.039	-0.034	12.878	0.042	0.042	0.000	0.000	0.000	0.000
170	A	190	THR	0	-0.029	-0.015	13.448	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	191	PRO	0	-0.042	-0.050	14.149	0.011	0.011	0.000	0.000	0.000	0.000
172	A	192	PHE	0	-0.035	-0.030	17.105	0.014	0.014	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.109	0.078	18.523	0.010	0.010	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.071	-0.033	17.431	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	195	VAL	0	-0.011	-0.007	16.220	0.016	0.016	0.000	0.000	0.000	0.000
176	A	196	THR	0	-0.015	-0.005	16.816	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	197	PHE	0	0.042	-0.008	14.230	0.008	0.008	0.000	0.000	0.000	0.000
178	A	198	LEU	0	0.010	0.022	19.559	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	199	GLN	0	-0.041	-0.030	22.054	0.002	0.002	0.000	0.000	0.000	0.000
180	A	200	ILE	0	0.011	-0.006	23.590	0.001	0.001	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.030	-0.014	26.784	0.001	0.001	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.023	0.014	29.217	0.001	0.001	0.000	0.000	0.000	0.000
183	A	203	VAL	0	-0.034	-0.026	32.457	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	204	CYS	0	-0.014	-0.013	35.605	0.002	0.002	0.000	0.000	0.000	0.000
185	A	205	THR	0	0.010	-0.005	39.371	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.768	-0.902	41.877	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.798	-0.915	37.075	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.031	-0.010	37.524	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	209	HIS	0	-0.019	-0.015	39.209	0.000	0.000	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.002	0.000	40.004	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.023	-0.013	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	212	GLN	0	-0.028	0.005	38.509	0.000	0.000	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.032	-0.018	40.988	0.001	0.001	0.000	0.000	0.000	0.000
194	A	214	TRP	0	-0.002	0.020	37.806	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.019	-0.010	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.065	0.027	33.986	0.000	0.000	0.000	0.000	0.000	0.000
197	A	217	GLN	0	0.017	-0.017	28.048	0.000	0.000	0.000	0.000	0.000	0.000
198	A	218	GLY	0	0.030	0.031	32.100	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.032	0.012	34.828	0.000	0.000	0.000	0.000	0.000	0.000
200	A	220	LEU	0	-0.027	-0.011	28.612	0.001	0.001	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.943	-0.990	29.501	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.044	-0.013	31.875	0.000	0.000	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.018	0.017	31.842	0.001	0.001	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.889	0.964	25.648	0.057	0.057	0.000	0.000	0.000	0.000
205	A	225	THR	0	-0.137	-0.064	30.370	0.000	0.000	0.000	0.000	0.000	0.000
206	A	226	VAL	0	0.048	0.029	33.128	0.001	0.001	0.000	0.000	0.000	0.000
207	A	227	PRO	0	-0.009	-0.010	31.563	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	228	ILE	0	-0.027	-0.021	31.650	0.000	0.000	0.000	0.000	0.000	0.000
209	A	229	ALA	0	-0.002	0.025	33.486	0.001	0.001	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.049	0.004	30.619	0.002	0.002	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.015	0.013	28.595	0.000	0.000	0.000	0.000	0.000	0.000
212	A	232	PRO	0	0.033	0.001	25.098	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	233	TRP	0	-0.067	-0.054	17.833	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	234	LEU	0	0.010	0.021	23.995	0.001	0.001	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.006	0.008	23.938	0.002	0.002	0.000	0.000	0.000	0.000
216	A	236	THR	0	0.032	0.011	26.908	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.842	-0.933	29.808	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	238	MET	0	-0.020	-0.004	32.415	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	239	ARG	1	0.806	0.908	34.869	0.004	0.004	0.000	0.000	0.000	0.000
220	A	240	ARG	1	0.919	0.995	33.745	0.019	0.019	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.012	0.001	38.000	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	GLU	-1	-0.949	-0.970	41.036	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.018	-0.020	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	244	ILE	0	-0.018	-0.021	36.333	0.000	0.000	0.000	0.000	0.000	0.000
225	A	245	PHE	0	0.027	0.011	39.577	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.847	-0.914	43.057	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.113	-0.044	38.332	0.000	0.000	0.000	0.000	0.000	0.000
228	A	248	ASP	-1	-0.930	-0.980	41.118	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	249	PRO	0	0.077	0.029	43.050	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	HIS	0	-0.006	-0.004	43.733	0.000	0.000	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.070	-0.033	38.530	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	GLN	0	0.015	0.009	42.037	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	GLU	-1	-0.865	-0.926	44.702	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.847	0.921	35.341	0.033	0.033	0.000	0.000	0.000	0.000
235	A	255	VAL	0	-0.013	0.001	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.855	-0.921	42.406	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	257	LYS	1	0.928	0.973	43.202	0.025	0.025	0.000	0.000	0.000	0.000
238	A	258	GLY	0	0.041	0.041	41.048	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	259	ILE	0	-0.017	-0.008	41.858	0.000	0.000	0.000	0.000	0.000	0.000
240	A	260	GLU	-1	-0.943	-0.975	44.090	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	261	THR	0	-0.117	-0.073	41.018	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	ASP	-1	-0.841	-0.917	38.667	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	263	GLY	0	0.032	0.033	41.274	0.000	0.000	0.000	0.000	0.000	0.000
244	A	264	SER	0	-0.061	-0.069	42.606	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	ASN	0	-0.037	-0.042	38.357	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	266	LEU	0	0.029	0.030	42.052	0.000	0.000	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.026	-0.025	44.868	0.001	0.001	0.000	0.000	0.000	0.000
248	A	268	GLY	0	0.021	-0.003	47.241	0.001	0.001	0.000	0.000	0.000	0.000
249	A	269	VAL	0	-0.008	0.005	48.660	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	SER	0	-0.033	-0.017	50.965	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	0.015	-0.009	53.266	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	LYS	1	0.942	0.979	55.779	0.009	0.009	0.000	0.000	0.000	0.000
253	A	273	CYS	0	-0.006	0.015	59.026	0.000	0.000	0.000	0.000	0.000	0.000
254	A	274	ALA	0	0.031	0.004	61.009	0.000	0.000	0.000	0.000	0.000	0.000
255	A	275	TRP	0	-0.065	-0.035	63.346	0.000	0.000	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.842	-0.922	65.916	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	277	ASP	-1	-0.834	-0.921	69.670	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	278	LEU	0	-0.010	-0.010	71.691	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	SER	0	-0.065	-0.039	73.237	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	ARG	1	0.931	0.973	75.779	0.007	0.007	0.000	0.000	0.000	0.000
261	A	356	ILE	0	-0.014	-0.014	59.206	0.000	0.000	0.000	0.000	0.000	0.000
262	A	357	PRO	0	0.012	0.012	61.000	0.000	0.000	0.000	0.000	0.000	0.000
263	A	358	HIS	0	0.002	0.022	64.282	0.000	0.000	0.000	0.000	0.000	0.000
264	A	359	GLU	-1	-0.916	-0.974	65.335	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	360	LEU	0	-0.029	-0.040	68.892	0.000	0.000	0.000	0.000	0.000	0.000
266	A	361	ILE	0	-0.022	0.001	69.507	0.000	0.000	0.000	0.000	0.000	0.000
267	A	362	ARG	1	0.927	0.957	69.149	0.008	0.008	0.000	0.000	0.000	0.000
268	A	363	THR	0	-0.004	0.012	66.347	0.000	0.000	0.000	0.000	0.000	0.000
269	A	364	ARG	1	0.934	0.973	68.940	0.008	0.008	0.000	0.000	0.000	0.000
270	A	365	GLN	0	0.012	-0.001	68.295	0.000	0.000	0.000	0.000	0.000	0.000
271	A	366	LEU	0	-0.041	-0.022	67.979	0.000	0.000	0.000	0.000	0.000	0.000
272	A	367	GLU	-1	-0.954	-0.963	70.257	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	368	SER	0	-0.072	-0.055	71.219	0.000	0.000	0.000	0.000	0.000	0.000
274	A	369	VAL	0	0.009	0.003	66.115	0.000	0.000	0.000	0.000	0.000	0.000
275	A	370	HIS	0	0.028	0.000	68.294	0.000	0.000	0.000	0.000	0.000	0.000
276	A	371	LEU	0	-0.005	0.005	61.564	0.000	0.000	0.000	0.000	0.000	0.000
277	A	372	LYS	1	0.858	0.938	64.186	0.008	0.008	0.000	0.000	0.000	0.000
278	A	373	PHE	0	0.029	0.013	58.784	0.000	0.000	0.000	0.000	0.000	0.000
279	A	374	ASN	0	0.049	0.029	56.960	0.000	0.000	0.000	0.000	0.000	0.000
280	A	375	GLN	0	0.078	0.039	57.546	0.000	0.000	0.000	0.000	0.000	0.000
281	A	376	GLU	-1	-0.836	-0.944	53.946	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	377	SER	0	-0.104	-0.051	54.178	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	378	GLY	0	0.017	-0.015	55.497	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	379	ALA	0	0.070	0.051	54.018	0.000	0.000	0.000	0.000	0.000	0.000
285	A	380	LEU	0	-0.010	-0.016	49.580	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	381	ILE	0	-0.003	0.013	52.314	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	382	PRO	0	0.034	0.021	52.394	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	383	LEU	0	0.047	0.025	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	384	CYS	0	-0.045	-0.014	49.508	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	385	LEU	0	-0.022	-0.025	51.645	0.000	0.000	0.000	0.000	0.000	0.000
291	A	386	ARG	1	0.981	0.973	50.184	0.017	0.017	0.000	0.000	0.000	0.000
292	A	387	GLY	0	0.046	0.031	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	388	ARG	1	0.753	0.872	44.567	0.020	0.020	0.000	0.000	0.000	0.000
294	A	389	LEU	0	-0.036	-0.017	49.093	0.000	0.000	0.000	0.000	0.000	0.000
295	A	390	LEU	0	0.038	0.026	50.825	0.000	0.000	0.000	0.000	0.000	0.000
296	A	391	HIS	0	-0.066	-0.013	44.866	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	392	GLY	0	-0.017	0.000	47.713	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	393	ARG	1	0.823	0.920	42.692	0.025	0.025	0.000	0.000	0.000	0.000
299	A	394	HIS	0	0.027	0.005	48.804	0.001	0.001	0.000	0.000	0.000	0.000
300	A	395	PHE	0	0.019	0.016	48.822	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	396	THR	0	-0.046	-0.013	51.708	0.001	0.001	0.000	0.000	0.000	0.000
302	A	397	TYR	0	0.049	0.027	52.874	0.000	0.000	0.000	0.000	0.000	0.000
303	A	398	LYS	1	0.947	0.968	52.003	0.013	0.013	0.000	0.000	0.000	0.000
304	A	399	SER	0	0.009	0.013	56.465	0.000	0.000	0.000	0.000	0.000	0.000
305	A	400	ILE	0	-0.020	-0.015	54.988	0.000	0.000	0.000	0.000	0.000	0.000
306	A	401	THR	0	-0.019	-0.009	57.624	0.000	0.000	0.000	0.000	0.000	0.000
307	A	402	GLY	0	-0.006	0.007	60.648	0.000	0.000	0.000	0.000	0.000	0.000
308	A	403	ASP	-1	-0.940	-0.964	60.428	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	404	MET	0	-0.039	-0.029	60.975	0.000	0.000	0.000	0.000	0.000	0.000
310	A	405	ALA	0	-0.024	0.000	57.957	0.000	0.000	0.000	0.000	0.000	0.000
311	A	406	ILE	0	0.009	0.012	58.412	0.000	0.000	0.000	0.000	0.000	0.000
312	A	407	THR	0	-0.024	-0.004	54.569	0.000	0.000	0.000	0.000	0.000	0.000
313	A	408	PHE	0	0.030	0.022	55.168	0.000	0.000	0.000	0.000	0.000	0.000
314	A	409	VAL	0	0.003	-0.013	54.652	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	410	SER	0	0.083	0.044	52.493	0.000	0.000	0.000	0.000	0.000	0.000
316	A	411	THR	0	0.003	-0.023	55.350	0.000	0.000	0.000	0.000	0.000	0.000
317	A	412	GLY	0	0.005	0.019	52.532	0.000	0.000	0.000	0.000	0.000	0.000
318	A	413	VAL	0	-0.074	-0.025	51.467	0.000	0.000	0.000	0.000	0.000	0.000
319	A	414	GLU	-1	-0.879	-0.943	52.320	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	415	GLY	0	-0.054	-0.030	54.013	0.000	0.000	0.000	0.000	0.000	0.000
321	A	416	ALA	0	-0.021	-0.005	56.535	0.001	0.001	0.000	0.000	0.000	0.000
322	A	417	PHE	0	-0.056	-0.035	58.178	0.000	0.000	0.000	0.000	0.000	0.000
323	A	418	ALA	0	-0.039	-0.018	61.059	0.001	0.001	0.000	0.000	0.000	0.000
324	A	419	THR	0	0.062	0.028	61.162	0.000	0.000	0.000	0.000	0.000	0.000
325	A	420	GLU	-1	-0.885	-0.964	61.073	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	421	GLU	-1	-0.965	-0.978	64.116	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	422	HIS	0	-0.124	-0.060	65.530	0.000	0.000	0.000	0.000	0.000	0.000
328	A	423	PRO	0	0.025	0.031	64.222	0.000	0.000	0.000	0.000	0.000	0.000
329	A	424	TYR	0	-0.017	-0.018	63.805	0.000	0.000	0.000	0.000	0.000	0.000
330	A	425	ALA	0	0.046	0.034	64.299	0.000	0.000	0.000	0.000	0.000	0.000
331	A	426	ALA	0	0.064	0.022	64.097	0.000	0.000	0.000	0.000	0.000	0.000
332	A	427	HIS	0	-0.043	-0.010	62.961	0.001	0.001	0.000	0.000	0.000	0.000
333	A	428	GLY	0	-0.014	-0.012	64.195	0.000	0.000	0.000	0.000	0.000	0.000
334	A	429	PRO	0	0.046	0.003	64.012	0.000	0.000	0.000	0.000	0.000	0.000
335	A	430	TRP	0	-0.003	-0.001	55.461	0.000	0.000	0.000	0.000	0.000	0.000
336	A	431	LEU	0	-0.085	-0.053	62.036	0.000	0.000	0.000	0.000	0.000	0.000
337	A	432	GLN	0	0.041	0.009	58.288	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	433	ILE	0	0.033	0.028	59.797	0.000	0.000	0.000	0.000	0.000	0.000
339	A	434	LEU	0	-0.009	0.038	58.623	0.000	0.000	0.000	0.000	0.000	0.000
340	A	435	LEU	0	-0.051	-0.049	58.433	0.001	0.001	0.000	0.000	0.000	0.000
341	A	436	THR	0	0.014	-0.007	58.346	0.000	0.000	0.000	0.000	0.000	0.000
342	A	437	GLU	-1	-0.889	-0.960	53.487	-0.017	-0.017	0.000	0.000	0.000	0.000
343	A	438	GLU	-1	-0.926	-0.960	57.447	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	439	PHE	0	-0.084	-0.046	60.364	0.000	0.000	0.000	0.000	0.000	0.000
345	A	440	VAL	0	0.028	-0.002	55.880	0.000	0.000	0.000	0.000	0.000	0.000
346	A	441	GLU	-1	-0.866	-0.930	55.250	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	442	LYS	1	0.887	0.956	58.179	0.011	0.011	0.000	0.000	0.000	0.000
348	A	443	MET	0	-0.082	-0.047	59.807	0.000	0.000	0.000	0.000	0.000	0.000
349	A	444	LEU	0	0.002	-0.004	54.384	0.000	0.000	0.000	0.000	0.000	0.000
350	A	445	GLU	-1	-0.956	-0.963	58.252	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	446	ASP	-1	-0.980	-0.972	60.431	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	447	LEU	0	-0.100	-0.069	58.761	0.000	0.000	0.000	0.000	0.000	0.000
353	A	448	GLU	-1	-0.931	-0.949	58.336	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	449	ASP	-1	-0.990	-0.998	57.172	-0.012	-0.012	0.000	0.000	0.000	0.000
355	A	450	LEU	0	-0.049	0.029	52.688	0.000	0.000	0.000	0.000	0.000	0.000
356	A	451	THR	0	-0.094	-0.024	56.736	0.000	0.000	0.000	0.000	0.000	0.000
357	A	452	SER	0	0.044	0.061	53.878	0.000	0.000	0.000	0.000	0.000	0.000
358	A	453	PRO	0	-0.020	-0.067	51.828	0.000	0.000	0.000	0.000	0.000	0.000
359	A	454	GLU	-1	-0.512	-0.643	52.082	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	455	GLU	-1	-0.735	-0.517	54.408	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	456	DPN	1	-0.314	-0.575	58.052	0.011	0.011	0.000	0.000	0.000	0.000
362	A	457	LYS	0	0.631	0.759	64.863	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	458	LEU	0	0.010	-0.015	62.569	0.000	0.000	0.000	0.000	0.000	0.000
364	A	459	PRO	0	-0.082	-0.056	66.920	0.000	0.000	0.000	0.000	0.000	0.000
365	A	460	LYS	1	0.934	0.975	64.648	0.010	0.010	0.000	0.000	0.000	0.000
366	A	461	GLU	-1	-0.979	-0.994	66.001	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	462	TYR	0	0.027	0.018	62.464	0.000	0.000	0.000	0.000	0.000	0.000
368	A	463	SER	0	-0.026	-0.031	67.170	0.000	0.000	0.000	0.000	0.000	0.000
369	A	464	TRP	0	0.089	0.048	63.089	0.000	0.000	0.000	0.000	0.000	0.000
370	A	465	PRO	0	-0.032	-0.015	69.374	0.000	0.000	0.000	0.000	0.000	0.000
371	A	466	GLU	-1	-0.893	-0.954	69.210	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	467	LYS	1	0.926	0.957	66.119	0.011	0.011	0.000	0.000	0.000	0.000
373	A	468	LYS	1	0.878	0.971	69.203	0.009	0.009	0.000	0.000	0.000	0.000
374	A	469	LEU	0	0.067	0.046	63.438	0.000	0.000	0.000	0.000	0.000	0.000
375	A	470	LYS	1	0.929	0.969	68.011	0.008	0.008	0.000	0.000	0.000	0.000
376	A	471	VAL	0	0.077	0.054	61.853	0.000	0.000	0.000	0.000	0.000	0.000
377	A	472	SER	0	-0.046	-0.028	65.214	0.000	0.000	0.000	0.000	0.000	0.000
378	A	473	ILE	0	0.065	0.042	60.445	0.000	0.000	0.000	0.000	0.000	0.000
379	A	474	LEU	0	-0.013	-0.021	63.716	0.000	0.000	0.000	0.000	0.000	0.000
380	A	475	PRO	0	0.047	0.010	63.794	0.000	0.000	0.000	0.000	0.000	0.000
381	A	476	ASP	-1	-0.793	-0.921	60.189	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	477	VAL	0	-0.073	-0.040	63.645	0.000	0.000	0.000	0.000	0.000	0.000
383	A	478	VAL	0	-0.008	0.007	66.633	0.000	0.000	0.000	0.000	0.000	0.000
384	A	479	PHE	0	-0.048	-0.028	63.280	0.000	0.000	0.000	0.000	0.000	0.000
385	A	480	ASP	-1	-0.996	-0.977	65.252	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	481	SER	0	-0.047	-0.009	66.133	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:THR)