FMO DATABASE

FMODB ID: 7M2QK

Calculation Name: 5H2X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2023-09-26

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6883045.132183
FMO2-HF: Nuclear repulsion	6718171.035926
FMO2-HF: Total energy	-164874.096257
FMO2-MP2: Total energy	-165353.101116

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:88:GLU)

Summations of interaction energy for fragment #1(A:88: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.
32.065	36.697	5.235	-3.726	-6.141	0.006

Interaction energy analysis for fragmet #1(A:88:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.968

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	90	PRO	0	-0.014	0.012	3.535	-13.392	-10.491	0.063	-1.296	-1.668	0.006
4	A	91	GLN	0	0.065	0.023	3.001	-0.948	0.058	0.450	-0.564	-0.893	-0.004
5	A	92	MET	0	-0.027	0.007	2.744	-0.084	-1.513	4.580	-0.828	-2.323	-0.005
6	A	93	THR	0	0.017	-0.007	5.606	-3.961	-3.961	0.000	0.000	0.000	0.000
7	A	94	GLN	0	-0.050	-0.023	8.315	-1.515	-1.515	0.000	0.000	0.000	0.000
8	A	95	GLN	0	-0.048	-0.029	7.957	0.491	0.491	0.000	0.000	0.000	0.000
9	A	96	LEU	0	-0.013	-0.006	9.425	-1.648	-1.648	0.000	0.000	0.000	0.000
10	A	97	ASN	0	-0.024	-0.016	11.170	-1.840	-1.840	0.000	0.000	0.000	0.000
11	A	98	SER	0	-0.011	-0.001	13.227	-1.463	-1.463	0.000	0.000	0.000	0.000
12	A	99	ASP	-1	-0.881	-0.943	14.990	14.269	14.269	0.000	0.000	0.000	0.000
13	A	100	ASP	-1	-0.858	-0.914	16.349	15.107	15.107	0.000	0.000	0.000	0.000
14	A	101	MET	0	0.035	0.019	16.411	0.776	0.776	0.000	0.000	0.000	0.000
15	A	102	GLN	0	-0.078	-0.049	14.718	1.021	1.021	0.000	0.000	0.000	0.000
16	A	103	GLU	-1	-0.838	-0.906	11.707	21.720	21.720	0.000	0.000	0.000	0.000
17	A	104	GLN	0	-0.028	-0.011	11.952	1.432	1.432	0.000	0.000	0.000	0.000
18	A	105	LEU	0	0.020	0.027	12.690	1.212	1.212	0.000	0.000	0.000	0.000
19	A	106	SER	0	-0.004	-0.002	10.346	1.873	1.873	0.000	0.000	0.000	0.000
20	A	107	ALA	0	-0.004	0.009	7.970	2.651	2.651	0.000	0.000	0.000	0.000
21	A	108	THR	0	0.009	-0.020	8.224	2.371	2.371	0.000	0.000	0.000	0.000
22	A	109	VAL	0	-0.030	-0.003	10.417	0.962	0.962	0.000	0.000	0.000	0.000
23	A	110	LYS	1	0.849	0.910	4.411	-31.574	-31.448	-0.001	-0.013	-0.112	0.000
24	A	111	PHE	0	0.040	-0.007	6.157	5.772	5.772	0.000	0.000	0.000	0.000
25	A	112	ARG	1	0.851	0.900	7.327	-19.897	-19.897	0.000	0.000	0.000	0.000
26	A	113	GLN	0	-0.036	-0.016	7.308	0.943	0.943	0.000	0.000	0.000	0.000
27	A	114	ILE	0	-0.065	-0.029	3.130	-1.914	-0.332	0.142	-0.793	-0.931	0.007
28	A	115	LEU	0	0.008	0.004	6.298	-0.642	-0.642	0.000	0.000	0.000	0.000
29	A	116	SER	0	-0.060	-0.022	9.647	-3.607	-3.607	0.000	0.000	0.000	0.000
30	A	117	ARG	1	0.895	0.944	3.619	-52.510	-52.064	0.001	-0.232	-0.214	0.002
31	A	118	GLU	-1	-0.838	-0.911	11.695	16.215	16.215	0.000	0.000	0.000	0.000
32	A	119	HIS	0	-0.058	-0.038	14.292	-0.354	-0.354	0.000	0.000	0.000	0.000
33	A	120	ARG	1	0.888	0.944	13.267	-18.322	-18.322	0.000	0.000	0.000	0.000
34	A	121	PRO	0	0.074	0.055	10.230	2.335	2.335	0.000	0.000	0.000	0.000
35	A	122	PRO	0	-0.014	0.000	6.074	-1.434	-1.434	0.000	0.000	0.000	0.000
36	A	123	ILE	0	0.022	-0.001	8.965	2.057	2.057	0.000	0.000	0.000	0.000
37	A	124	ASP	-1	-0.841	-0.905	11.643	22.020	22.020	0.000	0.000	0.000	0.000
38	A	125	VAL	0	-0.018	-0.010	6.415	-0.354	-0.354	0.000	0.000	0.000	0.000
39	A	126	VAL	0	-0.008	0.000	7.262	1.472	1.472	0.000	0.000	0.000	0.000
40	A	127	ILE	0	-0.001	-0.002	9.220	-1.670	-1.670	0.000	0.000	0.000	0.000
41	A	128	GLN	0	-0.050	-0.032	10.871	0.055	0.055	0.000	0.000	0.000	0.000
42	A	129	ALA	0	-0.038	-0.005	8.289	-0.773	-0.773	0.000	0.000	0.000	0.000
43	A	130	GLY	0	-0.001	0.000	10.434	-0.903	-0.903	0.000	0.000	0.000	0.000
44	A	131	VAL	0	-0.018	-0.011	9.259	-1.539	-1.539	0.000	0.000	0.000	0.000
45	A	132	VAL	0	0.017	0.016	12.378	-0.689	-0.689	0.000	0.000	0.000	0.000
46	A	133	PRO	0	0.071	0.019	14.933	-0.675	-0.675	0.000	0.000	0.000	0.000
47	A	134	ARG	1	0.838	0.923	13.759	-18.167	-18.167	0.000	0.000	0.000	0.000
48	A	135	LEU	0	0.011	-0.001	11.425	-0.329	-0.329	0.000	0.000	0.000	0.000
49	A	136	VAL	0	0.042	0.019	15.340	-0.660	-0.660	0.000	0.000	0.000	0.000
50	A	137	GLU	-1	-0.842	-0.901	18.344	13.958	13.958	0.000	0.000	0.000	0.000
51	A	138	PHE	0	-0.032	-0.025	13.451	-0.661	-0.661	0.000	0.000	0.000	0.000
52	A	139	MET	0	-0.020	0.005	18.782	-0.172	-0.172	0.000	0.000	0.000	0.000
53	A	140	ARG	1	0.836	0.927	21.197	-13.746	-13.746	0.000	0.000	0.000	0.000
54	A	141	GLU	-1	-0.837	-0.914	24.110	10.047	10.047	0.000	0.000	0.000	0.000
55	A	142	ASN	0	-0.075	-0.052	26.464	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	143	GLN	0	-0.001	0.019	20.519	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	144	PRO	0	-0.010	-0.013	20.615	-0.289	-0.289	0.000	0.000	0.000	0.000
58	A	145	GLU	-1	-0.815	-0.906	21.314	11.704	11.704	0.000	0.000	0.000	0.000
59	A	146	MET	0	0.003	-0.015	18.770	0.503	0.503	0.000	0.000	0.000	0.000
60	A	147	LEU	0	-0.019	0.001	15.408	0.861	0.861	0.000	0.000	0.000	0.000
61	A	148	GLN	0	0.012	-0.004	17.300	0.602	0.602	0.000	0.000	0.000	0.000
62	A	149	LEU	0	-0.022	0.002	18.770	0.332	0.332	0.000	0.000	0.000	0.000
63	A	150	GLU	-1	-0.753	-0.853	13.740	20.717	20.717	0.000	0.000	0.000	0.000
64	A	151	ALA	0	-0.010	0.002	14.523	1.224	1.224	0.000	0.000	0.000	0.000
65	A	152	ALA	0	0.066	0.025	15.765	0.398	0.398	0.000	0.000	0.000	0.000
66	A	153	TRP	0	-0.037	0.007	15.565	0.113	0.113	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.032	-0.025	11.934	0.574	0.574	0.000	0.000	0.000	0.000
68	A	155	LEU	0	0.021	-0.007	13.513	0.531	0.531	0.000	0.000	0.000	0.000
69	A	156	THR	0	0.000	-0.006	16.310	-0.642	-0.642	0.000	0.000	0.000	0.000
70	A	157	ASN	0	-0.022	-0.026	13.034	-1.537	-1.537	0.000	0.000	0.000	0.000
71	A	158	ILE	0	-0.023	0.003	12.279	0.265	0.265	0.000	0.000	0.000	0.000
72	A	159	ALA	0	-0.009	-0.010	15.562	-0.429	-0.429	0.000	0.000	0.000	0.000
73	A	160	SER	0	-0.071	-0.042	16.529	-0.716	-0.716	0.000	0.000	0.000	0.000
74	A	161	GLY	0	-0.020	0.003	17.690	0.000	0.000	0.000	0.000	0.000	0.000
75	A	162	THR	0	-0.045	-0.045	18.397	-1.147	-1.147	0.000	0.000	0.000	0.000
76	A	163	SER	0	0.033	-0.012	20.791	0.403	0.403	0.000	0.000	0.000	0.000
77	A	164	ALA	0	-0.045	-0.025	20.926	-0.144	-0.144	0.000	0.000	0.000	0.000
78	A	165	GLN	0	-0.012	-0.016	15.522	-0.544	-0.544	0.000	0.000	0.000	0.000
79	A	166	THR	0	0.026	-0.004	18.572	0.620	0.620	0.000	0.000	0.000	0.000
80	A	167	LYS	1	0.824	0.901	20.991	-12.528	-12.528	0.000	0.000	0.000	0.000
81	A	168	VAL	0	-0.026	-0.009	16.920	-0.204	-0.204	0.000	0.000	0.000	0.000
82	A	169	VAL	0	-0.007	-0.003	17.702	0.150	0.150	0.000	0.000	0.000	0.000
83	A	170	VAL	0	-0.031	-0.014	20.061	-0.426	-0.426	0.000	0.000	0.000	0.000
84	A	171	ASP	-1	-0.846	-0.907	22.925	12.285	12.285	0.000	0.000	0.000	0.000
85	A	172	ALA	0	-0.051	-0.017	20.221	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	173	ASP	-1	-0.900	-0.953	22.189	11.505	11.505	0.000	0.000	0.000	0.000
87	A	174	ALA	0	-0.009	-0.008	20.863	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	175	VAL	0	0.008	0.009	22.777	-0.133	-0.133	0.000	0.000	0.000	0.000
89	A	176	PRO	0	0.041	0.008	25.930	-0.206	-0.206	0.000	0.000	0.000	0.000
90	A	177	LEU	0	0.005	0.013	23.207	-0.231	-0.231	0.000	0.000	0.000	0.000
91	A	178	PHE	0	0.005	-0.008	20.200	0.075	0.075	0.000	0.000	0.000	0.000
92	A	179	ILE	0	0.003	-0.006	25.178	-0.187	-0.187	0.000	0.000	0.000	0.000
93	A	180	GLN	0	-0.033	-0.018	27.787	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	181	LEU	0	0.015	-0.005	22.222	-0.171	-0.171	0.000	0.000	0.000	0.000
95	A	182	LEU	0	-0.055	-0.010	26.862	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	183	TYR	0	-0.060	-0.046	29.529	-0.195	-0.195	0.000	0.000	0.000	0.000
97	A	184	THR	0	-0.033	-0.014	26.540	-0.189	-0.189	0.000	0.000	0.000	0.000
98	A	185	GLY	0	0.027	0.017	29.807	-0.278	-0.278	0.000	0.000	0.000	0.000
99	A	186	SER	0	-0.028	-0.017	25.820	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	187	VAL	0	0.012	-0.010	27.675	0.063	0.063	0.000	0.000	0.000	0.000
101	A	188	GLU	-1	-0.807	-0.887	23.032	11.511	11.511	0.000	0.000	0.000	0.000
102	A	189	VAL	0	0.011	0.001	22.423	0.513	0.513	0.000	0.000	0.000	0.000
103	A	190	LYS	1	0.831	0.925	24.019	-9.750	-9.750	0.000	0.000	0.000	0.000
104	A	191	GLU	-1	-0.774	-0.860	24.411	11.591	11.591	0.000	0.000	0.000	0.000
105	A	192	GLN	0	0.002	-0.006	19.056	0.295	0.295	0.000	0.000	0.000	0.000
106	A	193	ALA	0	0.014	0.020	22.121	0.260	0.260	0.000	0.000	0.000	0.000
107	A	194	ILE	0	-0.004	-0.005	23.968	-0.130	-0.130	0.000	0.000	0.000	0.000
108	A	195	TRP	0	0.021	0.021	22.118	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	196	ALA	0	-0.006	0.008	21.300	0.072	0.072	0.000	0.000	0.000	0.000
110	A	197	LEU	0	-0.023	-0.017	22.477	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	198	GLY	0	0.003	0.005	25.942	-0.370	-0.370	0.000	0.000	0.000	0.000
112	A	199	ASN	0	-0.057	-0.042	20.003	-0.719	-0.719	0.000	0.000	0.000	0.000
113	A	200	VAL	0	-0.010	-0.010	23.028	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	201	ALA	0	-0.016	-0.015	25.313	-0.298	-0.298	0.000	0.000	0.000	0.000
115	A	202	GLY	0	-0.018	-0.010	27.271	-0.402	-0.402	0.000	0.000	0.000	0.000
116	A	203	ASP	-1	-0.796	-0.847	24.395	12.733	12.733	0.000	0.000	0.000	0.000
117	A	204	SER	0	-0.014	-0.032	26.744	-0.296	-0.296	0.000	0.000	0.000	0.000
118	A	205	THR	0	-0.028	-0.024	30.151	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	206	ASP	-1	-0.871	-0.917	31.473	9.508	9.508	0.000	0.000	0.000	0.000
120	A	207	TYR	0	0.013	-0.003	25.060	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	208	ARG	1	0.730	0.841	29.816	-8.944	-8.944	0.000	0.000	0.000	0.000
122	A	209	ASP	-1	-0.794	-0.885	31.963	8.722	8.722	0.000	0.000	0.000	0.000
123	A	210	TYR	0	0.024	0.015	27.174	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	211	VAL	0	0.026	0.012	28.650	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	212	LEU	0	-0.061	-0.032	31.401	-0.189	-0.189	0.000	0.000	0.000	0.000
126	A	213	GLN	0	-0.023	-0.008	34.694	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	214	CYS	0	-0.082	-0.035	31.426	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	215	ASN	0	-0.037	-0.024	33.598	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	216	ALA	0	0.041	0.020	31.824	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	217	MET	0	-0.001	-0.004	33.564	0.061	0.061	0.000	0.000	0.000	0.000
131	A	218	GLU	-1	-0.868	-0.907	36.526	8.105	8.105	0.000	0.000	0.000	0.000
132	A	219	PRO	0	0.016	0.011	32.921	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	220	ILE	0	-0.011	-0.012	31.151	0.076	0.076	0.000	0.000	0.000	0.000
134	A	221	LEU	0	-0.041	-0.027	34.135	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	222	GLY	0	0.022	0.020	36.811	-0.181	-0.181	0.000	0.000	0.000	0.000
136	A	223	LEU	0	0.016	0.008	30.517	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	224	PHE	0	-0.040	-0.030	34.405	0.022	0.022	0.000	0.000	0.000	0.000
138	A	225	ASN	0	-0.088	-0.040	36.997	-0.345	-0.345	0.000	0.000	0.000	0.000
139	A	226	SER	0	-0.001	0.014	32.891	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	227	ASN	0	-0.023	-0.025	35.589	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	228	LYS	1	0.817	0.905	26.037	-11.475	-11.475	0.000	0.000	0.000	0.000
142	A	229	PRO	0	0.043	0.002	32.564	0.153	0.153	0.000	0.000	0.000	0.000
143	A	230	SER	0	-0.028	-0.038	27.742	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	231	LEU	0	0.031	0.031	28.598	0.217	0.217	0.000	0.000	0.000	0.000
145	A	232	ILE	0	0.000	0.011	30.109	0.001	0.001	0.000	0.000	0.000	0.000
146	A	233	ARG	1	0.794	0.890	29.193	-10.223	-10.223	0.000	0.000	0.000	0.000
147	A	234	THR	0	0.003	-0.012	25.790	0.085	0.085	0.000	0.000	0.000	0.000
148	A	235	ALA	0	0.033	0.017	28.945	0.099	0.099	0.000	0.000	0.000	0.000
149	A	236	THR	0	-0.061	-0.044	31.360	-0.280	-0.280	0.000	0.000	0.000	0.000
150	A	237	TRP	0	0.015	0.027	24.838	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	238	THR	0	-0.010	-0.007	27.851	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	239	LEU	0	-0.005	0.000	30.311	-0.133	-0.133	0.000	0.000	0.000	0.000
153	A	240	SER	0	-0.050	-0.042	32.194	-0.228	-0.228	0.000	0.000	0.000	0.000
154	A	241	ASN	0	0.059	0.020	28.890	-0.277	-0.277	0.000	0.000	0.000	0.000
155	A	242	LEU	0	0.019	0.009	31.759	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	243	CYS	0	-0.071	-0.026	34.306	-0.325	-0.325	0.000	0.000	0.000	0.000
157	A	244	ARG	1	0.819	0.925	29.629	-10.606	-10.606	0.000	0.000	0.000	0.000
158	A	245	GLY	0	0.005	0.011	35.649	0.154	0.154	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.821	0.881	37.183	-7.613	-7.613	0.000	0.000	0.000	0.000
160	A	247	LYS	1	0.878	0.955	39.082	-8.088	-8.088	0.000	0.000	0.000	0.000
161	A	248	PRO	0	0.070	0.040	37.684	0.131	0.131	0.000	0.000	0.000	0.000
162	A	249	GLN	0	0.039	-0.007	39.092	0.346	0.346	0.000	0.000	0.000	0.000
163	A	250	PRO	0	0.023	0.037	37.853	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	251	ASP	-1	-0.821	-0.891	39.728	7.184	7.184	0.000	0.000	0.000	0.000
165	A	252	TRP	0	0.051	0.022	42.024	0.081	0.081	0.000	0.000	0.000	0.000
166	A	253	SER	0	-0.080	-0.045	44.561	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	254	VAL	0	0.024	0.020	38.748	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	255	VAL	0	0.035	-0.001	38.643	0.027	0.027	0.000	0.000	0.000	0.000
169	A	256	SER	0	-0.053	-0.032	41.159	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	257	GLN	0	-0.030	-0.027	42.188	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	258	ALA	0	0.060	0.029	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	259	LEU	0	-0.021	0.009	41.776	0.015	0.015	0.000	0.000	0.000	0.000
173	A	260	PRO	0	0.005	-0.007	44.882	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	261	THR	0	-0.010	-0.002	40.001	-0.158	-0.158	0.000	0.000	0.000	0.000
175	A	262	LEU	0	0.049	0.019	38.583	0.035	0.035	0.000	0.000	0.000	0.000
176	A	263	ALA	0	0.011	0.002	42.160	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	264	LYS	1	0.859	0.927	43.380	-7.062	-7.062	0.000	0.000	0.000	0.000
178	A	265	LEU	0	0.014	0.017	37.808	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	266	ILE	0	0.016	0.016	40.980	0.085	0.085	0.000	0.000	0.000	0.000
180	A	267	TYR	0	-0.049	-0.027	43.030	-0.136	-0.136	0.000	0.000	0.000	0.000
181	A	268	SER	0	-0.017	0.003	38.327	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	269	MET	0	0.021	0.000	40.959	-0.111	-0.111	0.000	0.000	0.000	0.000
183	A	270	ASP	-1	-0.788	-0.837	34.095	9.454	9.454	0.000	0.000	0.000	0.000
184	A	271	THR	0	0.029	-0.004	36.583	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	272	GLU	-1	-0.875	-0.939	29.847	10.434	10.434	0.000	0.000	0.000	0.000
186	A	273	THR	0	-0.009	-0.039	33.892	0.062	0.062	0.000	0.000	0.000	0.000
187	A	274	LEU	0	-0.034	-0.003	35.280	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	275	VAL	0	-0.011	-0.001	34.430	-0.176	-0.176	0.000	0.000	0.000	0.000
189	A	276	ASP	-1	-0.818	-0.918	31.647	9.860	9.860	0.000	0.000	0.000	0.000
190	A	277	ALA	0	-0.022	-0.010	35.210	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	278	CYS	0	-0.044	-0.023	38.417	-0.257	-0.257	0.000	0.000	0.000	0.000
192	A	279	TRP	0	-0.003	0.001	34.721	-0.235	-0.235	0.000	0.000	0.000	0.000
193	A	280	ALA	0	0.038	0.030	36.894	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	281	ILE	0	0.002	0.003	38.327	-0.156	-0.156	0.000	0.000	0.000	0.000
195	A	282	SER	0	-0.074	-0.034	39.629	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	283	TYR	0	-0.002	-0.019	34.494	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	284	LEU	0	-0.001	0.000	40.650	-0.132	-0.132	0.000	0.000	0.000	0.000
198	A	285	SER	0	-0.009	-0.028	43.026	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	286	ASP	-1	-0.853	-0.892	42.799	7.290	7.290	0.000	0.000	0.000	0.000
200	A	287	GLY	0	0.019	-0.006	44.509	0.154	0.154	0.000	0.000	0.000	0.000
201	A	288	PRO	0	-0.003	0.015	47.054	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	289	GLN	0	0.094	0.036	50.680	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	290	GLU	-1	-0.864	-0.931	52.094	5.994	5.994	0.000	0.000	0.000	0.000
204	A	291	ALA	0	-0.018	-0.002	47.335	0.019	0.019	0.000	0.000	0.000	0.000
205	A	292	ILE	0	0.003	0.001	49.320	0.043	0.043	0.000	0.000	0.000	0.000
206	A	293	GLN	0	-0.065	-0.033	50.827	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	294	ALA	0	0.041	0.027	49.499	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	295	VAL	0	-0.009	-0.015	46.546	0.059	0.059	0.000	0.000	0.000	0.000
209	A	296	ILE	0	-0.014	-0.013	49.291	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	297	ASP	-1	-0.850	-0.908	52.826	5.854	5.854	0.000	0.000	0.000	0.000
211	A	298	VAL	0	-0.084	-0.039	47.783	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	299	ARG	1	0.900	0.936	50.509	-5.643	-5.643	0.000	0.000	0.000	0.000
213	A	300	ILE	0	0.024	0.028	45.430	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	301	PRO	0	0.034	0.011	49.186	0.042	0.042	0.000	0.000	0.000	0.000
215	A	302	LYS	1	0.848	0.937	51.129	-5.925	-5.925	0.000	0.000	0.000	0.000
216	A	303	ARG	1	0.882	0.926	44.979	-6.892	-6.892	0.000	0.000	0.000	0.000
217	A	304	LEU	0	0.024	0.004	44.938	0.086	0.086	0.000	0.000	0.000	0.000
218	A	305	VAL	0	0.001	-0.004	47.908	0.060	0.060	0.000	0.000	0.000	0.000
219	A	306	GLU	-1	-0.891	-0.937	49.303	6.319	6.319	0.000	0.000	0.000	0.000
220	A	307	LEU	0	0.011	0.015	43.207	0.039	0.039	0.000	0.000	0.000	0.000
221	A	308	LEU	0	-0.039	-0.006	45.484	0.131	0.131	0.000	0.000	0.000	0.000
222	A	309	SER	0	-0.100	-0.065	47.756	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	310	HIS	0	0.019	0.021	40.395	0.060	0.060	0.000	0.000	0.000	0.000
224	A	311	GLU	-1	-0.846	-0.932	42.461	7.292	7.292	0.000	0.000	0.000	0.000
225	A	312	SER	0	-0.009	0.010	37.522	0.098	0.098	0.000	0.000	0.000	0.000
226	A	313	THR	0	0.034	-0.001	38.987	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	314	LEU	0	-0.032	-0.008	33.830	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	315	VAL	0	0.035	0.027	37.828	0.114	0.114	0.000	0.000	0.000	0.000
229	A	316	GLN	0	-0.025	-0.026	40.241	-0.073	-0.073	0.000	0.000	0.000	0.000
230	A	317	THR	0	-0.042	-0.029	39.567	-0.141	-0.141	0.000	0.000	0.000	0.000
231	A	318	PRO	0	0.020	0.020	38.258	-0.139	-0.139	0.000	0.000	0.000	0.000
232	A	319	ALA	0	0.027	0.015	40.939	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	320	LEU	0	-0.022	-0.019	44.123	-0.165	-0.165	0.000	0.000	0.000	0.000
234	A	321	ARG	1	0.840	0.904	41.484	-7.693	-7.693	0.000	0.000	0.000	0.000
235	A	322	ALA	0	0.036	0.014	43.861	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	323	VAL	0	-0.029	-0.018	45.470	-0.153	-0.153	0.000	0.000	0.000	0.000
237	A	324	GLY	0	0.016	-0.001	48.083	-0.145	-0.145	0.000	0.000	0.000	0.000
238	A	325	ASN	0	-0.006	-0.018	43.874	-0.141	-0.141	0.000	0.000	0.000	0.000
239	A	326	ILE	0	-0.002	0.009	48.226	-0.120	-0.120	0.000	0.000	0.000	0.000
240	A	327	VAL	0	-0.052	-0.023	50.838	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	328	THR	0	-0.060	-0.029	50.526	-0.086	-0.086	0.000	0.000	0.000	0.000
242	A	329	GLY	0	0.018	0.003	53.311	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	330	ASN	0	-0.028	-0.014	55.135	-0.132	-0.132	0.000	0.000	0.000	0.000
244	A	331	ASP	-1	-0.752	-0.867	58.763	5.207	5.207	0.000	0.000	0.000	0.000
245	A	332	LEU	0	-0.009	-0.003	61.034	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	333	GLN	0	-0.039	-0.037	55.090	0.043	0.043	0.000	0.000	0.000	0.000
247	A	334	THR	0	0.077	0.027	56.466	0.106	0.106	0.000	0.000	0.000	0.000
248	A	335	GLN	0	0.002	0.000	57.492	0.000	0.000	0.000	0.000	0.000	0.000
249	A	336	VAL	0	-0.025	-0.002	55.433	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	337	VAL	0	0.018	0.010	52.898	0.038	0.038	0.000	0.000	0.000	0.000
251	A	338	ILE	0	-0.010	-0.013	55.573	0.016	0.016	0.000	0.000	0.000	0.000
252	A	339	ASN	0	-0.017	-0.006	58.700	-0.049	-0.049	0.000	0.000	0.000	0.000
253	A	340	ALA	0	-0.020	0.011	54.353	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	341	GLY	0	-0.008	-0.004	55.882	0.055	0.055	0.000	0.000	0.000	0.000
255	A	342	VAL	0	0.006	0.004	52.518	0.023	0.023	0.000	0.000	0.000	0.000
256	A	343	LEU	0	0.030	0.023	54.820	0.067	0.067	0.000	0.000	0.000	0.000
257	A	344	PRO	0	-0.009	-0.024	57.024	0.016	0.016	0.000	0.000	0.000	0.000
258	A	345	ALA	0	0.028	0.027	51.864	0.027	0.027	0.000	0.000	0.000	0.000
259	A	346	LEU	0	0.026	0.009	51.500	0.095	0.095	0.000	0.000	0.000	0.000
260	A	347	ARG	1	0.917	0.957	53.495	-5.389	-5.389	0.000	0.000	0.000	0.000
261	A	348	LEU	0	-0.032	-0.015	51.853	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	349	LEU	0	0.013	0.012	47.261	0.084	0.084	0.000	0.000	0.000	0.000
263	A	350	LEU	0	-0.005	-0.010	49.874	0.109	0.109	0.000	0.000	0.000	0.000
264	A	351	SER	0	-0.052	-0.026	52.110	-0.074	-0.074	0.000	0.000	0.000	0.000
265	A	352	SER	0	0.009	0.015	45.786	0.087	0.087	0.000	0.000	0.000	0.000
266	A	353	PRO	0	-0.014	-0.016	44.691	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	354	LYS	1	0.935	0.971	39.752	-7.735	-7.735	0.000	0.000	0.000	0.000
268	A	355	GLU	-1	-0.731	-0.845	43.939	6.557	6.557	0.000	0.000	0.000	0.000
269	A	356	ASN	0	0.044	0.009	40.473	-0.234	-0.234	0.000	0.000	0.000	0.000
270	A	357	ILE	0	0.009	0.021	42.471	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	358	LYS	1	0.881	0.951	45.682	-6.665	-6.665	0.000	0.000	0.000	0.000
272	A	359	LYS	1	0.834	0.906	43.829	-7.403	-7.403	0.000	0.000	0.000	0.000
273	A	360	GLU	-1	-0.747	-0.843	43.638	7.358	7.358	0.000	0.000	0.000	0.000
274	A	361	ALA	0	0.007	0.029	47.907	-0.082	-0.082	0.000	0.000	0.000	0.000
275	A	362	CYS	0	-0.048	-0.030	50.685	-0.150	-0.150	0.000	0.000	0.000	0.000
276	A	363	TRP	0	0.006	0.025	47.446	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	364	THR	0	0.019	0.003	49.871	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	365	ILE	0	-0.009	-0.019	52.330	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	366	SER	0	-0.045	-0.027	54.280	-0.113	-0.113	0.000	0.000	0.000	0.000
280	A	367	ASN	0	0.014	0.018	51.804	-0.146	-0.146	0.000	0.000	0.000	0.000
281	A	368	ILE	0	-0.027	-0.014	55.275	-0.076	-0.076	0.000	0.000	0.000	0.000
282	A	369	THR	0	-0.084	-0.064	58.260	-0.073	-0.073	0.000	0.000	0.000	0.000
283	A	370	ALA	0	0.007	0.012	58.838	-0.082	-0.082	0.000	0.000	0.000	0.000
284	A	371	GLY	0	0.010	0.033	60.763	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	372	ASN	0	-0.049	-0.056	62.381	-0.120	-0.120	0.000	0.000	0.000	0.000
286	A	373	THR	0	0.039	-0.017	65.634	0.046	0.046	0.000	0.000	0.000	0.000
287	A	374	GLU	-1	-0.829	-0.862	67.389	4.596	4.596	0.000	0.000	0.000	0.000
288	A	375	GLN	0	-0.068	-0.048	61.585	0.066	0.066	0.000	0.000	0.000	0.000
289	A	376	ILE	0	0.002	0.014	63.084	0.056	0.056	0.000	0.000	0.000	0.000
290	A	377	GLN	0	-0.068	-0.030	64.708	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	378	ALA	0	0.023	0.016	63.290	0.013	0.013	0.000	0.000	0.000	0.000
292	A	379	VAL	0	-0.012	-0.013	59.737	0.063	0.063	0.000	0.000	0.000	0.000
293	A	380	ILE	0	-0.017	-0.010	62.299	0.039	0.039	0.000	0.000	0.000	0.000
294	A	381	ASP	-1	-0.806	-0.890	65.318	4.764	4.764	0.000	0.000	0.000	0.000
295	A	382	ALA	0	-0.068	-0.023	60.564	0.005	0.005	0.000	0.000	0.000	0.000
296	A	383	ASN	0	-0.079	-0.053	61.413	0.064	0.064	0.000	0.000	0.000	0.000
297	A	384	LEU	0	0.005	0.008	57.013	0.067	0.067	0.000	0.000	0.000	0.000
298	A	385	ILE	0	0.043	0.027	59.774	0.069	0.069	0.000	0.000	0.000	0.000
299	A	386	PRO	0	0.032	0.022	61.684	0.051	0.051	0.000	0.000	0.000	0.000
300	A	387	PRO	0	-0.072	-0.035	56.799	0.038	0.038	0.000	0.000	0.000	0.000
301	A	388	LEU	0	0.054	0.023	56.051	0.087	0.087	0.000	0.000	0.000	0.000
302	A	389	VAL	0	0.026	0.019	58.349	0.062	0.062	0.000	0.000	0.000	0.000
303	A	390	LYS	1	0.992	1.005	57.060	-5.546	-5.546	0.000	0.000	0.000	0.000
304	A	391	LEU	0	-0.042	-0.024	52.612	0.084	0.084	0.000	0.000	0.000	0.000
305	A	392	LEU	0	0.034	0.010	55.543	0.091	0.091	0.000	0.000	0.000	0.000
306	A	393	GLU	-1	-0.923	-0.941	57.758	5.260	5.260	0.000	0.000	0.000	0.000
307	A	394	VAL	0	-0.058	-0.026	54.894	0.027	0.027	0.000	0.000	0.000	0.000
308	A	395	ALA	0	-0.038	-0.003	51.583	0.105	0.105	0.000	0.000	0.000	0.000
309	A	396	GLU	-1	-0.771	-0.884	45.240	7.137	7.137	0.000	0.000	0.000	0.000
310	A	397	TYR	0	0.024	0.010	49.866	-0.066	-0.066	0.000	0.000	0.000	0.000
311	A	398	LYS	1	0.839	0.886	43.433	-7.348	-7.348	0.000	0.000	0.000	0.000
312	A	399	THR	0	-0.038	-0.048	49.064	0.044	0.044	0.000	0.000	0.000	0.000
313	A	400	LYS	1	0.802	0.888	50.721	-5.854	-5.854	0.000	0.000	0.000	0.000
314	A	401	LYS	1	0.832	0.922	50.260	-6.455	-6.455	0.000	0.000	0.000	0.000
315	A	402	GLU	-1	-0.860	-0.945	50.152	6.211	6.211	0.000	0.000	0.000	0.000
316	A	403	ALA	0	0.003	0.001	53.504	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	404	CYS	0	-0.036	0.001	56.130	-0.149	-0.149	0.000	0.000	0.000	0.000
318	A	405	TRP	0	0.079	0.023	53.786	-0.165	-0.165	0.000	0.000	0.000	0.000
319	A	406	ALA	0	-0.021	-0.009	56.702	-0.091	-0.091	0.000	0.000	0.000	0.000
320	A	407	ILE	0	0.004	0.004	58.550	-0.099	-0.099	0.000	0.000	0.000	0.000
321	A	408	SER	0	-0.038	-0.028	61.193	-0.128	-0.128	0.000	0.000	0.000	0.000
322	A	409	ASN	0	-0.001	-0.001	58.107	-0.137	-0.137	0.000	0.000	0.000	0.000
323	A	410	ALA	0	0.037	0.018	62.271	-0.082	-0.082	0.000	0.000	0.000	0.000
324	A	411	SER	0	-0.032	-0.047	64.254	-0.113	-0.113	0.000	0.000	0.000	0.000
325	A	412	SER	0	0.007	0.001	65.228	-0.102	-0.102	0.000	0.000	0.000	0.000
326	A	413	GLY	0	0.008	0.006	67.553	-0.040	-0.040	0.000	0.000	0.000	0.000
327	A	414	GLY	0	-0.021	-0.022	69.177	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	415	LEU	0	-0.040	-0.019	71.806	-0.066	-0.066	0.000	0.000	0.000	0.000
329	A	416	GLN	0	0.007	0.001	70.174	-0.080	-0.080	0.000	0.000	0.000	0.000
330	A	417	ARG	1	0.812	0.873	71.072	-4.582	-4.582	0.000	0.000	0.000	0.000
331	A	418	PRO	0	0.089	0.057	73.340	0.061	0.061	0.000	0.000	0.000	0.000
332	A	419	ASP	-1	-0.836	-0.931	74.392	4.262	4.262	0.000	0.000	0.000	0.000
333	A	420	ILE	0	-0.032	-0.001	68.174	0.042	0.042	0.000	0.000	0.000	0.000
334	A	421	ILE	0	-0.003	0.003	69.629	0.069	0.069	0.000	0.000	0.000	0.000
335	A	422	ARG	1	0.796	0.870	71.482	-4.131	-4.131	0.000	0.000	0.000	0.000
336	A	423	TYR	0	0.011	0.000	66.251	0.036	0.036	0.000	0.000	0.000	0.000
337	A	424	LEU	0	0.035	-0.004	65.102	0.041	0.041	0.000	0.000	0.000	0.000
338	A	425	VAL	0	0.000	0.004	68.121	0.060	0.060	0.000	0.000	0.000	0.000
339	A	426	SER	0	-0.035	-0.006	70.773	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	427	GLN	0	-0.081	-0.032	66.081	0.054	0.054	0.000	0.000	0.000	0.000
341	A	428	GLY	0	0.024	0.012	66.307	0.081	0.081	0.000	0.000	0.000	0.000
342	A	429	CYS	0	-0.074	-0.047	64.849	0.026	0.026	0.000	0.000	0.000	0.000
343	A	430	ILE	0	0.061	0.034	65.285	0.065	0.065	0.000	0.000	0.000	0.000
344	A	431	LYS	1	0.850	0.908	65.781	-4.865	-4.865	0.000	0.000	0.000	0.000
345	A	432	PRO	0	0.009	-0.005	61.339	0.040	0.040	0.000	0.000	0.000	0.000
346	A	433	LEU	0	0.012	0.008	61.683	0.085	0.085	0.000	0.000	0.000	0.000
347	A	434	CYS	0	-0.045	-0.022	63.231	0.017	0.017	0.000	0.000	0.000	0.000
348	A	435	ASP	-1	-0.821	-0.896	62.340	5.013	5.013	0.000	0.000	0.000	0.000
349	A	436	LEU	0	-0.014	-0.006	56.681	0.094	0.094	0.000	0.000	0.000	0.000
350	A	437	LEU	0	-0.025	-0.024	59.590	0.083	0.083	0.000	0.000	0.000	0.000
351	A	438	GLU	-1	-0.869	-0.909	61.321	5.084	5.084	0.000	0.000	0.000	0.000
352	A	439	ILE	0	-0.076	-0.042	55.452	0.074	0.074	0.000	0.000	0.000	0.000
353	A	440	ALA	0	-0.023	0.004	55.383	0.137	0.137	0.000	0.000	0.000	0.000
354	A	441	ASP	-1	-0.781	-0.868	52.867	6.125	6.125	0.000	0.000	0.000	0.000
355	A	442	ASN	0	0.062	0.013	55.071	-0.093	-0.093	0.000	0.000	0.000	0.000
356	A	443	ARG	1	0.781	0.903	55.374	-5.553	-5.553	0.000	0.000	0.000	0.000
357	A	444	ILE	0	0.008	0.002	54.097	-0.067	-0.067	0.000	0.000	0.000	0.000
358	A	445	ILE	0	0.034	0.041	57.349	-0.090	-0.090	0.000	0.000	0.000	0.000
359	A	446	GLU	-1	-0.782	-0.860	60.357	5.240	5.240	0.000	0.000	0.000	0.000
360	A	447	VAL	0	-0.016	-0.002	57.688	-0.087	-0.087	0.000	0.000	0.000	0.000
361	A	448	THR	0	0.014	-0.013	60.338	-0.060	-0.060	0.000	0.000	0.000	0.000
362	A	449	LEU	0	0.009	0.000	62.669	-0.091	-0.091	0.000	0.000	0.000	0.000
363	A	450	ASP	-1	-0.838	-0.926	63.194	5.017	5.017	0.000	0.000	0.000	0.000
364	A	451	ALA	0	-0.019	0.002	63.979	-0.075	-0.075	0.000	0.000	0.000	0.000
365	A	452	LEU	0	0.006	-0.009	66.018	-0.088	-0.088	0.000	0.000	0.000	0.000
366	A	453	GLU	-1	-0.788	-0.877	68.626	4.542	4.542	0.000	0.000	0.000	0.000
367	A	454	ASN	0	-0.020	-0.010	67.290	-0.153	-0.153	0.000	0.000	0.000	0.000
368	A	455	ILE	0	0.000	-0.005	67.693	-0.070	-0.070	0.000	0.000	0.000	0.000
369	A	456	LEU	0	-0.004	0.022	71.722	-0.074	-0.074	0.000	0.000	0.000	0.000
370	A	457	LYS	1	0.898	0.947	71.147	-4.629	-4.629	0.000	0.000	0.000	0.000
371	A	458	MET	0	-0.042	-0.001	74.462	-0.048	-0.048	0.000	0.000	0.000	0.000
372	A	459	GLY	0	0.025	0.005	76.074	-0.053	-0.053	0.000	0.000	0.000	0.000
373	A	460	GLU	-1	-0.798	-0.885	77.913	3.953	3.953	0.000	0.000	0.000	0.000
374	A	461	ALA	0	0.009	0.002	79.378	-0.061	-0.061	0.000	0.000	0.000	0.000
375	A	462	ASP	-1	-0.804	-0.894	79.879	4.041	4.041	0.000	0.000	0.000	0.000
376	A	463	LYS	1	0.799	0.905	82.008	-3.989	-3.989	0.000	0.000	0.000	0.000
377	A	464	GLU	-1	-0.970	-0.967	84.593	3.748	3.748	0.000	0.000	0.000	0.000
378	A	465	ALA	0	-0.040	-0.016	84.102	-0.048	-0.048	0.000	0.000	0.000	0.000
379	A	466	ARG	1	0.840	0.911	86.103	-3.669	-3.669	0.000	0.000	0.000	0.000
380	A	467	GLY	0	0.049	0.032	85.520	-0.034	-0.034	0.000	0.000	0.000	0.000
381	A	468	LEU	0	-0.058	-0.024	86.588	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	469	ASN	0	-0.075	-0.059	83.906	-0.048	-0.048	0.000	0.000	0.000	0.000
383	A	470	ILE	0	0.036	0.019	81.482	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	471	ASN	0	-0.014	-0.014	77.860	0.036	0.036	0.000	0.000	0.000	0.000
385	A	472	GLU	-1	-0.848	-0.918	78.983	4.055	4.055	0.000	0.000	0.000	0.000
386	A	473	ASN	0	-0.015	-0.023	74.198	0.040	0.040	0.000	0.000	0.000	0.000
387	A	474	ALA	0	0.036	0.008	74.548	0.065	0.065	0.000	0.000	0.000	0.000
388	A	475	ASP	-1	-0.878	-0.918	76.225	4.126	4.126	0.000	0.000	0.000	0.000
389	A	476	PHE	0	0.001	-0.012	73.249	0.034	0.034	0.000	0.000	0.000	0.000
390	A	477	ILE	0	0.015	-0.002	70.705	0.071	0.071	0.000	0.000	0.000	0.000
391	A	478	GLU	-1	-0.903	-0.939	72.281	4.261	4.261	0.000	0.000	0.000	0.000
392	A	479	LYS	1	0.830	0.897	73.865	-4.085	-4.085	0.000	0.000	0.000	0.000
393	A	480	ALA	0	-0.055	-0.014	69.132	0.039	0.039	0.000	0.000	0.000	0.000
394	A	481	GLY	0	0.012	0.004	69.203	0.089	0.089	0.000	0.000	0.000	0.000
395	A	482	GLY	0	0.008	-0.019	68.663	0.045	0.045	0.000	0.000	0.000	0.000
396	A	483	MET	0	-0.015	0.005	69.712	0.013	0.013	0.000	0.000	0.000	0.000
397	A	484	GLU	-1	-0.847	-0.912	70.175	4.539	4.539	0.000	0.000	0.000	0.000
398	A	485	LYS	1	0.800	0.895	64.958	-4.957	-4.957	0.000	0.000	0.000	0.000
399	A	486	ILE	0	0.017	0.000	67.616	0.052	0.052	0.000	0.000	0.000	0.000
400	A	487	PHE	0	0.035	0.019	69.327	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	488	ASN	0	-0.044	-0.036	67.352	0.002	0.002	0.000	0.000	0.000	0.000
402	A	489	CYS	0	-0.066	-0.026	65.653	0.082	0.082	0.000	0.000	0.000	0.000
403	A	490	GLN	0	-0.039	-0.026	67.031	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	491	GLN	0	-0.054	-0.033	67.228	-0.087	-0.087	0.000	0.000	0.000	0.000
405	A	492	ASN	0	-0.023	-0.010	60.901	0.068	0.068	0.000	0.000	0.000	0.000
406	A	493	GLU	-1	-0.840	-0.926	59.524	5.400	5.400	0.000	0.000	0.000	0.000
407	A	494	ASN	0	-0.070	-0.018	60.825	0.045	0.045	0.000	0.000	0.000	0.000
408	A	495	ASP	-1	-0.803	-0.908	62.835	5.075	5.075	0.000	0.000	0.000	0.000
409	A	496	LYS	1	0.825	0.884	59.839	-5.444	-5.444	0.000	0.000	0.000	0.000
410	A	497	ILE	0	-0.050	-0.022	60.677	-0.033	-0.033	0.000	0.000	0.000	0.000
411	A	498	TYR	0	-0.007	0.010	65.291	-0.072	-0.072	0.000	0.000	0.000	0.000
412	A	499	GLU	-1	-0.933	-0.975	68.173	4.591	4.591	0.000	0.000	0.000	0.000
413	A	500	LYS	1	0.790	0.903	65.767	-4.950	-4.950	0.000	0.000	0.000	0.000
414	A	501	ALA	0	-0.003	-0.009	68.138	-0.052	-0.052	0.000	0.000	0.000	0.000
415	A	502	TYR	0	-0.045	-0.037	70.026	-0.050	-0.050	0.000	0.000	0.000	0.000
416	A	503	LYS	1	0.891	0.948	71.485	-4.604	-4.604	0.000	0.000	0.000	0.000
417	A	504	ILE	0	-0.039	-0.010	69.535	-0.064	-0.064	0.000	0.000	0.000	0.000
418	A	505	ILE	0	-0.012	-0.008	73.246	-0.053	-0.053	0.000	0.000	0.000	0.000
419	A	506	GLU	-1	-0.896	-0.932	75.773	4.098	4.098	0.000	0.000	0.000	0.000
420	A	507	THR	0	-0.080	-0.053	77.082	-0.067	-0.067	0.000	0.000	0.000	0.000
421	A	508	TYR	0	-0.048	-0.034	74.849	-0.047	-0.047	0.000	0.000	0.000	0.000
422	A	509	PHE	0	-0.049	-0.027	74.196	0.001	0.001	0.000	0.000	0.000	0.000
423	A	510	GLY	0	-0.008	0.019	79.146	-0.038	-0.038	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:88:GLU)