FMO DATABASE

FMODB ID: 98862

Calculation Name: 3C0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C0K

Chain ID: A

ChEMBL ID:

UniProt ID: P75876

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandCharge	DLY=1,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6776491.88068
FMO2-HF: Nuclear repulsion	6620978.715345
FMO2-HF: Total energy	-155513.165335
FMO2-MP2: Total energy	-155965.950942

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-3.255	-1.67	0.004	-0.577	-1.011	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ARG	1	0.860	0.918	3.566	-1.248	0.076	0.005	-0.564	-0.764	0.002
4	A	5	LEU	0	0.010	0.008	6.321	0.439	0.439	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.031	-0.008	9.959	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.032	0.011	12.425	0.104	0.104	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.004	-0.004	15.634	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.985	0.975	19.008	0.079	0.079	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.034	-0.010	20.751	0.017	0.017	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.878	0.928	19.994	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.749	-0.862	17.610	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.837	0.895	19.152	0.082	0.082	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.043	0.024	19.896	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.042	0.029	15.341	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.012	0.016	18.543	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.829	0.910	21.017	0.108	0.108	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.953	0.980	19.194	0.195	0.195	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.000	-0.001	20.678	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.004	0.012	18.480	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.060	-0.051	17.621	0.036	0.036	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.004	0.004	14.249	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.045	0.016	17.299	0.051	0.051	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.044	0.003	18.253	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.009	0.008	19.337	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.032	-0.010	18.459	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.003	0.006	14.258	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.039	-0.014	15.956	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.856	0.901	12.277	0.046	0.046	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.024	0.033	9.096	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.815	-0.881	7.897	-0.256	-0.256	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.038	0.002	6.706	0.270	0.270	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.872	0.938	5.233	-5.284	-5.284	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.007	-0.004	7.214	1.004	1.004	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.011	-0.022	8.927	-0.542	-0.542	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.048	-0.038	11.603	0.031	0.031	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.052	0.021	13.478	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.851	-0.895	6.478	3.929	3.929	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.019	-0.003	6.396	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.039	-0.012	5.057	1.128	1.128	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.763	-0.854	4.726	-2.777	-2.516	-0.001	-0.013	-0.247	0.000
41	A	42	ILE	0	-0.043	-0.030	6.411	0.235	0.235	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.024	0.006	8.392	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.765	-0.885	11.364	-0.249	-0.249	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.004	-0.008	13.603	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.054	-0.024	15.122	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.045	0.023	10.774	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.830	0.913	10.284	0.266	0.266	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.022	-0.014	7.706	0.172	0.172	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.035	-0.022	10.878	0.102	0.102	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.017	-0.015	11.413	0.077	0.077	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.807	0.895	6.625	0.964	0.964	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.006	-0.011	9.048	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.017	0.023	9.387	0.154	0.154	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.027	-0.001	10.055	-0.227	-0.227	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.021	-0.024	11.946	0.021	0.021	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.017	-0.013	14.235	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.004	0.008	16.511	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.007	0.005	19.030	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.025	-0.026	19.861	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.052	-0.018	18.611	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.903	0.973	14.934	-0.412	-0.412	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.040	0.019	12.464	0.105	0.105	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.781	0.878	14.089	-0.299	-0.299	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.021	-0.013	13.457	0.051	0.051	0.000	0.000	0.000	0.000
65	A	66	TRP	0	0.038	0.027	11.080	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.005	-0.034	12.072	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.006	-0.016	13.319	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.814	-0.883	14.591	-0.498	-0.498	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.003	-0.013	11.080	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.012	-0.015	10.422	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.784	-0.824	12.474	-0.176	-0.176	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.003	0.011	9.986	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.044	-0.029	9.924	0.055	0.055	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.820	-0.917	11.639	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.067	0.018	14.383	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.036	0.021	17.623	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.090	-0.041	15.242	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.022	-0.005	15.484	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.015	0.007	19.619	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.852	0.923	15.805	0.171	0.171	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.796	0.878	16.649	0.087	0.087	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.037	0.018	22.187	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.046	0.033	24.991	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.070	-0.044	22.726	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.007	0.009	25.990	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.043	0.015	27.837	0.009	0.009	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.959	0.996	30.303	0.034	0.034	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.127	-0.069	31.478	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.775	0.846	28.964	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.807	-0.886	34.160	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.050	-0.026	36.552	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.041	0.009	35.825	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.016	0.018	38.587	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.044	-0.023	40.349	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.785	0.901	42.041	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.846	-0.930	42.190	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.005	0.013	44.538	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.078	-0.038	39.481	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.791	-0.858	40.980	0.028	0.028	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.004	-0.029	38.020	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.015	-0.006	33.458	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.791	0.877	29.769	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.022	0.004	28.230	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.026	-0.008	23.319	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.007	-0.011	27.124	0.014	0.014	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.016	0.011	23.040	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.747	-0.875	20.935	0.125	0.125	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.057	-0.045	22.574	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.756	-0.845	24.451	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.018	0.003	20.574	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.000	-0.011	18.075	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.001	-0.007	17.196	0.019	0.019	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.009	-0.001	18.968	0.041	0.041	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.011	0.009	18.451	0.017	0.017	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.081	-0.039	22.328	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.057	0.013	24.895	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.756	-0.791	28.478	0.062	0.062	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.716	0.749	32.243	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.011	-0.011	34.394	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.077	0.039	37.969	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.010	-0.021	37.207	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.002	0.017	35.419	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.006	-0.002	29.727	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.011	-0.009	31.350	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.018	0.007	24.520	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.005	-0.005	26.805	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.024	-0.004	21.308	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.010	-0.013	23.335	0.021	0.021	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.048	-0.034	18.541	0.017	0.017	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.035	-0.011	16.300	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.008	-0.014	14.473	0.057	0.057	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.014	-0.005	15.320	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.742	-0.824	18.533	0.294	0.294	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.023	-0.005	9.535	0.050	0.050	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.019	0.011	11.644	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.801	0.868	16.104	-0.312	-0.312	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.022	0.011	17.461	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.013	0.021	15.785	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.029	0.009	17.938	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.039	0.010	20.569	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.031	-0.017	20.526	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.011	0.000	20.995	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.019	-0.012	22.921	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.030	0.010	25.663	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.076	-0.037	24.731	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.080	-0.038	25.446	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.047	-0.059	27.903	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.000	0.005	31.260	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.945	-0.970	32.382	0.020	0.020	0.000	0.000	0.000	0.000
150	A	151	CYM	-1	-0.768	-0.742	32.766	0.037	0.037	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.021	0.027	32.889	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.043	-0.029	27.961	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.032	0.005	31.379	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.772	-0.843	26.919	0.195	0.195	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.827	0.880	29.618	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.004	-0.029	26.240	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.804	-0.863	28.265	0.150	0.150	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.014	-0.014	28.535	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.019	-0.012	28.360	0.016	0.016	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.048	-0.028	24.530	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.828	0.896	23.175	-0.261	-0.261	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.851	0.916	23.861	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.885	0.936	25.144	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.763	-0.824	19.104	0.337	0.337	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.002	0.002	19.941	0.054	0.054	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.066	-0.018	20.173	0.045	0.045	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.759	-0.863	23.042	0.232	0.232	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.057	-0.015	25.843	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.027	-0.016	25.817	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.042	-0.025	29.033	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.051	0.039	31.083	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.009	0.000	31.452	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.079	-0.044	26.325	0.013	0.013	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.024	-0.022	29.086	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.062	0.043	31.244	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.953	-0.976	34.732	0.058	0.058	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.015	-0.021	36.696	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.002	0.009	36.577	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.011	0.004	39.429	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.003	-0.010	42.584	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.023	-0.015	44.528	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.003	0.017	40.032	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.038	-0.023	44.003	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.032	-0.006	41.117	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.865	-0.951	43.677	0.018	0.018	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.775	-0.878	42.575	0.032	0.032	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.002	0.006	43.962	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.004	0.011	47.417	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.036	-0.005	47.957	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.872	0.921	47.918	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.029	-0.002	44.885	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.020	0.014	45.936	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.058	-0.025	40.265	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.771	-0.878	41.166	0.077	0.077	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.008	-0.019	35.474	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.037	-0.006	36.507	0.010	0.010	0.000	0.000	0.000	0.000
197	A	198	HIS	0	-0.015	-0.016	37.382	0.011	0.011	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.017	0.032	39.877	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.057	-0.039	38.255	0.009	0.009	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.749	0.875	34.066	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.001	-0.038	31.827	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.104	0.052	34.427	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.051	-0.047	37.748	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.013	-0.006	37.737	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.068	0.039	35.660	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.775	-0.848	35.933	0.053	0.053	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.018	-0.025	37.799	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.804	0.886	37.536	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.814	-0.931	41.001	0.014	0.014	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.029	-0.024	43.107	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.766	0.888	41.751	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.000	0.007	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.015	-0.013	47.697	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.030	-0.032	49.273	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.864	0.931	48.951	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.817	0.894	51.298	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.048	-0.058	51.559	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.012	-0.002	55.702	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.855	-0.901	58.371	0.010	0.010	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.083	-0.067	61.207	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.846	0.947	59.897	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.825	0.897	62.304	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.016	-0.019	56.203	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.014	0.002	56.568	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.006	-0.017	51.398	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.013	-0.002	52.037	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.009	-0.017	47.758	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.014	0.020	48.058	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.059	0.031	41.894	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.021	0.002	45.250	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.051	0.036	47.725	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.021	0.013	47.108	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.008	0.002	45.241	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.044	0.021	50.123	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.014	0.006	50.960	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.017	-0.011	49.882	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.006	-0.008	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.034	0.011	55.510	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.062	-0.020	52.890	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.029	0.003	55.544	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.012	0.004	56.979	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	CYS	0	-0.063	-0.011	59.050	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.033	-0.025	60.971	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.029	-0.030	62.532	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.005	0.000	55.998	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.003	0.012	59.020	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.007	-0.014	54.183	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.023	-0.004	54.169	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.807	-0.900	49.323	0.055	0.055	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.033	-0.028	50.121	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.041	-0.039	48.976	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.017	-0.023	51.091	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.792	-0.883	49.183	0.056	0.056	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.031	-0.008	48.370	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.009	0.002	49.698	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.843	-0.905	53.229	0.041	0.041	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.004	-0.006	47.341	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.026	-0.006	51.115	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.849	0.910	51.995	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.016	0.001	51.937	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.016	-0.002	48.134	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.016	0.006	52.139	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.818	-0.897	55.447	0.029	0.029	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.058	-0.021	49.730	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.025	-0.037	51.259	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.784	0.901	55.012	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.017	0.019	55.167	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.793	-0.886	59.216	0.019	0.019	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.028	-0.005	58.874	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.066	-0.038	62.008	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.852	0.934	62.554	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.007	-0.003	58.625	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.879	-0.915	59.939	0.026	0.026	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.005	-0.023	54.902	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.005	0.013	58.126	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.921	0.955	54.974	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.819	-0.901	56.291	0.040	0.040	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.843	-0.926	53.781	0.048	0.048	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.032	0.018	51.722	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.016	-0.012	50.761	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.822	0.885	55.212	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.012	0.032	58.062	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.027	0.007	54.643	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.920	0.975	55.300	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.015	-0.025	61.207	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.026	-0.024	60.994	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.863	0.903	61.307	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.862	-0.902	64.164	0.028	0.028	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.803	0.893	65.809	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.001	0.008	67.720	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.822	-0.877	64.513	0.023	0.023	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.826	0.908	64.489	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.007	0.009	60.609	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.815	-0.915	61.600	0.016	0.016	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.024	-0.010	55.257	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.009	0.000	54.248	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.009	0.013	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	MET	0	-0.014	-0.014	49.621	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.830	-0.911	44.224	0.042	0.042	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.024	0.015	44.685	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.047	0.014	43.028	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	DLY	1	0.906	0.940	34.029	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	304	PHE	0	-0.036	-0.014	34.876	0.005	0.005	0.000	0.000	0.000	0.000
304	A	305	DVA	0	0.017	0.028	41.151	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.839	-0.946	43.099	0.061	0.061	0.000	0.000	0.000	0.000
306	A	307	ASN	0	0.052	0.015	35.520	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	DLY	1	0.995	1.006	37.044	-0.120	-0.120	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.044	-0.049	33.510	0.011	0.011	0.000	0.000	0.000	0.000
309	A	310	GLN	0	0.010	-0.004	32.226	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.026	0.012	33.843	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.093	-0.032	36.839	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.085	0.039	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	DAL	0	-0.017	0.002	41.036	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	CYS	0	-0.070	-0.020	42.698	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.939	0.956	45.062	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.101	0.079	48.411	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.028	-0.009	41.066	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.807	0.913	47.994	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.868	-0.942	50.984	0.038	0.038	0.000	0.000	0.000	0.000
320	A	321	ILE	0	-0.029	-0.019	49.416	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.030	0.020	48.861	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	MET	0	0.015	0.023	53.022	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.030	-0.014	55.787	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.017	0.009	54.862	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.010	0.001	54.763	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	GLN	0	0.012	0.000	58.441	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	LEU	0	0.005	0.007	59.290	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.035	0.017	57.048	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	ASN	0	0.037	0.032	61.517	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.811	-0.897	63.162	0.011	0.011	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.003	-0.013	62.221	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.016	0.001	60.892	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.051	-0.039	54.580	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	LEU	0	0.004	0.012	52.151	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.021	-0.005	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.000	-0.030	48.302	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	PHE	0	0.068	0.002	43.280	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.000	-0.030	41.174	0.004	0.004	0.000	0.000	0.000	0.000
339	A	340	CYS	0	0.016	0.024	37.437	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.025	-0.029	36.394	0.008	0.008	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.055	0.020	33.790	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.072	-0.032	34.786	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.027	0.043	37.736	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	345	THR	0	0.010	-0.014	36.770	0.003	0.003	0.000	0.000	0.000	0.000
345	A	346	SER	0	0.058	0.008	38.789	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.775	-0.861	40.962	0.023	0.023	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.047	-0.013	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	PHE	0	0.025	0.005	42.867	0.001	0.001	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.005	-0.005	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.850	0.920	44.102	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.020	0.017	44.742	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.012	0.004	47.825	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ALA	0	-0.005	-0.003	50.857	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.897	-0.956	50.627	0.028	0.028	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.055	-0.043	52.721	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.012	0.000	54.517	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.003	0.002	56.741	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.823	-0.899	57.227	0.028	0.028	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.083	-0.045	58.674	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.020	0.008	60.388	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.732	0.831	61.115	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.849	-0.910	59.732	0.014	0.014	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.032	-0.031	54.753	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLN	0	0.008	0.005	56.154	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.005	-0.012	49.524	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.018	-0.010	52.530	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.782	-0.837	48.172	0.008	0.008	0.000	0.000	0.000	0.000
368	A	369	GLN	0	-0.022	-0.014	42.473	0.004	0.004	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.018	0.000	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.872	0.926	34.270	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	372	GLN	0	-0.018	-0.008	32.073	0.002	0.002	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.042	0.033	37.212	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.035	0.028	36.069	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.739	-0.845	34.016	0.028	0.028	0.000	0.000	0.000	0.000
375	A	376	HIS	0	-0.071	-0.040	31.999	0.012	0.012	0.000	0.000	0.000	0.000
376	A	377	PRO	0	0.049	0.019	29.066	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.036	-0.014	29.321	0.009	0.009	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.005	0.024	23.567	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.016	-0.005	27.667	0.004	0.004	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.065	-0.030	22.628	0.002	0.002	0.000	0.000	0.000	0.000
381	A	382	TYR	0	-0.003	-0.021	24.175	0.007	0.007	0.000	0.000	0.000	0.000
382	A	383	PRO	0	0.043	0.024	26.114	0.005	0.005	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.846	-0.925	25.961	0.047	0.047	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.002	0.011	28.672	0.008	0.008	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.020	0.010	29.414	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	TYR	0	-0.044	-0.059	31.783	0.003	0.003	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.068	-0.021	34.232	0.001	0.001	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.828	0.913	35.659	-0.051	-0.051	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.031	0.011	40.587	0.003	0.003	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.043	-0.019	44.285	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	392	ALA	0	0.036	0.038	47.680	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	CYS	0	-0.037	-0.024	51.135	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	394	ARG	1	0.854	0.940	53.906	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.004	0.003	57.630	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	MET	0	-0.039	-0.013	59.989	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)