FMO DATABASE

FMODB ID: 4LJ7N

Calculation Name: 3BF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BF0

Chain ID: A

ChEMBL ID:

UniProt ID: P08395

Base Structure: X-ray

Registration Date: 2023-09-27

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8036197.101503
FMO2-HF: Nuclear repulsion	7858986.362206
FMO2-HF: Total energy	-177210.739296
FMO2-MP2: Total energy	-177734.16151

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:56:ARG)

Summations of interaction energy for fragment #1(A:56:ARG)

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.
-97.087	-90.278	6.055	-5.377	-7.486	-0.046

Interaction energy analysis for fragmet #1(A:56:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.939

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	58	ALA	0	0.016	0.024	3.872	-2.047	-0.149	-0.020	-1.043	-0.835	-0.002
4	A	59	LEU	0	0.029	0.012	6.824	0.050	0.050	0.000	0.000	0.000	0.000
5	A	60	LEU	0	-0.046	-0.022	9.274	1.011	1.011	0.000	0.000	0.000	0.000
6	A	61	LEU	0	0.003	-0.013	12.241	0.519	0.519	0.000	0.000	0.000	0.000
7	A	62	ASP	-1	-0.837	-0.897	15.545	-16.185	-16.185	0.000	0.000	0.000	0.000
8	A	63	ILE	0	-0.051	-0.022	17.650	0.461	0.461	0.000	0.000	0.000	0.000
9	A	64	SER	0	-0.025	-0.027	20.178	0.395	0.395	0.000	0.000	0.000	0.000
10	A	65	GLY	0	0.021	0.032	23.267	0.054	0.054	0.000	0.000	0.000	0.000
11	A	66	VAL	0	-0.024	-0.014	26.305	-0.172	-0.172	0.000	0.000	0.000	0.000
12	A	67	ILE	0	-0.043	-0.023	23.623	-0.298	-0.298	0.000	0.000	0.000	0.000
13	A	68	VAL	0	-0.008	-0.002	26.703	0.393	0.393	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.791	-0.863	27.453	-9.672	-9.672	0.000	0.000	0.000	0.000
15	A	70	LYS	1	0.842	0.902	28.658	8.298	8.298	0.000	0.000	0.000	0.000
16	A	71	PRO	0	0.011	0.028	26.308	0.346	0.346	0.000	0.000	0.000	0.000
17	A	92	LEU	0	0.036	0.025	22.306	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	93	GLN	0	-0.016	-0.017	23.924	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	94	GLU	-1	-0.889	-0.947	26.735	-9.110	-9.110	0.000	0.000	0.000	0.000
20	A	95	ASN	0	-0.016	-0.019	22.183	-0.716	-0.716	0.000	0.000	0.000	0.000
21	A	96	SER	0	0.014	-0.018	23.187	0.343	0.343	0.000	0.000	0.000	0.000
22	A	97	LEU	0	-0.006	0.000	22.593	-0.554	-0.554	0.000	0.000	0.000	0.000
23	A	98	PHE	0	0.049	0.009	22.573	-0.437	-0.437	0.000	0.000	0.000	0.000
24	A	99	ASP	-1	-0.822	-0.876	19.677	-13.134	-13.134	0.000	0.000	0.000	0.000
25	A	100	ILE	0	-0.002	0.021	18.136	-0.950	-0.950	0.000	0.000	0.000	0.000
26	A	101	VAL	0	0.006	0.006	17.584	-0.929	-0.929	0.000	0.000	0.000	0.000
27	A	102	ASN	0	0.006	-0.005	18.098	-0.710	-0.710	0.000	0.000	0.000	0.000
28	A	103	THR	0	-0.020	-0.023	13.128	-0.967	-0.967	0.000	0.000	0.000	0.000
29	A	104	ILE	0	0.006	0.000	13.202	-1.591	-1.591	0.000	0.000	0.000	0.000
30	A	105	ARG	1	0.720	0.781	13.848	12.448	12.448	0.000	0.000	0.000	0.000
31	A	106	GLN	0	-0.018	0.000	10.927	0.582	0.582	0.000	0.000	0.000	0.000
32	A	107	ALA	0	0.008	-0.001	9.515	-1.586	-1.586	0.000	0.000	0.000	0.000
33	A	108	LYS	1	0.833	0.911	9.484	15.974	15.974	0.000	0.000	0.000	0.000
34	A	109	ASP	-1	-0.832	-0.898	10.853	-21.056	-21.056	0.000	0.000	0.000	0.000
35	A	110	ASP	-1	-0.807	-0.868	6.696	-35.106	-35.106	0.000	0.000	0.000	0.000
36	A	111	ARG	1	0.928	0.951	4.936	40.643	40.643	0.000	0.000	0.000	0.000
37	A	112	ASN	0	-0.146	-0.081	2.420	-15.287	-13.869	0.680	-0.644	-1.454	-0.003
38	A	113	ILE	0	0.030	0.032	2.430	-11.522	-9.387	3.720	-2.911	-2.943	-0.034
39	A	114	THR	0	-0.020	-0.025	2.408	-1.413	-0.515	1.676	-0.692	-1.882	-0.007
40	A	115	GLY	0	0.055	0.019	4.738	2.712	2.751	-0.001	-0.011	-0.028	0.000
41	A	116	ILE	0	-0.015	0.014	8.087	-0.561	-0.561	0.000	0.000	0.000	0.000
42	A	117	VAL	0	-0.006	-0.002	10.797	0.484	0.484	0.000	0.000	0.000	0.000
43	A	118	MET	0	-0.004	-0.003	13.166	0.219	0.219	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.805	-0.882	16.709	-14.013	-14.013	0.000	0.000	0.000	0.000
45	A	120	LEU	0	0.023	0.005	18.407	0.330	0.330	0.000	0.000	0.000	0.000
46	A	121	LYS	1	0.841	0.906	19.708	14.205	14.205	0.000	0.000	0.000	0.000
47	A	122	ASN	0	0.005	0.002	22.885	0.512	0.512	0.000	0.000	0.000	0.000
48	A	123	PHE	0	-0.018	0.011	23.139	0.262	0.262	0.000	0.000	0.000	0.000
49	A	124	ALA	0	-0.004	-0.009	25.020	0.232	0.232	0.000	0.000	0.000	0.000
50	A	125	GLY	0	-0.003	-0.001	27.710	0.335	0.335	0.000	0.000	0.000	0.000
51	A	126	GLY	0	0.063	0.014	28.246	-0.247	-0.247	0.000	0.000	0.000	0.000
52	A	127	ASP	-1	-0.787	-0.863	29.647	-9.309	-9.309	0.000	0.000	0.000	0.000
53	A	128	GLN	0	0.017	-0.019	30.114	-0.353	-0.353	0.000	0.000	0.000	0.000
54	A	129	PRO	0	-0.027	-0.013	29.861	-0.292	-0.292	0.000	0.000	0.000	0.000
55	A	130	SER	0	0.005	-0.024	27.668	-0.368	-0.368	0.000	0.000	0.000	0.000
56	A	131	MET	0	-0.040	-0.016	25.597	-0.537	-0.537	0.000	0.000	0.000	0.000
57	A	132	GLN	0	0.007	0.012	24.982	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	133	TYR	0	-0.072	-0.053	25.200	-0.357	-0.357	0.000	0.000	0.000	0.000
59	A	134	ILE	0	0.027	0.001	20.275	-0.485	-0.485	0.000	0.000	0.000	0.000
60	A	135	GLY	0	0.028	0.000	20.728	-0.686	-0.686	0.000	0.000	0.000	0.000
61	A	136	LYS	1	0.778	0.869	21.496	10.804	10.804	0.000	0.000	0.000	0.000
62	A	137	ALA	0	0.045	0.032	18.312	-0.395	-0.395	0.000	0.000	0.000	0.000
63	A	138	LEU	0	-0.002	-0.009	15.817	-1.010	-1.010	0.000	0.000	0.000	0.000
64	A	139	LYS	1	0.812	0.903	17.265	12.847	12.847	0.000	0.000	0.000	0.000
65	A	140	GLU	-1	-0.757	-0.844	18.285	-14.724	-14.724	0.000	0.000	0.000	0.000
66	A	141	PHE	0	-0.032	-0.018	9.076	-0.906	-0.906	0.000	0.000	0.000	0.000
67	A	142	ARG	1	0.869	0.943	13.861	13.921	13.921	0.000	0.000	0.000	0.000
68	A	143	ASP	-1	-0.868	-0.930	15.772	-14.711	-14.711	0.000	0.000	0.000	0.000
69	A	144	SER	0	-0.101	-0.061	12.598	-0.490	-0.490	0.000	0.000	0.000	0.000
70	A	145	GLY	0	-0.016	-0.011	12.916	-1.019	-1.019	0.000	0.000	0.000	0.000
71	A	146	LYS	1	0.757	0.893	7.342	30.439	30.439	0.000	0.000	0.000	0.000
72	A	147	PRO	0	-0.025	0.006	9.137	1.879	1.879	0.000	0.000	0.000	0.000
73	A	148	VAL	0	0.016	-0.001	11.093	-1.139	-1.139	0.000	0.000	0.000	0.000
74	A	149	TYR	0	-0.081	-0.073	11.650	1.806	1.806	0.000	0.000	0.000	0.000
75	A	150	ALA	0	-0.003	0.005	15.288	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	151	VAL	0	-0.027	-0.021	16.695	0.075	0.075	0.000	0.000	0.000	0.000
77	A	152	GLY	0	0.092	0.037	19.385	0.095	0.095	0.000	0.000	0.000	0.000
78	A	153	GLU	-1	-0.858	-0.905	22.527	-11.629	-11.629	0.000	0.000	0.000	0.000
79	A	154	ASN	0	-0.007	-0.024	25.707	0.539	0.539	0.000	0.000	0.000	0.000
80	A	155	TYR	0	-0.023	-0.015	21.944	-0.481	-0.481	0.000	0.000	0.000	0.000
81	A	156	SER	0	0.060	0.026	27.453	0.266	0.266	0.000	0.000	0.000	0.000
82	A	157	GLN	0	0.088	0.049	29.064	-0.254	-0.254	0.000	0.000	0.000	0.000
83	A	158	GLY	0	0.001	0.012	29.386	-0.084	-0.084	0.000	0.000	0.000	0.000
84	A	159	GLN	0	-0.001	-0.004	25.140	-0.242	-0.242	0.000	0.000	0.000	0.000
85	A	160	TYR	0	-0.008	-0.040	24.604	-0.434	-0.434	0.000	0.000	0.000	0.000
86	A	161	TYR	0	-0.010	0.004	25.655	-0.318	-0.318	0.000	0.000	0.000	0.000
87	A	162	LEU	0	0.023	0.019	21.894	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	163	ALA	0	0.015	0.002	21.015	-0.551	-0.551	0.000	0.000	0.000	0.000
89	A	164	SER	0	-0.056	-0.030	21.405	-0.404	-0.404	0.000	0.000	0.000	0.000
90	A	165	PHE	0	0.025	0.028	20.450	0.011	0.011	0.000	0.000	0.000	0.000
91	A	166	ALA	0	-0.002	0.017	17.617	-0.721	-0.721	0.000	0.000	0.000	0.000
92	A	167	ASN	0	-0.027	-0.024	15.759	0.252	0.252	0.000	0.000	0.000	0.000
93	A	168	LYS	1	0.859	0.929	17.046	15.562	15.562	0.000	0.000	0.000	0.000
94	A	169	ILE	0	0.023	0.017	18.119	-0.623	-0.623	0.000	0.000	0.000	0.000
95	A	170	TRP	0	-0.017	-0.006	15.639	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	171	LEU	0	0.006	0.033	21.827	0.036	0.036	0.000	0.000	0.000	0.000
97	A	172	SER	0	0.036	0.017	24.963	0.013	0.013	0.000	0.000	0.000	0.000
98	A	173	PRO	0	-0.031	-0.026	26.604	0.270	0.270	0.000	0.000	0.000	0.000
99	A	174	GLN	0	-0.044	-0.025	29.656	0.540	0.540	0.000	0.000	0.000	0.000
100	A	175	GLY	0	0.054	0.044	29.305	0.129	0.129	0.000	0.000	0.000	0.000
101	A	176	VAL	0	-0.039	-0.021	30.369	0.245	0.245	0.000	0.000	0.000	0.000
102	A	177	VAL	0	0.005	0.006	27.855	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	178	ASP	-1	-0.840	-0.918	30.447	-8.428	-8.428	0.000	0.000	0.000	0.000
104	A	179	LEU	0	-0.026	-0.017	31.262	-0.157	-0.157	0.000	0.000	0.000	0.000
105	A	180	HIS	0	-0.099	-0.066	34.735	0.231	0.231	0.000	0.000	0.000	0.000
106	A	181	GLY	0	0.020	0.016	37.304	0.244	0.244	0.000	0.000	0.000	0.000
107	A	182	PHE	0	-0.060	-0.018	34.041	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	183	ALA	0	0.005	-0.006	39.645	0.175	0.175	0.000	0.000	0.000	0.000
109	A	184	THR	0	-0.008	0.002	42.152	-0.133	-0.133	0.000	0.000	0.000	0.000
110	A	185	ASN	0	-0.013	-0.028	44.867	0.210	0.210	0.000	0.000	0.000	0.000
111	A	186	GLY	0	0.018	0.016	46.620	-0.107	-0.107	0.000	0.000	0.000	0.000
112	A	187	LEU	0	-0.030	-0.003	49.226	0.091	0.091	0.000	0.000	0.000	0.000
113	A	188	TYR	0	-0.014	-0.003	52.411	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	189	TYR	0	0.028	0.002	52.356	0.006	0.006	0.000	0.000	0.000	0.000
115	A	190	LYS	1	0.865	0.950	58.722	4.800	4.800	0.000	0.000	0.000	0.000
116	A	191	SER	0	0.008	-0.042	62.100	0.106	0.106	0.000	0.000	0.000	0.000
117	A	192	LEU	0	-0.101	-0.050	59.094	0.070	0.070	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.026	0.003	60.093	0.055	0.055	0.000	0.000	0.000	0.000
119	A	194	ASP	-1	-0.792	-0.875	63.732	-4.604	-4.604	0.000	0.000	0.000	0.000
120	A	195	LYS	1	0.856	0.933	65.100	4.765	4.765	0.000	0.000	0.000	0.000
121	A	196	LEU	0	-0.002	-0.002	62.052	0.068	0.068	0.000	0.000	0.000	0.000
122	A	197	LYS	1	0.884	0.967	66.522	4.409	4.409	0.000	0.000	0.000	0.000
123	A	198	VAL	0	-0.004	0.006	63.037	0.035	0.035	0.000	0.000	0.000	0.000
124	A	199	SER	0	-0.020	-0.025	66.307	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	200	THR	0	-0.019	-0.013	62.085	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	201	HIS	0	0.006	0.015	64.561	0.023	0.023	0.000	0.000	0.000	0.000
127	A	202	VAL	0	-0.014	-0.019	60.515	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	203	PHE	0	0.044	0.033	61.390	0.070	0.070	0.000	0.000	0.000	0.000
129	A	204	ARG	1	0.865	0.920	56.706	5.245	5.245	0.000	0.000	0.000	0.000
130	A	205	VAL	0	-0.005	0.008	58.942	0.085	0.085	0.000	0.000	0.000	0.000
131	A	206	GLY	0	0.066	0.018	56.588	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	207	THR	0	-0.038	-0.006	57.231	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	208	TYR	0	0.033	0.013	53.232	0.028	0.028	0.000	0.000	0.000	0.000
134	A	209	LYS	1	0.838	0.944	50.283	5.928	5.928	0.000	0.000	0.000	0.000
135	A	210	SER	0	0.025	-0.004	50.678	0.086	0.086	0.000	0.000	0.000	0.000
136	A	211	ALA	0	0.008	0.006	50.322	0.056	0.056	0.000	0.000	0.000	0.000
137	A	212	VAL	0	0.010	0.012	52.172	0.031	0.031	0.000	0.000	0.000	0.000
138	A	213	GLU	-1	-0.786	-0.873	55.543	-5.448	-5.448	0.000	0.000	0.000	0.000
139	A	214	PRO	0	-0.010	0.002	53.105	0.112	0.112	0.000	0.000	0.000	0.000
140	A	215	PHE	0	0.038	0.012	55.090	0.053	0.053	0.000	0.000	0.000	0.000
141	A	216	ILE	0	-0.035	-0.019	59.298	0.096	0.096	0.000	0.000	0.000	0.000
142	A	217	ARG	1	0.772	0.874	58.644	5.245	5.245	0.000	0.000	0.000	0.000
143	A	218	ASP	-1	-0.779	-0.869	59.297	-5.051	-5.051	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.842	-0.903	56.716	-5.286	-5.286	0.000	0.000	0.000	0.000
145	A	220	MET	0	-0.002	0.025	49.528	0.049	0.049	0.000	0.000	0.000	0.000
146	A	221	SER	0	-0.022	-0.046	55.293	0.051	0.051	0.000	0.000	0.000	0.000
147	A	222	PRO	0	-0.005	-0.025	55.934	-0.091	-0.091	0.000	0.000	0.000	0.000
148	A	223	ALA	0	0.069	0.046	55.656	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	224	ALA	0	0.002	-0.005	52.950	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	225	ARG	1	0.922	0.949	51.501	5.584	5.584	0.000	0.000	0.000	0.000
151	A	226	GLU	-1	-0.948	-0.962	51.042	-5.661	-5.661	0.000	0.000	0.000	0.000
152	A	227	ALA	0	0.011	0.007	50.109	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	228	ASP	-1	-0.821	-0.930	47.041	-6.640	-6.640	0.000	0.000	0.000	0.000
154	A	229	SER	0	-0.076	-0.055	46.082	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	230	ARG	1	0.742	0.854	45.140	6.596	6.596	0.000	0.000	0.000	0.000
156	A	231	TRP	0	0.004	-0.009	40.676	-0.271	-0.271	0.000	0.000	0.000	0.000
157	A	232	ILE	0	-0.004	0.009	41.282	-0.226	-0.226	0.000	0.000	0.000	0.000
158	A	233	GLY	0	0.032	0.017	41.089	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	234	GLU	-1	-0.804	-0.874	40.677	-7.310	-7.310	0.000	0.000	0.000	0.000
160	A	235	LEU	0	-0.019	-0.005	36.934	-0.241	-0.241	0.000	0.000	0.000	0.000
161	A	236	TRP	0	0.037	0.030	34.941	-0.306	-0.306	0.000	0.000	0.000	0.000
162	A	237	GLN	0	-0.004	-0.010	36.784	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	238	ASN	0	-0.006	-0.013	34.582	-0.210	-0.210	0.000	0.000	0.000	0.000
164	A	239	TYR	0	-0.035	-0.019	30.415	-0.390	-0.390	0.000	0.000	0.000	0.000
165	A	240	LEU	0	-0.004	-0.005	32.018	-0.329	-0.329	0.000	0.000	0.000	0.000
166	A	241	ASN	0	0.015	0.006	33.058	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	242	THR	0	-0.042	-0.020	27.635	-0.220	-0.220	0.000	0.000	0.000	0.000
168	A	243	VAL	0	0.014	0.008	28.228	-0.354	-0.354	0.000	0.000	0.000	0.000
169	A	244	ALA	0	0.014	0.009	28.826	-0.231	-0.231	0.000	0.000	0.000	0.000
170	A	245	ALA	0	-0.027	-0.011	29.095	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	246	ASN	0	-0.054	-0.043	24.784	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	247	ARG	1	0.772	0.860	23.372	11.445	11.445	0.000	0.000	0.000	0.000
173	A	248	GLN	0	-0.087	-0.038	27.052	0.225	0.225	0.000	0.000	0.000	0.000
174	A	249	ILE	0	-0.032	-0.006	29.472	0.222	0.222	0.000	0.000	0.000	0.000
175	A	250	PRO	0	0.013	-0.005	32.574	0.017	0.017	0.000	0.000	0.000	0.000
176	A	251	ALA	0	0.062	0.026	35.397	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	252	GLU	-1	-0.928	-0.962	36.409	-7.384	-7.384	0.000	0.000	0.000	0.000
178	A	253	GLN	0	-0.006	-0.006	34.298	-0.158	-0.158	0.000	0.000	0.000	0.000
179	A	254	VAL	0	-0.032	-0.007	31.844	-0.154	-0.154	0.000	0.000	0.000	0.000
180	A	255	PHE	0	0.008	-0.011	34.153	0.005	0.005	0.000	0.000	0.000	0.000
181	A	256	PRO	0	0.011	0.032	37.340	0.160	0.160	0.000	0.000	0.000	0.000
182	A	257	GLY	0	0.016	0.009	40.688	0.231	0.231	0.000	0.000	0.000	0.000
183	A	258	ALA	0	0.001	-0.011	42.226	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	259	GLN	0	-0.033	-0.030	43.817	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	260	GLY	0	0.058	0.026	42.893	0.009	0.009	0.000	0.000	0.000	0.000
186	A	261	LEU	0	0.012	0.016	37.570	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	262	LEU	0	0.021	0.013	40.902	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	263	GLU	-1	-0.864	-0.919	43.795	-6.587	-6.587	0.000	0.000	0.000	0.000
189	A	264	GLY	0	-0.039	-0.009	40.098	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	265	LEU	0	0.033	-0.002	37.482	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	266	THR	0	-0.050	-0.032	40.480	0.029	0.029	0.000	0.000	0.000	0.000
192	A	267	LYS	1	0.844	0.922	42.102	7.180	7.180	0.000	0.000	0.000	0.000
193	A	268	THR	0	-0.003	-0.005	37.253	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	269	GLY	0	-0.029	-0.017	39.462	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	270	GLY	0	-0.033	-0.022	40.694	0.037	0.037	0.000	0.000	0.000	0.000
196	A	271	ASP	-1	-0.818	-0.892	34.495	-8.975	-8.975	0.000	0.000	0.000	0.000
197	A	272	THR	0	0.034	-0.017	33.645	0.004	0.004	0.000	0.000	0.000	0.000
198	A	273	ALA	0	-0.006	0.019	30.256	-0.198	-0.198	0.000	0.000	0.000	0.000
199	A	274	LYS	1	0.774	0.869	31.107	8.190	8.190	0.000	0.000	0.000	0.000
200	A	275	TYR	0	0.070	0.042	33.264	0.017	0.017	0.000	0.000	0.000	0.000
201	A	276	ALA	0	0.010	0.006	29.719	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	277	LEU	0	-0.036	-0.004	27.466	-0.238	-0.238	0.000	0.000	0.000	0.000
203	A	278	GLU	-1	-0.869	-0.932	30.171	-8.556	-8.556	0.000	0.000	0.000	0.000
204	A	279	ASN	0	-0.093	-0.051	33.269	0.234	0.234	0.000	0.000	0.000	0.000
205	A	280	LYS	1	0.878	0.941	28.698	9.410	9.410	0.000	0.000	0.000	0.000
206	A	281	LEU	0	0.044	0.041	28.345	-0.317	-0.317	0.000	0.000	0.000	0.000
207	A	282	VAL	0	0.007	0.015	24.455	-0.415	-0.415	0.000	0.000	0.000	0.000
208	A	283	ASP	-1	-0.783	-0.858	22.276	-12.745	-12.745	0.000	0.000	0.000	0.000
209	A	284	ALA	0	-0.030	-0.026	22.402	0.030	0.030	0.000	0.000	0.000	0.000
210	A	285	LEU	0	-0.025	-0.005	24.256	-0.144	-0.144	0.000	0.000	0.000	0.000
211	A	286	ALA	0	-0.045	-0.020	22.092	-0.134	-0.134	0.000	0.000	0.000	0.000
212	A	287	SER	0	0.045	0.015	24.028	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	288	SER	0	0.037	-0.012	20.817	-0.722	-0.722	0.000	0.000	0.000	0.000
214	A	289	ALA	0	-0.020	-0.010	19.414	-0.751	-0.751	0.000	0.000	0.000	0.000
215	A	290	GLU	-1	-0.905	-0.948	19.801	-12.558	-12.558	0.000	0.000	0.000	0.000
216	A	291	ILE	0	0.023	0.008	16.793	-0.829	-0.829	0.000	0.000	0.000	0.000
217	A	292	GLU	-1	-0.868	-0.915	15.168	-17.303	-17.303	0.000	0.000	0.000	0.000
218	A	293	LYS	1	0.864	0.925	14.205	14.247	14.247	0.000	0.000	0.000	0.000
219	A	294	ALA	0	-0.025	0.007	15.221	-0.593	-0.593	0.000	0.000	0.000	0.000
220	A	295	LEU	0	0.042	0.016	11.650	-1.367	-1.367	0.000	0.000	0.000	0.000
221	A	296	THR	0	-0.060	-0.061	9.982	-2.195	-2.195	0.000	0.000	0.000	0.000
222	A	297	LYS	1	0.855	0.943	9.969	16.753	16.753	0.000	0.000	0.000	0.000
223	A	298	GLU	-1	-0.825	-0.871	9.067	-25.805	-25.805	0.000	0.000	0.000	0.000
224	A	299	PHE	0	-0.035	-0.014	5.889	-3.148	-3.148	0.000	0.000	0.000	0.000
225	A	300	GLY	0	-0.001	0.012	4.973	-4.776	-4.752	-0.001	-0.001	-0.022	0.000
226	A	301	TRP	0	0.027	0.001	7.263	1.537	1.537	0.000	0.000	0.000	0.000
227	A	302	SER	0	-0.058	-0.072	7.815	-2.620	-2.620	0.000	0.000	0.000	0.000
228	A	303	LYS	1	0.924	0.953	9.431	20.468	20.468	0.000	0.000	0.000	0.000
229	A	304	THR	0	-0.010	-0.005	10.059	1.480	1.480	0.000	0.000	0.000	0.000
230	A	305	ASP	-1	-0.776	-0.861	8.758	-22.486	-22.486	0.000	0.000	0.000	0.000
231	A	306	LYS	1	0.822	0.924	11.926	17.194	17.194	0.000	0.000	0.000	0.000
232	A	307	ASN	0	0.068	0.029	11.956	0.566	0.566	0.000	0.000	0.000	0.000
233	A	308	TYR	0	0.041	0.008	9.113	-1.467	-1.467	0.000	0.000	0.000	0.000
234	A	309	ARG	1	0.836	0.937	3.914	35.030	35.427	0.001	-0.075	-0.322	0.000
235	A	310	ALA	0	0.014	0.006	6.709	-1.986	-1.986	0.000	0.000	0.000	0.000
236	A	311	ILE	0	-0.023	0.004	6.790	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	312	SER	0	0.031	0.001	8.973	0.110	0.110	0.000	0.000	0.000	0.000
238	A	313	TYR	0	0.013	-0.013	12.139	-0.415	-0.415	0.000	0.000	0.000	0.000
239	A	314	TYR	0	-0.061	-0.044	14.005	0.373	0.373	0.000	0.000	0.000	0.000
240	A	315	ASP	-1	-0.908	-0.943	11.981	-17.211	-17.211	0.000	0.000	0.000	0.000
241	A	316	TYR	0	-0.126	-0.105	7.300	-0.141	-0.141	0.000	0.000	0.000	0.000
242	A	317	ALA	0	0.015	0.005	11.179	0.754	0.754	0.000	0.000	0.000	0.000
243	A	318	LEU	0	0.000	0.018	12.844	-1.040	-1.040	0.000	0.000	0.000	0.000
244	A	319	LYS	1	0.896	0.938	12.745	19.620	19.620	0.000	0.000	0.000	0.000
245	A	320	THR	0	0.026	0.013	16.205	0.231	0.231	0.000	0.000	0.000	0.000
246	A	321	PRO	0	-0.015	-0.012	20.032	-0.233	-0.233	0.000	0.000	0.000	0.000
247	A	322	ALA	0	0.001	0.005	21.656	0.253	0.253	0.000	0.000	0.000	0.000
248	A	323	ASP	-1	-0.874	-0.945	24.255	-10.383	-10.383	0.000	0.000	0.000	0.000
249	A	324	THR	0	-0.093	-0.042	27.031	0.107	0.107	0.000	0.000	0.000	0.000
250	A	325	GLY	0	-0.023	-0.006	29.167	0.176	0.176	0.000	0.000	0.000	0.000
251	A	326	ASP	-1	-0.881	-0.936	32.582	-8.138	-8.138	0.000	0.000	0.000	0.000
252	A	327	SER	0	-0.009	-0.004	31.870	-0.226	-0.226	0.000	0.000	0.000	0.000
253	A	328	ILE	0	-0.026	-0.017	31.755	0.281	0.281	0.000	0.000	0.000	0.000
254	A	329	GLY	0	0.026	0.026	31.938	-0.243	-0.243	0.000	0.000	0.000	0.000
255	A	330	VAL	0	-0.044	-0.023	29.757	0.082	0.082	0.000	0.000	0.000	0.000
256	A	331	VAL	0	0.005	0.000	32.865	0.016	0.016	0.000	0.000	0.000	0.000
257	A	332	PHE	0	0.025	0.006	28.832	0.028	0.028	0.000	0.000	0.000	0.000
258	A	333	ALA	0	-0.017	-0.013	34.670	0.173	0.173	0.000	0.000	0.000	0.000
259	A	334	ASN	0	0.018	-0.001	32.862	0.049	0.049	0.000	0.000	0.000	0.000
260	A	335	GLY	0	0.081	0.050	35.849	0.057	0.057	0.000	0.000	0.000	0.000
261	A	336	ALA	0	-0.026	-0.007	38.473	0.084	0.084	0.000	0.000	0.000	0.000
262	A	337	ILE	0	-0.020	-0.011	42.068	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	338	MET	0	0.011	0.000	44.293	0.231	0.231	0.000	0.000	0.000	0.000
264	A	339	ASP	-1	-0.790	-0.868	46.336	-6.048	-6.048	0.000	0.000	0.000	0.000
265	A	340	GLY	0	0.002	0.021	47.496	0.059	0.059	0.000	0.000	0.000	0.000
266	A	341	GLU	-1	-0.933	-0.972	43.390	-6.770	-6.770	0.000	0.000	0.000	0.000
267	A	342	GLU	-1	-0.905	-0.953	36.319	-8.061	-8.061	0.000	0.000	0.000	0.000
268	A	343	THR	0	0.032	0.031	40.826	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	344	GLN	0	-0.075	-0.051	39.744	0.029	0.029	0.000	0.000	0.000	0.000
270	A	345	GLY	0	0.056	0.028	37.111	-0.208	-0.208	0.000	0.000	0.000	0.000
271	A	346	ASN	0	-0.081	-0.038	38.005	0.008	0.008	0.000	0.000	0.000	0.000
272	A	347	VAL	0	0.046	0.031	38.635	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	348	GLY	0	0.067	0.038	40.655	0.180	0.180	0.000	0.000	0.000	0.000
274	A	349	GLY	0	0.008	0.000	42.893	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	350	ASP	-1	-0.841	-0.923	44.838	-6.299	-6.299	0.000	0.000	0.000	0.000
276	A	351	THR	0	0.043	0.019	39.703	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	352	THR	0	-0.036	-0.019	39.565	-0.220	-0.220	0.000	0.000	0.000	0.000
278	A	353	ALA	0	0.015	0.005	41.211	-0.090	-0.090	0.000	0.000	0.000	0.000
279	A	354	ALA	0	-0.016	-0.010	42.652	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	355	GLN	0	-0.008	-0.016	36.343	-0.243	-0.243	0.000	0.000	0.000	0.000
281	A	356	ILE	0	-0.014	-0.001	39.157	-0.112	-0.112	0.000	0.000	0.000	0.000
282	A	357	ARG	1	0.914	0.962	40.921	6.368	6.368	0.000	0.000	0.000	0.000
283	A	358	ASP	-1	-0.873	-0.906	38.593	-7.636	-7.636	0.000	0.000	0.000	0.000
284	A	359	ALA	0	0.063	0.046	37.642	0.001	0.001	0.000	0.000	0.000	0.000
285	A	360	ARG	1	0.782	0.871	39.091	6.501	6.501	0.000	0.000	0.000	0.000
286	A	361	LEU	0	-0.092	-0.054	42.250	0.153	0.153	0.000	0.000	0.000	0.000
287	A	362	ASP	-1	-0.777	-0.880	36.839	-8.032	-8.032	0.000	0.000	0.000	0.000
288	A	363	PRO	0	-0.037	-0.024	40.212	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	364	LYS	1	0.925	0.971	34.396	8.512	8.512	0.000	0.000	0.000	0.000
290	A	365	VAL	0	0.027	0.038	35.164	-0.162	-0.162	0.000	0.000	0.000	0.000
291	A	366	LYS	1	0.739	0.856	36.469	8.379	8.379	0.000	0.000	0.000	0.000
292	A	367	ALA	0	0.017	0.009	36.336	0.197	0.197	0.000	0.000	0.000	0.000
293	A	368	ILE	0	-0.010	-0.011	36.370	-0.153	-0.153	0.000	0.000	0.000	0.000
294	A	369	VAL	0	-0.005	-0.003	32.473	0.129	0.129	0.000	0.000	0.000	0.000
295	A	370	LEU	0	0.003	0.002	34.755	-0.081	-0.081	0.000	0.000	0.000	0.000
296	A	371	ARG	1	0.829	0.892	30.231	9.539	9.539	0.000	0.000	0.000	0.000
297	A	372	VAL	0	-0.066	-0.036	34.334	0.123	0.123	0.000	0.000	0.000	0.000
298	A	373	ASN	0	-0.010	-0.005	32.344	0.131	0.131	0.000	0.000	0.000	0.000
299	A	374	SER	0	0.030	-0.003	36.028	0.113	0.113	0.000	0.000	0.000	0.000
300	A	375	PRO	0	0.001	-0.008	39.576	0.052	0.052	0.000	0.000	0.000	0.000
301	A	376	GLY	0	-0.035	-0.015	42.642	0.196	0.196	0.000	0.000	0.000	0.000
302	A	377	GLY	0	0.007	-0.008	44.487	-0.098	-0.098	0.000	0.000	0.000	0.000
303	A	378	SER	0	-0.034	-0.030	47.107	0.133	0.133	0.000	0.000	0.000	0.000
304	A	379	VAL	0	0.028	0.020	49.195	-0.091	-0.091	0.000	0.000	0.000	0.000
305	A	380	THR	0	-0.028	-0.037	51.478	0.002	0.002	0.000	0.000	0.000	0.000
306	A	381	ALA	0	0.036	0.024	47.150	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	382	SER	0	-0.017	-0.025	46.901	-0.155	-0.155	0.000	0.000	0.000	0.000
308	A	383	GLU	-1	-0.760	-0.838	47.934	-5.889	-5.889	0.000	0.000	0.000	0.000
309	A	384	VAL	0	-0.006	0.003	47.647	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	385	ILE	0	-0.003	0.005	42.869	-0.068	-0.068	0.000	0.000	0.000	0.000
311	A	386	ARG	1	0.844	0.900	45.665	5.995	5.995	0.000	0.000	0.000	0.000
312	A	387	ALA	0	-0.013	-0.005	47.263	0.000	0.000	0.000	0.000	0.000	0.000
313	A	388	GLU	-1	-0.738	-0.854	44.910	-6.484	-6.484	0.000	0.000	0.000	0.000
314	A	389	LEU	0	0.007	0.012	40.972	-0.077	-0.077	0.000	0.000	0.000	0.000
315	A	390	ALA	0	-0.029	-0.018	44.799	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	391	ALA	0	-0.013	-0.005	47.830	0.048	0.048	0.000	0.000	0.000	0.000
317	A	392	ALA	0	-0.006	-0.013	43.041	0.014	0.014	0.000	0.000	0.000	0.000
318	A	393	ARG	1	0.904	0.950	45.193	6.592	6.592	0.000	0.000	0.000	0.000
319	A	394	ALA	0	-0.056	-0.025	46.243	0.044	0.044	0.000	0.000	0.000	0.000
320	A	395	ALA	0	-0.058	-0.025	46.435	0.091	0.091	0.000	0.000	0.000	0.000
321	A	396	GLY	0	-0.024	-0.006	46.514	-0.047	-0.047	0.000	0.000	0.000	0.000
322	A	397	LYS	1	0.782	0.894	40.273	7.356	7.356	0.000	0.000	0.000	0.000
323	A	398	PRO	0	-0.043	-0.021	39.512	0.076	0.076	0.000	0.000	0.000	0.000
324	A	399	VAL	0	0.010	0.015	39.824	-0.167	-0.167	0.000	0.000	0.000	0.000
325	A	400	VAL	0	-0.039	-0.022	36.434	0.124	0.124	0.000	0.000	0.000	0.000
326	A	401	VAL	0	0.001	0.004	37.492	-0.092	-0.092	0.000	0.000	0.000	0.000
327	A	402	SER	0	-0.040	-0.029	32.620	-0.113	-0.113	0.000	0.000	0.000	0.000
328	A	403	MET	0	-0.009	-0.003	35.036	0.009	0.009	0.000	0.000	0.000	0.000
329	A	404	GLY	0	0.000	-0.004	32.643	-0.097	-0.097	0.000	0.000	0.000	0.000
330	A	405	GLY	0	0.048	0.039	33.374	-0.105	-0.105	0.000	0.000	0.000	0.000
331	A	406	MET	0	-0.052	-0.029	34.959	0.227	0.227	0.000	0.000	0.000	0.000
332	A	407	ALA	0	0.067	0.028	38.212	-0.095	-0.095	0.000	0.000	0.000	0.000
333	A	408	ALA	0	0.024	0.036	40.725	0.137	0.137	0.000	0.000	0.000	0.000
334	A	409	SER	0	0.030	0.008	44.166	0.055	0.055	0.000	0.000	0.000	0.000
335	A	410	GLY	0	-0.001	0.003	46.642	0.019	0.019	0.000	0.000	0.000	0.000
336	A	411	GLY	0	0.078	0.030	42.527	-0.035	-0.035	0.000	0.000	0.000	0.000
337	A	412	TYR	0	-0.010	-0.015	42.813	-0.052	-0.052	0.000	0.000	0.000	0.000
338	A	413	TRP	0	-0.054	-0.034	45.098	0.047	0.047	0.000	0.000	0.000	0.000
339	A	414	ILE	0	-0.005	-0.018	41.075	0.057	0.057	0.000	0.000	0.000	0.000
340	A	415	SER	0	0.004	-0.006	41.667	-0.129	-0.129	0.000	0.000	0.000	0.000
341	A	416	THR	0	-0.054	-0.036	43.274	0.003	0.003	0.000	0.000	0.000	0.000
342	A	417	PRO	0	-0.028	-0.013	45.325	0.056	0.056	0.000	0.000	0.000	0.000
343	A	418	ALA	0	0.010	0.025	41.731	0.020	0.020	0.000	0.000	0.000	0.000
344	A	419	ASN	0	-0.040	-0.028	42.327	0.123	0.123	0.000	0.000	0.000	0.000
345	A	420	TYR	0	0.019	-0.007	37.940	0.083	0.083	0.000	0.000	0.000	0.000
346	A	421	ILE	0	0.021	0.011	39.803	-0.131	-0.131	0.000	0.000	0.000	0.000
347	A	422	VAL	0	-0.022	0.002	34.797	0.064	0.064	0.000	0.000	0.000	0.000
348	A	423	ALA	0	0.035	0.018	36.229	-0.038	-0.038	0.000	0.000	0.000	0.000
349	A	424	ASN	0	0.058	0.037	31.303	0.169	0.169	0.000	0.000	0.000	0.000
350	A	425	PRO	0	0.007	-0.010	33.994	0.219	0.219	0.000	0.000	0.000	0.000
351	A	426	SER	0	0.004	-0.003	34.119	0.248	0.248	0.000	0.000	0.000	0.000
352	A	427	THR	0	-0.030	-0.028	35.699	-0.083	-0.083	0.000	0.000	0.000	0.000
353	A	428	LEU	0	0.005	0.017	37.282	0.163	0.163	0.000	0.000	0.000	0.000
354	A	429	THR	0	-0.005	-0.032	40.729	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	430	GLY	0	0.026	0.023	43.071	0.107	0.107	0.000	0.000	0.000	0.000
356	A	431	SER	0	-0.022	-0.024	46.816	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	432	ILE	0	-0.027	-0.001	49.203	0.043	0.043	0.000	0.000	0.000	0.000
358	A	433	GLY	0	0.038	0.008	51.420	0.099	0.099	0.000	0.000	0.000	0.000
359	A	434	ILE	0	-0.055	-0.023	53.092	-0.122	-0.122	0.000	0.000	0.000	0.000
360	A	435	PHE	0	0.007	-0.018	51.794	0.064	0.064	0.000	0.000	0.000	0.000
361	A	436	GLY	0	0.033	0.026	56.484	-0.065	-0.065	0.000	0.000	0.000	0.000
362	A	437	VAL	0	-0.038	-0.018	57.454	0.054	0.054	0.000	0.000	0.000	0.000
363	A	438	ILE	0	0.000	0.001	59.451	-0.043	-0.043	0.000	0.000	0.000	0.000
364	A	439	THR	0	-0.002	0.008	60.681	0.035	0.035	0.000	0.000	0.000	0.000
365	A	440	THR	0	-0.069	-0.058	62.983	-0.040	-0.040	0.000	0.000	0.000	0.000
366	A	441	VAL	0	0.019	-0.009	64.236	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	442	GLU	-1	-0.754	-0.833	67.400	-4.431	-4.431	0.000	0.000	0.000	0.000
368	A	443	ASN	0	0.008	-0.009	70.547	0.104	0.104	0.000	0.000	0.000	0.000
369	A	444	SER	0	-0.038	-0.033	67.625	0.024	0.024	0.000	0.000	0.000	0.000
370	A	445	LEU	0	-0.037	-0.011	68.086	0.011	0.011	0.000	0.000	0.000	0.000
371	A	446	ASP	-1	-0.816	-0.885	71.232	-4.017	-4.017	0.000	0.000	0.000	0.000
372	A	447	SER	0	-0.089	-0.054	71.821	0.026	0.026	0.000	0.000	0.000	0.000
373	A	448	ILE	0	-0.079	-0.038	69.290	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	449	GLY	0	-0.028	-0.005	73.523	0.010	0.010	0.000	0.000	0.000	0.000
375	A	450	VAL	0	-0.063	-0.026	71.312	0.016	0.016	0.000	0.000	0.000	0.000
376	A	451	HIS	0	-0.025	-0.034	74.178	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	452	THR	0	-0.049	-0.042	71.317	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	453	ASP	-1	-0.862	-0.934	74.758	-3.915	-3.915	0.000	0.000	0.000	0.000
379	A	454	GLY	0	-0.021	-0.004	76.615	-0.034	-0.034	0.000	0.000	0.000	0.000
380	A	455	VAL	0	-0.022	0.000	77.759	0.043	0.043	0.000	0.000	0.000	0.000
381	A	456	SER	0	0.011	0.005	75.532	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	457	THR	0	-0.004	-0.009	76.361	0.037	0.037	0.000	0.000	0.000	0.000
383	A	458	SER	0	0.028	0.003	75.146	0.025	0.025	0.000	0.000	0.000	0.000
384	A	459	PRO	0	0.059	0.044	75.046	-0.039	-0.039	0.000	0.000	0.000	0.000
385	A	460	LEU	0	-0.023	-0.026	71.079	-0.051	-0.051	0.000	0.000	0.000	0.000
386	A	461	ALA	0	-0.029	-0.010	70.174	-0.065	-0.065	0.000	0.000	0.000	0.000
387	A	462	ASP	-1	-0.879	-0.895	71.246	-4.214	-4.214	0.000	0.000	0.000	0.000
388	A	463	VAL	0	-0.019	-0.011	66.116	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	464	SER	0	0.029	0.007	66.213	-0.087	-0.087	0.000	0.000	0.000	0.000
390	A	465	ILE	0	0.040	0.020	61.426	0.030	0.030	0.000	0.000	0.000	0.000
391	A	466	THR	0	-0.016	-0.014	65.337	0.013	0.013	0.000	0.000	0.000	0.000
392	A	467	ARG	1	0.776	0.859	68.543	4.217	4.217	0.000	0.000	0.000	0.000
393	A	468	ALA	0	0.038	0.029	69.643	-0.058	-0.058	0.000	0.000	0.000	0.000
394	A	469	LEU	0	-0.002	0.001	66.227	0.029	0.029	0.000	0.000	0.000	0.000
395	A	470	PRO	0	0.051	0.041	69.980	0.023	0.023	0.000	0.000	0.000	0.000
396	A	471	PRO	0	0.026	0.014	71.715	-0.061	-0.061	0.000	0.000	0.000	0.000
397	A	472	GLU	-1	-0.842	-0.949	72.685	-4.157	-4.157	0.000	0.000	0.000	0.000
398	A	473	ALA	0	0.014	0.006	68.713	-0.048	-0.048	0.000	0.000	0.000	0.000
399	A	474	GLN	0	-0.043	-0.032	68.046	-0.076	-0.076	0.000	0.000	0.000	0.000
400	A	475	LEU	0	-0.025	-0.007	68.106	-0.060	-0.060	0.000	0.000	0.000	0.000
401	A	476	MET	0	-0.017	-0.009	68.006	-0.032	-0.032	0.000	0.000	0.000	0.000
402	A	477	MET	0	-0.030	-0.005	64.077	-0.076	-0.076	0.000	0.000	0.000	0.000
403	A	478	GLN	0	0.017	-0.012	63.834	-0.124	-0.124	0.000	0.000	0.000	0.000
404	A	479	LEU	0	0.010	0.014	64.659	-0.060	-0.060	0.000	0.000	0.000	0.000
405	A	480	SER	0	-0.011	-0.012	61.368	-0.047	-0.047	0.000	0.000	0.000	0.000
406	A	481	ILE	0	-0.042	-0.012	59.233	-0.101	-0.101	0.000	0.000	0.000	0.000
407	A	482	GLU	-1	-0.860	-0.914	60.437	-4.780	-4.780	0.000	0.000	0.000	0.000
408	A	483	ASN	0	-0.035	-0.023	62.036	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	484	GLY	0	0.028	0.014	58.634	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	485	TYR	0	-0.042	-0.051	56.582	-0.146	-0.146	0.000	0.000	0.000	0.000
411	A	486	LYS	1	0.935	0.969	57.827	4.813	4.813	0.000	0.000	0.000	0.000
412	A	487	ARG	1	0.836	0.919	54.836	5.525	5.525	0.000	0.000	0.000	0.000
413	A	488	PHE	0	0.002	0.007	49.510	-0.080	-0.080	0.000	0.000	0.000	0.000
414	A	489	ILE	0	0.008	-0.009	54.036	-0.088	-0.088	0.000	0.000	0.000	0.000
415	A	490	THR	0	-0.051	-0.034	55.869	0.008	0.008	0.000	0.000	0.000	0.000
416	A	491	LEU	0	-0.018	-0.001	52.110	-0.034	-0.034	0.000	0.000	0.000	0.000
417	A	492	VAL	0	0.003	0.000	50.112	-0.097	-0.097	0.000	0.000	0.000	0.000
418	A	493	ALA	0	-0.037	-0.018	52.105	-0.060	-0.060	0.000	0.000	0.000	0.000
419	A	494	ASP	-1	-0.901	-0.957	54.284	-5.536	-5.536	0.000	0.000	0.000	0.000
420	A	495	ALA	0	-0.052	-0.025	49.158	-0.036	-0.036	0.000	0.000	0.000	0.000
421	A	496	ARG	1	0.735	0.836	44.942	6.592	6.592	0.000	0.000	0.000	0.000
422	A	497	HIS	0	-0.028	0.001	49.313	0.107	0.107	0.000	0.000	0.000	0.000
423	A	498	SER	0	0.018	0.016	53.752	0.091	0.091	0.000	0.000	0.000	0.000
424	A	499	THR	0	0.026	-0.002	55.954	0.059	0.059	0.000	0.000	0.000	0.000
425	A	500	PRO	0	0.074	0.018	58.327	-0.045	-0.045	0.000	0.000	0.000	0.000
426	A	501	GLU	-1	-0.924	-0.957	59.110	-4.916	-4.916	0.000	0.000	0.000	0.000
427	A	502	GLN	0	-0.044	-0.021	57.372	-0.045	-0.045	0.000	0.000	0.000	0.000
428	A	503	ILE	0	0.039	0.026	52.902	-0.079	-0.079	0.000	0.000	0.000	0.000
429	A	504	ASP	-1	-0.790	-0.868	55.256	-5.335	-5.335	0.000	0.000	0.000	0.000
430	A	505	LYS	1	0.849	0.916	56.948	5.247	5.247	0.000	0.000	0.000	0.000
431	A	506	ILE	0	-0.034	-0.001	50.989	-0.043	-0.043	0.000	0.000	0.000	0.000
432	A	507	ALA	0	0.006	0.022	51.851	-0.139	-0.139	0.000	0.000	0.000	0.000
433	A	508	GLN	0	0.021	-0.008	53.670	-0.056	-0.056	0.000	0.000	0.000	0.000
434	A	509	GLY	0	-0.001	-0.025	52.695	0.032	0.032	0.000	0.000	0.000	0.000
435	A	510	HIS	0	-0.037	-0.005	49.694	-0.164	-0.164	0.000	0.000	0.000	0.000
436	A	511	VAL	0	-0.022	0.005	45.026	-0.047	-0.047	0.000	0.000	0.000	0.000
437	A	512	TRP	0	-0.009	-0.013	45.507	0.033	0.033	0.000	0.000	0.000	0.000
438	A	513	THR	0	0.062	0.015	40.654	-0.088	-0.088	0.000	0.000	0.000	0.000
439	A	514	GLY	0	0.025	0.014	39.036	0.114	0.114	0.000	0.000	0.000	0.000
440	A	515	GLN	0	-0.018	-0.008	39.909	-0.104	-0.104	0.000	0.000	0.000	0.000
441	A	516	ASP	-1	-0.797	-0.891	41.431	-6.557	-6.557	0.000	0.000	0.000	0.000
442	A	517	ALA	0	-0.026	-0.009	42.763	0.126	0.126	0.000	0.000	0.000	0.000
443	A	518	LYS	1	0.842	0.920	41.388	7.271	7.271	0.000	0.000	0.000	0.000
444	A	519	ALA	0	-0.040	-0.023	43.659	0.096	0.096	0.000	0.000	0.000	0.000
445	A	520	ASN	0	0.008	-0.004	46.437	0.067	0.067	0.000	0.000	0.000	0.000
446	A	521	GLY	0	0.017	0.020	47.274	0.123	0.123	0.000	0.000	0.000	0.000
447	A	522	LEU	0	-0.011	0.010	46.393	-0.008	-0.008	0.000	0.000	0.000	0.000
448	A	523	VAL	0	0.016	0.017	40.201	-0.084	-0.084	0.000	0.000	0.000	0.000
449	A	524	ASP	-1	-0.779	-0.846	41.427	-6.990	-6.990	0.000	0.000	0.000	0.000
450	A	525	SER	0	-0.038	-0.013	36.851	0.053	0.053	0.000	0.000	0.000	0.000
451	A	526	LEU	0	0.021	0.011	36.177	0.002	0.002	0.000	0.000	0.000	0.000
452	A	527	GLY	0	-0.005	-0.009	32.437	-0.086	-0.086	0.000	0.000	0.000	0.000
453	A	528	ASP	-1	-0.776	-0.887	28.227	-10.696	-10.696	0.000	0.000	0.000	0.000
454	A	529	PHE	0	0.003	0.010	26.927	0.398	0.398	0.000	0.000	0.000	0.000
455	A	530	ASP	-1	-0.734	-0.801	25.469	-11.854	-11.854	0.000	0.000	0.000	0.000
456	A	531	ASP	-1	-0.831	-0.920	28.236	-9.870	-9.870	0.000	0.000	0.000	0.000
457	A	532	ALA	0	0.002	0.006	31.750	0.272	0.272	0.000	0.000	0.000	0.000
458	A	533	VAL	0	0.027	0.014	28.254	0.211	0.211	0.000	0.000	0.000	0.000
459	A	534	ALA	0	-0.033	-0.012	30.596	0.104	0.104	0.000	0.000	0.000	0.000
460	A	535	LYS	1	0.808	0.886	32.036	8.338	8.338	0.000	0.000	0.000	0.000
461	A	536	ALA	0	0.006	-0.004	34.011	0.235	0.235	0.000	0.000	0.000	0.000
462	A	537	ALA	0	-0.005	-0.003	32.500	0.135	0.135	0.000	0.000	0.000	0.000
463	A	538	GLU	-1	-0.894	-0.918	34.624	-8.065	-8.065	0.000	0.000	0.000	0.000
464	A	539	LEU	0	-0.054	-0.026	36.964	0.224	0.224	0.000	0.000	0.000	0.000
465	A	540	ALA	0	0.028	0.010	37.468	0.192	0.192	0.000	0.000	0.000	0.000
466	A	541	LYS	1	0.916	0.956	36.835	8.011	8.011	0.000	0.000	0.000	0.000
467	A	542	VAL	0	0.040	0.025	32.115	-0.157	-0.157	0.000	0.000	0.000	0.000
468	A	543	LYS	1	0.828	0.900	27.180	10.294	10.294	0.000	0.000	0.000	0.000
469	A	544	GLN	0	0.045	0.043	28.732	0.185	0.185	0.000	0.000	0.000	0.000
470	A	545	TRP	0	0.022	0.010	26.961	-0.419	-0.419	0.000	0.000	0.000	0.000
471	A	546	HIS	0	0.006	-0.001	26.155	0.166	0.166	0.000	0.000	0.000	0.000
472	A	547	LEU	0	-0.002	0.004	28.500	-0.153	-0.153	0.000	0.000	0.000	0.000
473	A	548	GLU	-1	-0.838	-0.930	27.687	-10.145	-10.145	0.000	0.000	0.000	0.000
474	A	549	TYR	0	-0.092	-0.061	30.651	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ARG)