FMO DATABASE

FMODB ID: JQ119

Calculation Name: 3G4O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G4O

Chain ID: A

ChEMBL ID:

UniProt ID: P09167

Base Structure: X-ray

Registration Date: 2023-09-24

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	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6784595.981885
FMO2-HF: Nuclear repulsion	6614208.7677
FMO2-HF: Total energy	-170387.214185
FMO2-MP2: Total energy	-170889.098215

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:GLU)

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

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.
-19.007	-17.373	-0.02	-0.609	-1.004	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.996 / q_NPA : -1.007

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	VAL	0	0.030	0.010	3.838	-0.685	0.787	-0.018	-0.604	-0.850	0.003
4	A	5	TYR	0	0.028	-0.010	5.572	-2.069	-2.069	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.053	0.006	8.692	-0.289	-0.289	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.840	-0.875	11.647	21.005	21.005	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.019	-0.022	9.635	-0.376	-0.376	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.018	0.008	10.127	0.517	0.517	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.818	0.896	12.554	-20.194	-20.194	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.011	0.026	15.611	0.739	0.739	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.021	0.013	15.835	-0.671	-0.671	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.013	-0.009	20.129	0.080	0.080	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.017	-0.009	20.547	-0.593	-0.593	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.046	0.033	23.752	-0.177	-0.177	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.041	-0.007	20.716	0.278	0.278	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.016	0.000	18.075	0.071	0.071	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.012	0.022	17.779	0.852	0.852	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.108	-0.036	12.704	1.113	1.113	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.025	0.013	17.283	-0.764	-0.764	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.833	-0.938	16.298	18.283	18.283	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.908	0.958	13.827	-18.499	-18.499	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.040	0.002	12.116	1.764	1.764	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.840	0.925	4.970	-47.053	-46.998	-0.001	-0.002	-0.052	0.000
24	A	25	PRO	0	0.070	0.000	11.459	0.629	0.629	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.025	0.007	9.464	2.794	2.794	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.058	0.032	6.585	-5.142	-5.142	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.994	0.990	10.634	-18.891	-18.891	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.895	-0.954	8.840	24.819	24.819	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.782	-0.900	5.165	47.054	47.161	-0.001	-0.003	-0.102	0.000
30	A	31	ALA	0	0.020	0.020	8.598	-1.495	-1.495	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.013	-0.005	11.960	-2.015	-2.015	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.088	-0.068	8.810	-0.450	-0.450	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.020	0.013	9.636	-0.727	-0.727	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.932	0.987	12.414	-17.214	-17.214	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.023	-0.011	15.632	-0.460	-0.460	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.032	-0.017	14.148	0.262	0.262	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.023	0.018	12.342	-0.438	-0.438	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.029	0.008	16.289	-0.709	-0.709	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.006	0.006	19.397	-0.734	-0.734	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.074	-0.028	16.962	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.110	-0.019	20.019	0.111	0.111	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.046	0.011	22.643	-0.392	-0.392	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.054	0.015	25.899	0.564	0.564	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.016	-0.006	27.457	0.258	0.258	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.000	0.025	21.691	-0.551	-0.551	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.015	-0.002	23.391	0.241	0.241	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.014	-0.021	19.500	-0.330	-0.330	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.006	0.005	19.106	0.238	0.238	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.018	-0.013	13.578	0.846	0.846	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.020	-0.019	12.019	-0.871	-0.871	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.043	-0.031	12.611	-0.876	-0.876	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.039	0.026	16.195	-0.392	-0.392	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.001	0.005	16.123	-0.751	-0.751	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.023	-0.002	18.271	0.112	0.112	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.017	0.001	16.693	0.196	0.196	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.052	-0.013	19.568	-0.445	-0.445	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.041	0.031	22.077	0.392	0.392	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.043	0.006	23.364	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.007	0.014	25.222	-0.272	-0.272	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.086	-0.052	25.752	-0.321	-0.321	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.001	-0.004	25.650	0.234	0.234	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.005	0.015	21.688	0.371	0.371	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.935	-0.974	20.421	13.379	13.379	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.041	-0.022	15.311	0.137	0.137	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.916	0.957	19.453	-12.193	-12.193	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.046	0.015	20.600	0.417	0.417	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.009	-0.010	21.624	-0.670	-0.670	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.043	-0.020	22.133	0.496	0.496	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.037	0.014	22.055	-0.348	-0.348	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.013	-0.005	22.993	0.426	0.426	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.004	0.016	21.932	0.497	0.497	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.023	0.010	16.004	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.054	0.018	14.106	0.246	0.246	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.050	0.024	5.099	-2.284	-2.284	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.015	0.018	9.086	0.198	0.198	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.033	-0.035	7.859	3.519	3.519	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.052	-0.029	6.946	5.910	5.910	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.015	0.012	5.163	-3.923	-3.923	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.019	0.010	8.342	0.283	0.283	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.023	0.008	5.759	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.040	-0.010	7.617	-2.708	-2.708	0.000	0.000	0.000	0.000
82	A	84	GLH	0	-0.019	-0.034	9.398	-2.008	-2.008	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.007	0.010	11.462	0.105	0.105	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.032	0.020	12.649	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.019	-0.020	14.462	-0.741	-0.741	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.023	-0.002	17.376	0.061	0.061	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.028	0.010	19.370	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.024	0.002	22.306	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.070	-0.028	25.627	0.025	0.025	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.885	-0.944	28.149	9.535	9.535	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.062	-0.031	31.273	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.031	-0.025	34.585	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.750	-0.896	37.880	7.269	7.269	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.047	-0.028	40.373	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.814	-0.907	42.968	6.519	6.519	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.777	-0.880	41.174	7.329	7.329	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.033	-0.025	41.466	0.168	0.168	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.827	-0.918	42.478	6.805	6.805	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.071	-0.035	37.052	0.179	0.179	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.002	0.008	37.427	0.132	0.132	0.000	0.000	0.000	0.000
101	A	103	TRP	0	0.051	0.028	37.772	0.145	0.145	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.923	0.967	36.756	-7.384	-7.384	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.016	0.023	31.159	0.152	0.152	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.005	-0.003	33.651	0.209	0.209	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.803	0.893	35.902	-7.518	-7.518	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.786	-0.877	31.965	9.214	9.214	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.019	0.006	32.262	0.349	0.349	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.032	0.005	28.432	0.234	0.234	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.110	-0.065	27.371	0.810	0.810	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.040	0.027	27.916	0.226	0.226	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.013	0.024	29.888	0.208	0.208	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.839	0.937	28.289	-9.388	-9.388	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.016	-0.009	24.876	0.248	0.248	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.028	0.001	26.417	0.201	0.201	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.012	0.002	28.761	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.021	-0.018	25.294	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.001	0.024	24.024	0.243	0.243	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.018	0.003	25.990	0.114	0.114	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.025	0.005	26.991	-0.217	-0.217	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.019	-0.025	23.032	0.015	0.015	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.016	-0.006	24.838	0.233	0.233	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.020	0.006	27.019	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.063	-0.008	29.883	-0.254	-0.254	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.012	-0.007	32.475	0.149	0.149	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.016	-0.001	35.163	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.014	0.011	32.107	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.044	-0.004	33.997	0.268	0.268	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.017	-0.002	36.631	-0.109	-0.109	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.050	0.043	40.103	0.306	0.306	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.073	-0.034	42.626	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.042	-0.032	36.883	0.082	0.082	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.002	0.008	36.840	0.038	0.038	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.040	-0.005	32.087	0.311	0.311	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.014	0.002	29.901	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.014	-0.026	31.778	0.200	0.200	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.900	-0.955	33.075	8.698	8.698	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.787	-0.878	36.002	7.125	7.125	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.032	-0.001	34.813	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.811	-0.878	38.808	6.933	6.933	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.040	-0.039	38.065	0.167	0.167	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.021	-0.007	40.815	-0.206	-0.206	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.924	0.972	42.660	-6.720	-6.720	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.856	-0.940	43.640	6.629	6.629	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.002	-0.001	44.065	0.132	0.132	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.934	-0.971	42.151	7.276	7.276	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.004	-0.007	40.467	0.170	0.170	0.000	0.000	0.000	0.000
147	A	149	TRP	0	-0.056	-0.052	38.441	-0.232	-0.232	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.006	-0.004	38.764	0.213	0.213	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.007	0.009	35.213	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.916	0.949	37.656	-7.025	-7.025	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.008	0.015	38.756	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.019	0.011	39.757	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.050	-0.063	43.257	0.120	0.120	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.890	-0.916	45.310	6.166	6.166	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.036	-0.018	47.508	0.083	0.083	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.009	-0.010	48.847	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.025	0.010	41.363	0.111	0.111	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.860	-0.917	43.832	6.575	6.575	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.010	-0.009	41.607	0.197	0.197	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.031	-0.040	41.458	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.883	0.933	41.578	-7.167	-7.167	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.047	0.035	42.428	0.031	0.031	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.906	-0.963	42.009	6.941	6.941	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.739	0.863	39.497	-7.041	-7.041	0.000	0.000	0.000	0.000
165	A	168	THR	0	-0.053	-0.023	34.982	0.025	0.025	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.048	-0.015	37.494	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.008	-0.004	31.912	0.206	0.206	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.869	0.944	35.593	-7.412	-7.412	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.004	0.005	33.376	0.235	0.235	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.034	-0.005	35.964	-0.266	-0.266	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.036	-0.003	36.384	0.056	0.056	0.000	0.000	0.000	0.000
172	A	175	PHE	0	-0.011	-0.002	35.285	0.208	0.208	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.001	0.011	35.463	-0.204	-0.204	0.000	0.000	0.000	0.000
174	A	177	TYR	0	-0.042	-0.061	35.002	0.300	0.300	0.000	0.000	0.000	0.000
175	A	178	ASN	0	0.036	0.015	31.973	-0.406	-0.406	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.001	0.003	33.693	0.236	0.236	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.786	-0.898	30.303	9.884	9.884	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.007	0.003	33.248	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.884	-0.941	30.470	9.586	9.586	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.142	-0.070	31.521	0.056	0.056	0.000	0.000	0.000	0.000
181	A	184	PHE	0	-0.007	-0.004	32.591	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.934	0.977	33.634	-8.494	-8.494	0.000	0.000	0.000	0.000
183	A	186	HIS	1	0.864	0.913	37.191	-7.616	-7.616	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.024	-0.014	40.480	0.102	0.102	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.887	-0.944	42.908	6.817	6.817	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.071	-0.041	44.373	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.001	0.003	46.985	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	191	GLN	0	0.004	-0.008	50.770	0.007	0.007	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.003	0.013	49.345	0.164	0.164	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.893	-0.921	51.416	5.674	5.674	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.928	0.953	50.851	-6.005	-6.005	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.012	-0.001	54.703	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.059	-0.024	58.380	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.012	-0.003	60.063	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.894	0.950	62.571	-4.811	-4.811	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.007	0.000	62.599	0.091	0.091	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.000	0.004	63.882	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.028	0.009	64.861	0.058	0.058	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.010	-0.018	67.371	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.026	-0.003	68.637	0.031	0.031	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.046	0.024	66.239	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.033	-0.027	68.294	0.030	0.030	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.020	-0.009	69.170	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.868	-0.950	71.260	4.279	4.279	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.038	-0.017	72.349	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.831	-0.940	73.347	4.224	4.224	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.015	-0.034	69.415	0.006	0.006	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.057	-0.013	66.209	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	GLN	0	0.020	0.016	66.242	0.086	0.086	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.002	-0.027	60.525	0.076	0.076	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.006	0.008	59.625	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.006	-0.003	60.710	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.862	-0.952	57.185	5.644	5.644	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.065	-0.034	60.052	-0.089	-0.089	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.044	-0.019	57.796	0.024	0.024	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.060	0.023	58.534	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.883	0.954	57.196	-5.317	-5.317	0.000	0.000	0.000	0.000
218	A	221	TYR	0	0.007	0.005	54.722	-0.081	-0.081	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.792	-0.874	57.995	5.392	5.392	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.051	-0.027	53.702	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.044	0.020	55.821	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.070	-0.034	50.539	0.121	0.121	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.040	0.034	53.968	0.049	0.049	0.000	0.000	0.000	0.000
224	A	227	TRP	0	0.003	0.000	47.895	0.079	0.079	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.016	-0.013	51.474	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.836	0.923	44.943	-6.604	-6.604	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.001	0.018	49.007	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.024	-0.011	46.344	0.276	0.276	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.014	0.006	45.370	-0.147	-0.147	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.017	0.012	44.230	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.121	0.058	46.381	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.016	0.004	38.391	0.028	0.028	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.019	-0.028	42.739	0.034	0.034	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.941	-0.975	43.670	6.298	6.298	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.853	0.917	41.867	-7.043	-7.043	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.055	0.013	38.712	0.145	0.145	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.026	-0.007	39.002	-0.130	-0.130	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.039	0.026	36.498	0.205	0.205	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.937	0.961	31.247	-9.675	-9.675	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.032	-0.038	33.248	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.937	0.997	37.461	-7.370	-7.370	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.022	-0.014	37.916	0.158	0.158	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.958	0.969	39.918	-7.132	-7.132	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.009	-0.013	40.780	0.218	0.218	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.005	0.005	38.839	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.010	0.014	40.830	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.032	-0.012	41.580	0.138	0.138	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.004	0.008	43.258	-0.153	-0.153	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.928	-0.982	44.844	6.487	6.487	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.057	-0.035	47.515	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.915	-0.939	47.526	6.552	6.552	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.007	0.002	46.017	-0.129	-0.129	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.041	-0.016	46.901	0.187	0.187	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.030	0.020	46.225	-0.106	-0.106	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.977	-0.997	44.218	7.123	7.123	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.007	0.015	41.866	-0.144	-0.144	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.069	0.029	42.639	0.181	0.181	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.002	-0.013	39.929	0.081	0.081	0.000	0.000	0.000	0.000
259	A	262	ASN	0	-0.094	-0.046	40.633	-0.069	-0.069	0.000	0.000	0.000	0.000
260	A	263	GLN	0	0.040	0.021	42.299	-0.114	-0.114	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.025	-0.004	43.810	0.099	0.099	0.000	0.000	0.000	0.000
262	A	265	TRP	0	0.063	0.026	41.200	-0.067	-0.067	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.024	0.000	44.304	-0.089	-0.089	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.083	-0.039	47.410	-0.169	-0.169	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.010	0.000	44.120	-0.098	-0.098	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.022	-0.004	47.976	0.211	0.211	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.055	0.025	50.443	-0.062	-0.062	0.000	0.000	0.000	0.000
268	A	271	GLY	0	-0.065	-0.022	52.121	0.029	0.029	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.038	-0.020	53.666	-0.045	-0.045	0.000	0.000	0.000	0.000
270	A	273	THR	0	-0.032	-0.003	51.694	-0.049	-0.049	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.074	0.016	55.030	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.077	-0.027	51.905	0.049	0.049	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.024	0.002	55.028	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.070	-0.014	52.095	0.095	0.095	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.039	-0.071	54.032	-0.104	-0.104	0.000	0.000	0.000	0.000
276	A	279	GLN	0	0.011	0.052	52.709	0.160	0.160	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.002	-0.027	54.297	-0.131	-0.131	0.000	0.000	0.000	0.000
278	A	281	VAL	0	0.037	0.027	55.193	0.072	0.072	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.922	0.987	53.869	-5.844	-5.844	0.000	0.000	0.000	0.000
280	A	283	PRO	0	-0.023	0.009	58.382	0.045	0.045	0.000	0.000	0.000	0.000
281	A	284	THR	0	-0.017	-0.028	60.131	0.028	0.028	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.017	0.019	62.653	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.044	0.007	66.115	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.018	0.023	68.363	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.904	0.977	71.741	-4.146	-4.146	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.024	-0.008	70.424	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.864	0.950	70.184	-4.421	-4.421	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0.012	-0.001	63.955	0.023	0.023	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.005	0.021	64.958	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	293	VAL	0	0.015	0.011	63.375	0.095	0.095	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.922	0.953	60.228	-5.350	-5.350	0.000	0.000	0.000	0.000
292	A	295	ILE	0	-0.009	0.003	59.145	0.090	0.090	0.000	0.000	0.000	0.000
293	A	296	GLU	-1	-0.846	-0.906	58.127	5.361	5.361	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.011	0.001	58.405	0.079	0.079	0.000	0.000	0.000	0.000
295	A	298	TYR	0	-0.029	-0.039	55.674	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.952	0.980	57.242	-5.182	-5.182	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.016	-0.002	52.823	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.896	-0.946	52.913	5.647	5.647	0.000	0.000	0.000	0.000
299	A	302	ILE	0	0.030	0.017	47.709	0.044	0.044	0.000	0.000	0.000	0.000
300	A	303	SER	0	-0.011	-0.024	50.045	-0.095	-0.095	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.008	0.003	43.576	0.085	0.085	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.054	0.068	44.676	0.044	0.044	0.000	0.000	0.000	0.000
303	A	306	TYR	0	-0.012	-0.047	41.294	0.237	0.237	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.903	-0.976	36.875	8.177	8.177	0.000	0.000	0.000	0.000
305	A	308	PHE	0	-0.034	0.013	36.329	0.139	0.139	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.883	0.938	31.522	-8.859	-8.859	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.014	0.000	33.946	0.045	0.045	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.874	-0.926	29.531	10.185	10.185	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.018	-0.014	31.427	-0.237	-0.237	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.082	-0.029	30.664	0.345	0.345	0.000	0.000	0.000	0.000
311	A	314	TYR	0	0.034	0.004	29.323	-0.248	-0.248	0.000	0.000	0.000	0.000
312	A	315	ASP	-1	-0.863	-0.925	31.575	9.159	9.159	0.000	0.000	0.000	0.000
313	A	316	LEU	0	-0.015	-0.017	28.658	-0.166	-0.166	0.000	0.000	0.000	0.000
314	A	317	THR	0	0.003	-0.007	32.078	0.184	0.184	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.014	0.003	29.224	-0.127	-0.127	0.000	0.000	0.000	0.000
316	A	319	SER	0	-0.011	-0.005	33.907	-0.084	-0.084	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.089	0.029	36.925	-0.090	-0.090	0.000	0.000	0.000	0.000
318	A	321	PHE	0	-0.051	-0.012	37.077	0.108	0.108	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.012	0.000	32.291	0.143	0.143	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.878	0.937	28.743	-10.149	-10.149	0.000	0.000	0.000	0.000
321	A	324	TRP	0	-0.028	-0.021	33.926	0.153	0.153	0.000	0.000	0.000	0.000
322	A	325	GLY	0	0.029	0.029	33.395	0.070	0.070	0.000	0.000	0.000	0.000
323	A	326	GLY	0	-0.009	-0.020	29.585	0.255	0.255	0.000	0.000	0.000	0.000
324	A	327	ASN	0	-0.053	-0.034	29.044	0.131	0.131	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.053	0.014	25.118	0.179	0.179	0.000	0.000	0.000	0.000
326	A	329	TRP	0	0.007	0.022	26.834	0.320	0.320	0.000	0.000	0.000	0.000
327	A	330	TYR	0	0.021	0.002	27.313	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	331	THR	0	-0.034	-0.015	28.370	0.102	0.102	0.000	0.000	0.000	0.000
329	A	332	HIS	1	0.769	0.886	25.973	-11.448	-11.448	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.001	0.026	31.300	-0.182	-0.182	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.775	-0.898	34.737	9.125	9.125	0.000	0.000	0.000	0.000
332	A	335	ASN	0	-0.044	-0.037	36.893	0.008	0.008	0.000	0.000	0.000	0.000
333	A	336	ARG	1	0.903	0.968	37.931	-7.989	-7.989	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.026	0.036	36.783	-0.223	-0.223	0.000	0.000	0.000	0.000
335	A	338	ASN	0	0.049	-0.005	38.049	0.264	0.264	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.013	-0.014	32.966	-0.140	-0.140	0.000	0.000	0.000	0.000
337	A	340	ASN	0	0.004	-0.022	36.179	-0.123	-0.123	0.000	0.000	0.000	0.000
338	A	341	HIS	0	-0.023	0.000	29.108	-0.091	-0.091	0.000	0.000	0.000	0.000
339	A	342	THR	0	-0.018	0.001	32.582	0.003	0.003	0.000	0.000	0.000	0.000
340	A	343	PHE	0	-0.013	-0.013	26.328	0.252	0.252	0.000	0.000	0.000	0.000
341	A	344	VAL	0	0.014	0.001	28.945	-0.302	-0.302	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.058	-0.016	26.367	0.523	0.523	0.000	0.000	0.000	0.000
343	A	346	GLY	0	0.071	0.016	26.863	-0.325	-0.325	0.000	0.000	0.000	0.000
344	A	347	PRO	0	-0.038	-0.017	26.593	0.405	0.405	0.000	0.000	0.000	0.000
345	A	348	TYR	0	-0.025	0.000	25.162	-0.103	-0.103	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.982	1.010	27.443	-9.276	-9.276	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.834	-0.936	29.267	9.712	9.712	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.876	0.938	25.773	-11.597	-11.597	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.046	0.037	26.627	0.339	0.339	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.006	0.001	28.717	0.122	0.122	0.000	0.000	0.000	0.000
351	A	354	SER	0	0.047	0.026	23.838	0.242	0.242	0.000	0.000	0.000	0.000
352	A	355	ILE	0	0.075	0.030	20.535	0.361	0.361	0.000	0.000	0.000	0.000
353	A	356	ARG	1	0.953	0.973	16.582	-14.843	-14.843	0.000	0.000	0.000	0.000
354	A	357	TYR	0	-0.028	-0.014	18.983	0.650	0.650	0.000	0.000	0.000	0.000
355	A	358	GLN	0	-0.011	-0.025	20.306	0.662	0.662	0.000	0.000	0.000	0.000
356	A	359	TRP	0	-0.056	-0.023	13.499	0.023	0.023	0.000	0.000	0.000	0.000
357	A	360	ASP	-1	-0.859	-0.937	14.997	19.342	19.342	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.870	0.939	15.937	-15.116	-15.116	0.000	0.000	0.000	0.000
359	A	362	ARG	1	0.866	0.949	12.254	-20.992	-20.992	0.000	0.000	0.000	0.000
360	A	363	TYR	0	-0.031	-0.015	12.245	0.083	0.083	0.000	0.000	0.000	0.000
361	A	364	ILE	0	-0.015	-0.003	17.070	0.073	0.073	0.000	0.000	0.000	0.000
362	A	365	PRO	0	0.082	0.039	19.929	-0.572	-0.572	0.000	0.000	0.000	0.000
363	A	366	GLY	0	-0.012	-0.004	23.021	-0.427	-0.427	0.000	0.000	0.000	0.000
364	A	367	GLU	-1	-0.894	-0.957	21.903	12.416	12.416	0.000	0.000	0.000	0.000
365	A	368	VAL	0	-0.061	-0.016	22.100	-0.186	-0.186	0.000	0.000	0.000	0.000
366	A	369	LYS	1	0.934	0.969	24.876	-11.051	-11.051	0.000	0.000	0.000	0.000
367	A	370	TRP	0	0.026	0.010	26.325	-0.252	-0.252	0.000	0.000	0.000	0.000
368	A	371	TRP	0	0.001	-0.001	24.825	-0.101	-0.101	0.000	0.000	0.000	0.000
369	A	372	ASP	-1	-0.844	-0.911	22.355	13.756	13.756	0.000	0.000	0.000	0.000
370	A	373	TRP	0	0.044	-0.018	18.998	0.243	0.243	0.000	0.000	0.000	0.000
371	A	374	ASN	0	0.034	0.023	16.698	1.271	1.271	0.000	0.000	0.000	0.000
372	A	375	TRP	0	0.003	0.030	18.935	0.357	0.357	0.000	0.000	0.000	0.000
373	A	376	THR	0	-0.007	-0.031	19.933	-0.054	-0.054	0.000	0.000	0.000	0.000
374	A	377	ILE	0	-0.020	-0.005	14.500	0.076	0.076	0.000	0.000	0.000	0.000
375	A	378	GLN	0	-0.057	-0.029	17.970	-0.431	-0.431	0.000	0.000	0.000	0.000
376	A	379	GLN	0	-0.043	-0.011	19.701	-0.463	-0.463	0.000	0.000	0.000	0.000
377	A	380	ASN	0	0.005	0.004	20.477	-0.640	-0.640	0.000	0.000	0.000	0.000
378	A	381	GLY	0	0.032	0.025	16.712	0.097	0.097	0.000	0.000	0.000	0.000
379	A	382	LEU	0	0.011	-0.011	9.808	-0.320	-0.320	0.000	0.000	0.000	0.000
380	A	383	SER	0	0.026	0.002	12.644	-0.522	-0.522	0.000	0.000	0.000	0.000
381	A	384	THR	0	0.017	0.016	13.934	-0.407	-0.407	0.000	0.000	0.000	0.000
382	A	385	MET	0	0.003	0.013	16.751	-0.837	-0.837	0.000	0.000	0.000	0.000
383	A	386	GLN	0	-0.044	-0.003	9.735	-0.433	-0.433	0.000	0.000	0.000	0.000
384	A	387	ASN	0	0.030	0.006	15.387	0.104	0.104	0.000	0.000	0.000	0.000
385	A	388	ASN	0	-0.042	-0.021	17.547	-0.471	-0.471	0.000	0.000	0.000	0.000
386	A	389	LEU	0	0.034	0.006	18.131	-0.527	-0.527	0.000	0.000	0.000	0.000
387	A	390	ALA	0	-0.011	-0.005	16.964	-0.352	-0.352	0.000	0.000	0.000	0.000
388	A	391	ARG	1	0.903	0.943	18.939	-12.667	-12.667	0.000	0.000	0.000	0.000
389	A	392	VAL	0	0.001	0.012	22.347	-0.434	-0.434	0.000	0.000	0.000	0.000
390	A	393	LEU	0	-0.055	-0.032	20.045	-0.315	-0.315	0.000	0.000	0.000	0.000
391	A	394	ARG	1	0.890	0.962	22.501	-11.475	-11.475	0.000	0.000	0.000	0.000
392	A	395	PRO	0	0.007	0.007	22.350	-0.425	-0.425	0.000	0.000	0.000	0.000
393	A	396	VAL	0	0.035	0.026	25.593	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	397	ARG	1	0.818	0.889	28.585	-10.143	-10.143	0.000	0.000	0.000	0.000
395	A	398	ALA	0	0.027	0.020	31.370	-0.084	-0.084	0.000	0.000	0.000	0.000
396	A	399	GLY	0	0.004	0.014	35.106	0.077	0.077	0.000	0.000	0.000	0.000
397	A	400	ILE	0	-0.018	-0.007	37.048	-0.161	-0.161	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.013	-0.008	39.866	-0.020	-0.020	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.059	0.031	42.522	-0.079	-0.079	0.000	0.000	0.000	0.000
400	A	403	ASP	-1	-0.928	-0.944	45.502	6.407	6.407	0.000	0.000	0.000	0.000
401	A	404	PHE	0	0.008	-0.014	46.292	-0.024	-0.024	0.000	0.000	0.000	0.000
402	A	405	SER	0	-0.029	-0.015	48.314	-0.084	-0.084	0.000	0.000	0.000	0.000
403	A	406	ALA	0	-0.007	-0.015	49.856	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	407	GLU	-1	-0.864	-0.946	51.837	5.330	5.330	0.000	0.000	0.000	0.000
405	A	408	SER	0	-0.075	-0.044	51.561	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	409	GLN	0	0.034	0.019	54.493	-0.026	-0.026	0.000	0.000	0.000	0.000
407	A	410	PHE	0	0.020	-0.005	52.055	0.021	0.021	0.000	0.000	0.000	0.000
408	A	411	ALA	0	0.011	0.001	55.499	-0.078	-0.078	0.000	0.000	0.000	0.000
409	A	412	GLY	0	0.013	0.018	54.134	0.122	0.122	0.000	0.000	0.000	0.000
410	A	413	ASN	0	-0.011	-0.032	50.965	-0.036	-0.036	0.000	0.000	0.000	0.000
411	A	414	ILE	0	-0.027	-0.009	55.089	-0.085	-0.085	0.000	0.000	0.000	0.000
412	A	415	GLU	-1	-0.925	-0.954	56.245	5.629	5.629	0.000	0.000	0.000	0.000
413	A	416	ILE	0	-0.027	-0.024	58.477	-0.124	-0.124	0.000	0.000	0.000	0.000
414	A	417	GLY	0	0.008	0.002	60.238	0.070	0.070	0.000	0.000	0.000	0.000
415	A	418	ALA	0	-0.034	-0.027	62.581	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	419	PRO	0	0.020	-0.005	64.574	-0.062	-0.062	0.000	0.000	0.000	0.000
417	A	420	VAL	0	-0.050	-0.022	67.410	-0.030	-0.030	0.000	0.000	0.000	0.000
418	A	421	PRO	0	0.020	0.014	71.141	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	422	LEU	0	-0.029	0.007	74.060	-0.050	-0.050	0.000	0.000	0.000	0.000
420	A	445	ILE	0	-0.055	-0.022	66.323	-0.031	-0.031	0.000	0.000	0.000	0.000
421	A	446	PRO	0	0.001	0.011	70.035	0.012	0.012	0.000	0.000	0.000	0.000
422	A	447	LEU	0	0.008	-0.007	66.090	0.067	0.067	0.000	0.000	0.000	0.000
423	A	448	ASP	-1	-0.853	-0.924	69.919	4.298	4.298	0.000	0.000	0.000	0.000
424	A	449	ALA	0	0.018	0.001	69.337	0.047	0.047	0.000	0.000	0.000	0.000
425	A	450	GLN	0	-0.014	-0.013	69.784	0.020	0.020	0.000	0.000	0.000	0.000
426	A	451	GLU	-1	-0.880	-0.928	69.556	4.567	4.567	0.000	0.000	0.000	0.000
427	A	452	LEU	0	-0.014	-0.034	64.991	0.053	0.053	0.000	0.000	0.000	0.000
428	A	453	SER	0	-0.026	0.000	65.918	0.049	0.049	0.000	0.000	0.000	0.000
429	A	454	GLY	0	-0.016	-0.007	66.932	0.041	0.041	0.000	0.000	0.000	0.000
430	A	455	LEU	0	-0.063	-0.037	64.777	0.016	0.016	0.000	0.000	0.000	0.000
431	A	456	GLY	0	-0.023	0.002	62.521	0.077	0.077	0.000	0.000	0.000	0.000
432	A	457	PHE	0	-0.052	-0.008	58.196	0.089	0.089	0.000	0.000	0.000	0.000
433	A	458	ASN	0	0.047	0.018	62.560	-0.172	-0.172	0.000	0.000	0.000	0.000
434	A	459	ASN	0	0.020	-0.003	62.758	0.040	0.040	0.000	0.000	0.000	0.000
435	A	460	VAL	0	0.005	0.015	62.632	0.081	0.081	0.000	0.000	0.000	0.000
436	A	461	SER	0	-0.059	-0.017	63.187	-0.066	-0.066	0.000	0.000	0.000	0.000
437	A	462	LEU	0	0.021	0.005	62.923	0.052	0.052	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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