FMO DATABASE

FMODB ID: VR7G1

Calculation Name: 4HM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

Base Structure: X-ray

Registration Date: 2023-06-20

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	514
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9812570.339521
FMO2-HF: Nuclear repulsion	9601612.912368
FMO2-HF: Total energy	-210957.427153
FMO2-MP2: Total energy	-211561.981348

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:50:GLU)

Summations of interaction energy for fragment #1(A:50: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.
226.707	225.931	11.659	-4.974	-5.91	0.05

Interaction energy analysis for fragmet #1(A:50:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.995 / q_NPA : -1.028

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	52	ALA	0	-0.064	-0.006	1.864	-22.868	-23.809	11.637	-5.190	-5.507	0.048
4	A	53	ASP	-1	-0.878	-0.955	3.587	28.574	28.739	0.022	0.216	-0.403	0.002
5	A	54	ASP	-1	-0.948	-0.980	6.169	22.506	22.506	0.000	0.000	0.000	0.000
6	A	55	ASP	-1	-0.970	-1.010	7.168	36.741	36.741	0.000	0.000	0.000	0.000
7	A	56	LYS	1	0.978	1.007	7.641	-39.025	-39.025	0.000	0.000	0.000	0.000
8	A	57	LYS	1	0.931	0.968	10.612	-26.413	-26.413	0.000	0.000	0.000	0.000
9	A	58	ARG	1	0.886	0.944	10.207	-28.508	-28.508	0.000	0.000	0.000	0.000
10	A	59	LEU	0	0.051	0.040	13.110	-0.976	-0.976	0.000	0.000	0.000	0.000
11	A	60	LEU	0	0.030	0.004	14.830	-1.089	-1.089	0.000	0.000	0.000	0.000
12	A	61	GLN	0	-0.065	-0.021	16.663	-0.382	-0.382	0.000	0.000	0.000	0.000
13	A	62	ILE	0	-0.033	-0.026	16.515	-0.717	-0.717	0.000	0.000	0.000	0.000
14	A	63	ILE	0	-0.003	-0.014	18.246	-0.476	-0.476	0.000	0.000	0.000	0.000
15	A	64	ASP	-1	-0.918	-0.937	21.091	14.022	14.022	0.000	0.000	0.000	0.000
16	A	65	ARG	1	0.803	0.916	21.464	-13.966	-13.966	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.938	-0.969	24.237	11.192	11.192	0.000	0.000	0.000	0.000
18	A	67	GLY	0	0.019	0.000	27.856	0.274	0.274	0.000	0.000	0.000	0.000
19	A	68	GLU	-1	-1.075	-1.032	30.580	10.197	10.197	0.000	0.000	0.000	0.000
20	A	69	GLU	-1	-0.967	-0.980	33.413	8.036	8.036	0.000	0.000	0.000	0.000
21	A	70	GLU	-1	-1.016	-1.026	36.943	8.097	8.097	0.000	0.000	0.000	0.000
22	A	71	GLU	-1	-0.908	-0.926	40.197	7.161	7.161	0.000	0.000	0.000	0.000
23	A	72	GLU	-1	-1.003	-1.015	37.976	8.644	8.644	0.000	0.000	0.000	0.000
24	A	73	GLU	-1	-0.880	-0.965	40.057	7.323	7.323	0.000	0.000	0.000	0.000
25	A	74	GLU	-1	-1.012	-0.986	42.574	6.964	6.964	0.000	0.000	0.000	0.000
26	A	75	GLU	-1	-0.994	-1.001	44.736	6.187	6.187	0.000	0.000	0.000	0.000
27	A	76	PRO	0	-0.046	-0.017	46.248	0.105	0.105	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.008	0.007	42.647	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.768	-0.874	45.807	6.826	6.826	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.894	-0.977	45.805	6.860	6.860	0.000	0.000	0.000	0.000
31	A	80	SER	0	-0.152	-0.094	44.449	0.159	0.159	0.000	0.000	0.000	0.000
32	A	81	SER	0	0.023	0.004	41.907	0.262	0.262	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.090	0.050	40.636	0.275	0.275	0.000	0.000	0.000	0.000
34	A	83	LYS	1	0.874	0.946	40.387	-6.811	-6.811	0.000	0.000	0.000	0.000
35	A	84	LYS	1	0.903	0.954	36.286	-8.406	-8.406	0.000	0.000	0.000	0.000
36	A	85	MET	0	0.044	0.035	36.436	0.380	0.380	0.000	0.000	0.000	0.000
37	A	86	ILE	0	0.084	0.037	35.647	0.315	0.315	0.000	0.000	0.000	0.000
38	A	87	LEU	0	-0.045	-0.017	34.504	0.290	0.290	0.000	0.000	0.000	0.000
39	A	88	THR	0	-0.072	-0.040	30.906	0.433	0.433	0.000	0.000	0.000	0.000
40	A	89	PHE	0	0.076	0.043	30.997	0.465	0.465	0.000	0.000	0.000	0.000
41	A	90	GLU	-1	-0.837	-0.909	31.361	9.532	9.532	0.000	0.000	0.000	0.000
42	A	91	LYS	1	0.820	0.914	28.382	-9.782	-9.782	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.927	0.952	26.744	-10.578	-10.578	0.000	0.000	0.000	0.000
44	A	93	SER	0	0.048	0.037	26.355	0.618	0.618	0.000	0.000	0.000	0.000
45	A	94	TYR	0	-0.016	-0.002	27.156	0.215	0.215	0.000	0.000	0.000	0.000
46	A	95	LYS	1	0.929	0.964	19.707	-14.801	-14.801	0.000	0.000	0.000	0.000
47	A	96	ASN	0	0.024	0.014	22.165	0.340	0.340	0.000	0.000	0.000	0.000
48	A	97	GLN	0	0.041	0.029	22.547	0.487	0.487	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.949	-0.976	21.338	14.420	14.420	0.000	0.000	0.000	0.000
50	A	99	LEU	0	-0.085	-0.065	17.238	0.780	0.780	0.000	0.000	0.000	0.000
51	A	100	ARG	1	0.919	0.955	18.159	-13.002	-13.002	0.000	0.000	0.000	0.000
52	A	101	ILE	0	-0.032	0.001	20.189	0.102	0.102	0.000	0.000	0.000	0.000
53	A	102	LYS	1	0.837	0.926	15.956	-16.727	-16.727	0.000	0.000	0.000	0.000
54	A	103	PHE	0	-0.069	-0.055	12.425	1.478	1.478	0.000	0.000	0.000	0.000
55	A	104	PRO	0	0.054	0.038	15.629	0.262	0.262	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.916	-0.954	14.446	17.902	17.902	0.000	0.000	0.000	0.000
57	A	106	ASN	0	-0.126	-0.063	9.618	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	107	PRO	0	0.098	0.034	12.936	0.025	0.025	0.000	0.000	0.000	0.000
59	A	108	GLU	-1	-0.886	-0.960	10.119	27.637	27.637	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.848	0.932	9.630	-28.313	-28.313	0.000	0.000	0.000	0.000
61	A	110	PHE	0	-0.007	-0.003	13.473	-0.750	-0.750	0.000	0.000	0.000	0.000
62	A	111	MET	0	0.035	0.035	16.241	-1.123	-1.123	0.000	0.000	0.000	0.000
63	A	112	GLU	-1	-0.914	-0.959	17.323	16.292	16.292	0.000	0.000	0.000	0.000
64	A	113	SER	0	-0.061	-0.030	19.466	-0.636	-0.636	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.764	-0.873	21.138	13.390	13.390	0.000	0.000	0.000	0.000
66	A	115	LEU	0	0.011	0.010	21.963	-0.350	-0.350	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.867	-0.925	23.551	12.761	12.761	0.000	0.000	0.000	0.000
68	A	117	LEU	0	-0.094	-0.059	25.335	-0.519	-0.519	0.000	0.000	0.000	0.000
69	A	118	ASN	0	-0.018	-0.021	26.744	-0.673	-0.673	0.000	0.000	0.000	0.000
70	A	119	ASP	-1	-0.847	-0.920	27.228	11.196	11.196	0.000	0.000	0.000	0.000
71	A	120	ILE	0	-0.090	-0.053	29.836	-0.286	-0.286	0.000	0.000	0.000	0.000
72	A	121	ILE	0	-0.019	-0.014	30.999	-0.298	-0.298	0.000	0.000	0.000	0.000
73	A	122	GLN	0	0.043	0.026	31.968	-0.503	-0.503	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.949	-0.961	33.844	9.067	9.067	0.000	0.000	0.000	0.000
75	A	124	MET	0	-0.076	-0.052	35.931	-0.172	-0.172	0.000	0.000	0.000	0.000
76	A	125	HIS	0	0.003	0.000	37.532	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	126	VAL	0	0.030	0.032	40.328	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	127	VAL	0	-0.065	-0.023	40.952	-0.188	-0.188	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.011	0.006	43.682	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	129	THR	0	-0.045	-0.034	45.585	-0.186	-0.186	0.000	0.000	0.000	0.000
81	A	130	MET	0	-0.041	-0.002	47.476	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.080	0.037	48.572	0.085	0.085	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.905	-0.960	49.963	6.147	6.147	0.000	0.000	0.000	0.000
84	A	133	LEU	0	-0.080	-0.041	46.884	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	134	TYR	0	0.053	0.028	45.905	0.237	0.237	0.000	0.000	0.000	0.000
86	A	135	HIS	0	-0.029	-0.011	46.731	0.141	0.141	0.000	0.000	0.000	0.000
87	A	136	LEU	0	-0.010	-0.005	44.416	0.100	0.100	0.000	0.000	0.000	0.000
88	A	137	LEU	0	0.019	0.008	40.739	0.191	0.191	0.000	0.000	0.000	0.000
89	A	138	VAL	0	0.013	0.018	42.395	0.177	0.177	0.000	0.000	0.000	0.000
90	A	139	GLU	-1	-0.973	-0.990	44.266	6.736	6.736	0.000	0.000	0.000	0.000
91	A	140	LEU	0	-0.121	-0.067	40.497	0.085	0.085	0.000	0.000	0.000	0.000
92	A	141	ASN	0	-0.087	-0.047	39.295	0.222	0.222	0.000	0.000	0.000	0.000
93	A	142	ALA	0	0.105	0.065	37.948	0.215	0.215	0.000	0.000	0.000	0.000
94	A	143	VAL	0	0.053	0.023	38.261	0.190	0.190	0.000	0.000	0.000	0.000
95	A	144	GLN	0	-0.055	-0.029	38.196	0.176	0.176	0.000	0.000	0.000	0.000
96	A	145	SER	0	-0.060	-0.052	34.468	0.153	0.153	0.000	0.000	0.000	0.000
97	A	146	LEU	0	0.018	0.004	34.720	0.276	0.276	0.000	0.000	0.000	0.000
98	A	147	LEU	0	0.014	0.010	35.893	0.132	0.132	0.000	0.000	0.000	0.000
99	A	148	GLY	0	-0.026	-0.001	34.640	0.047	0.047	0.000	0.000	0.000	0.000
100	A	149	LEU	0	-0.052	-0.027	29.764	0.312	0.312	0.000	0.000	0.000	0.000
101	A	150	LEU	0	0.042	0.028	32.218	0.209	0.209	0.000	0.000	0.000	0.000
102	A	151	GLY	0	-0.040	-0.016	32.788	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	152	HIS	0	-0.049	-0.012	24.664	0.139	0.139	0.000	0.000	0.000	0.000
104	A	153	ASP	-1	-0.944	-0.992	24.968	12.009	12.009	0.000	0.000	0.000	0.000
105	A	154	ASN	0	-0.125	-0.077	24.145	-0.117	-0.117	0.000	0.000	0.000	0.000
106	A	155	THR	0	0.015	0.002	26.161	-0.351	-0.351	0.000	0.000	0.000	0.000
107	A	156	ASP	-1	-0.866	-0.935	26.551	11.311	11.311	0.000	0.000	0.000	0.000
108	A	157	VAL	0	-0.076	-0.033	26.765	-0.189	-0.189	0.000	0.000	0.000	0.000
109	A	158	SER	0	-0.010	-0.003	29.525	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	159	ILE	0	0.027	0.012	32.259	-0.403	-0.403	0.000	0.000	0.000	0.000
111	A	160	ALA	0	0.041	0.025	31.814	-0.285	-0.285	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.009	-0.011	33.480	-0.231	-0.231	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.052	-0.023	35.829	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	163	ASP	-1	-0.900	-0.954	37.263	8.020	8.020	0.000	0.000	0.000	0.000
115	A	164	LEU	0	0.029	0.024	37.102	-0.185	-0.185	0.000	0.000	0.000	0.000
116	A	165	LEU	0	-0.059	-0.043	39.355	-0.224	-0.224	0.000	0.000	0.000	0.000
117	A	166	GLN	0	-0.028	-0.013	41.694	-0.344	-0.344	0.000	0.000	0.000	0.000
118	A	167	GLU	-1	-0.876	-0.924	42.328	7.273	7.273	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.057	-0.028	41.602	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	169	THR	0	-0.109	-0.069	45.166	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	170	ASP	-1	-0.833	-0.903	47.683	6.332	6.332	0.000	0.000	0.000	0.000
122	A	171	ILE	0	0.008	-0.003	49.409	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	172	ASP	-1	-0.972	-0.992	53.132	5.766	5.766	0.000	0.000	0.000	0.000
124	A	173	THR	0	0.000	0.007	48.517	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	174	LEU	0	-0.042	-0.028	49.950	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	175	HIS	0	-0.040	-0.026	52.909	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	176	GLU	-1	-0.982	-0.981	52.593	5.970	5.970	0.000	0.000	0.000	0.000
128	A	177	SER	0	-0.057	-0.034	53.521	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	178	GLU	-1	-0.957	-0.974	54.844	5.423	5.423	0.000	0.000	0.000	0.000
130	A	179	GLU	-1	-0.932	-0.972	55.578	5.647	5.647	0.000	0.000	0.000	0.000
131	A	180	GLY	0	-0.010	-0.008	52.206	0.081	0.081	0.000	0.000	0.000	0.000
132	A	181	ALA	0	0.012	0.006	51.030	0.153	0.153	0.000	0.000	0.000	0.000
133	A	182	GLU	-1	-0.975	-0.985	51.856	5.799	5.799	0.000	0.000	0.000	0.000
134	A	183	VAL	0	0.003	0.008	49.245	0.094	0.094	0.000	0.000	0.000	0.000
135	A	184	LEU	0	0.010	0.005	44.975	0.145	0.145	0.000	0.000	0.000	0.000
136	A	185	ILE	0	0.000	-0.013	47.756	0.145	0.145	0.000	0.000	0.000	0.000
137	A	186	ASP	-1	-0.804	-0.901	49.729	6.080	6.080	0.000	0.000	0.000	0.000
138	A	187	ALA	0	-0.029	-0.008	45.506	0.072	0.072	0.000	0.000	0.000	0.000
139	A	188	LEU	0	-0.035	-0.024	43.605	0.167	0.167	0.000	0.000	0.000	0.000
140	A	189	VAL	0	-0.012	0.000	45.901	0.115	0.115	0.000	0.000	0.000	0.000
141	A	190	ASP	-1	-0.930	-0.958	48.168	6.407	6.407	0.000	0.000	0.000	0.000
142	A	191	GLY	0	-0.096	-0.043	43.842	0.078	0.078	0.000	0.000	0.000	0.000
143	A	192	GLN	0	-0.105	-0.059	43.000	0.174	0.174	0.000	0.000	0.000	0.000
144	A	193	VAL	0	0.090	0.043	42.549	0.175	0.175	0.000	0.000	0.000	0.000
145	A	194	VAL	0	0.015	0.017	42.778	0.144	0.144	0.000	0.000	0.000	0.000
146	A	195	ALA	0	0.001	-0.002	43.722	0.081	0.081	0.000	0.000	0.000	0.000
147	A	196	LEU	0	-0.032	-0.013	37.777	0.147	0.147	0.000	0.000	0.000	0.000
148	A	197	LEU	0	0.031	0.012	38.916	0.235	0.235	0.000	0.000	0.000	0.000
149	A	198	VAL	0	-0.004	0.005	40.098	0.092	0.092	0.000	0.000	0.000	0.000
150	A	199	GLN	0	-0.067	-0.033	36.450	0.148	0.148	0.000	0.000	0.000	0.000
151	A	200	ASN	0	0.002	-0.016	34.621	0.453	0.453	0.000	0.000	0.000	0.000
152	A	201	LEU	0	0.035	0.027	36.046	0.163	0.163	0.000	0.000	0.000	0.000
153	A	202	GLU	-1	-1.026	-1.017	37.894	7.742	7.742	0.000	0.000	0.000	0.000
154	A	203	ARG	1	0.754	0.896	29.894	-10.019	-10.019	0.000	0.000	0.000	0.000
155	A	204	LEU	0	-0.007	0.021	33.187	0.284	0.284	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.860	-0.891	33.248	9.043	9.043	0.000	0.000	0.000	0.000
157	A	206	GLU	-1	-0.751	-0.871	35.148	7.600	7.600	0.000	0.000	0.000	0.000
158	A	207	SER	0	-0.220	-0.138	35.308	-0.101	-0.101	0.000	0.000	0.000	0.000
159	A	208	VAL	0	-0.007	-0.002	31.388	0.047	0.047	0.000	0.000	0.000	0.000
160	A	209	LYS	1	0.948	0.956	34.468	-8.340	-8.340	0.000	0.000	0.000	0.000
161	A	210	GLU	-1	-0.879	-0.934	31.846	9.678	9.678	0.000	0.000	0.000	0.000
162	A	211	GLU	-1	-0.808	-0.911	30.980	10.026	10.026	0.000	0.000	0.000	0.000
163	A	212	ALA	0	-0.065	-0.037	35.227	-0.224	-0.224	0.000	0.000	0.000	0.000
164	A	213	ASP	-1	-0.880	-0.948	37.637	8.004	8.004	0.000	0.000	0.000	0.000
165	A	214	GLY	0	0.053	0.034	37.246	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	215	VAL	0	-0.039	-0.005	38.157	-0.175	-0.175	0.000	0.000	0.000	0.000
167	A	216	HIS	0	-0.041	-0.020	40.810	-0.227	-0.227	0.000	0.000	0.000	0.000
168	A	217	ASN	0	0.089	0.031	39.186	-0.359	-0.359	0.000	0.000	0.000	0.000
169	A	218	THR	0	-0.039	-0.040	40.286	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	219	LEU	0	-0.107	-0.072	42.626	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	220	ALA	0	0.080	0.038	45.332	-0.146	-0.146	0.000	0.000	0.000	0.000
172	A	221	ILE	0	0.006	0.026	41.778	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	222	VAL	0	-0.064	-0.045	46.329	-0.134	-0.134	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.897	-0.897	48.829	6.071	6.071	0.000	0.000	0.000	0.000
175	A	224	ASN	0	0.069	0.054	47.851	-0.241	-0.241	0.000	0.000	0.000	0.000
176	A	225	MET	0	-0.045	-0.032	48.019	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.049	-0.018	51.523	-0.116	-0.116	0.000	0.000	0.000	0.000
178	A	227	GLU	-1	-0.934	-0.958	54.219	5.596	5.596	0.000	0.000	0.000	0.000
179	A	228	PHE	0	-0.019	-0.013	53.769	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	229	ARG	1	0.843	0.895	53.982	-5.956	-5.956	0.000	0.000	0.000	0.000
181	A	230	PRO	0	0.027	0.020	55.598	0.062	0.062	0.000	0.000	0.000	0.000
182	A	231	GLU	-1	-0.946	-0.991	57.873	5.468	5.468	0.000	0.000	0.000	0.000
183	A	232	MET	0	0.012	0.024	50.577	0.055	0.055	0.000	0.000	0.000	0.000
184	A	233	CYS	0	-0.018	0.002	53.275	0.137	0.137	0.000	0.000	0.000	0.000
185	A	234	THR	0	-0.013	-0.007	54.344	0.052	0.052	0.000	0.000	0.000	0.000
186	A	235	GLU	-1	-0.884	-0.950	52.025	6.060	6.060	0.000	0.000	0.000	0.000
187	A	236	GLY	0	0.051	0.019	49.695	0.125	0.125	0.000	0.000	0.000	0.000
188	A	237	ALA	0	-0.067	-0.034	49.598	0.132	0.132	0.000	0.000	0.000	0.000
189	A	238	GLN	0	-0.064	-0.045	51.174	0.111	0.111	0.000	0.000	0.000	0.000
190	A	239	GLN	0	0.003	0.018	46.693	0.146	0.146	0.000	0.000	0.000	0.000
191	A	240	GLY	0	-0.012	-0.006	46.128	0.177	0.177	0.000	0.000	0.000	0.000
192	A	241	LEU	0	0.098	0.060	46.417	0.047	0.047	0.000	0.000	0.000	0.000
193	A	242	LEU	0	0.036	0.012	47.903	0.001	0.001	0.000	0.000	0.000	0.000
194	A	243	GLN	0	-0.030	-0.030	47.359	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	244	TRP	0	0.038	0.021	41.606	-0.154	-0.154	0.000	0.000	0.000	0.000
196	A	245	LEU	0	0.061	0.028	46.653	0.016	0.016	0.000	0.000	0.000	0.000
197	A	246	LEU	0	-0.021	-0.006	49.005	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	247	LYS	1	0.873	0.931	45.053	-7.010	-7.010	0.000	0.000	0.000	0.000
199	A	248	ARG	1	0.813	0.890	43.634	-7.250	-7.250	0.000	0.000	0.000	0.000
200	A	249	LEU	0	0.009	0.012	46.816	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	250	LYS	1	0.876	0.922	49.252	-6.481	-6.481	0.000	0.000	0.000	0.000
202	A	251	ALA	0	-0.002	0.013	45.194	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	252	LYS	1	0.845	0.919	46.680	-6.636	-6.636	0.000	0.000	0.000	0.000
204	A	253	MET	0	0.036	0.021	42.128	0.080	0.080	0.000	0.000	0.000	0.000
205	A	254	PRO	0	-0.055	-0.040	44.945	-0.175	-0.175	0.000	0.000	0.000	0.000
206	A	255	PHE	0	-0.009	-0.005	47.512	0.047	0.047	0.000	0.000	0.000	0.000
207	A	256	ASP	-1	-0.792	-0.892	44.445	7.072	7.072	0.000	0.000	0.000	0.000
208	A	257	ALA	0	0.020	-0.014	46.876	-0.125	-0.125	0.000	0.000	0.000	0.000
209	A	258	ASN	0	0.079	0.039	42.188	-0.201	-0.201	0.000	0.000	0.000	0.000
210	A	259	LYS	1	0.837	0.939	46.544	-6.416	-6.416	0.000	0.000	0.000	0.000
211	A	260	LEU	0	-0.034	-0.033	49.160	-0.122	-0.122	0.000	0.000	0.000	0.000
212	A	261	TYR	0	0.059	0.004	46.947	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	262	CYS	0	-0.004	0.009	47.367	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	263	SER	0	-0.150	-0.103	50.201	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	264	GLU	-1	-0.886	-0.947	53.071	5.862	5.862	0.000	0.000	0.000	0.000
216	A	265	VAL	0	0.080	0.046	49.592	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	266	LEU	0	-0.052	-0.034	52.903	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	267	ALA	0	-0.033	-0.027	54.533	-0.095	-0.095	0.000	0.000	0.000	0.000
219	A	268	ILE	0	0.075	0.048	54.326	-0.112	-0.112	0.000	0.000	0.000	0.000
220	A	269	LEU	0	0.008	0.008	51.612	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	270	LEU	0	-0.075	-0.043	56.215	-0.079	-0.079	0.000	0.000	0.000	0.000
222	A	271	GLN	0	-0.025	-0.009	59.470	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	272	ASP	-1	-0.958	-0.980	61.698	4.917	4.917	0.000	0.000	0.000	0.000
224	A	273	ASN	0	0.055	0.028	58.722	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	274	ASP	-1	-0.898	-0.973	61.584	4.918	4.918	0.000	0.000	0.000	0.000
226	A	275	GLU	-1	-0.924	-0.949	58.807	5.365	5.365	0.000	0.000	0.000	0.000
227	A	276	ASN	0	0.043	-0.007	56.156	0.082	0.082	0.000	0.000	0.000	0.000
228	A	277	ARG	1	0.802	0.911	58.356	-4.984	-4.984	0.000	0.000	0.000	0.000
229	A	278	GLU	-1	-0.827	-0.928	60.973	5.105	5.105	0.000	0.000	0.000	0.000
230	A	279	LEU	0	0.031	0.038	53.492	0.021	0.021	0.000	0.000	0.000	0.000
231	A	280	LEU	0	-0.013	-0.009	56.433	0.075	0.075	0.000	0.000	0.000	0.000
232	A	281	GLY	0	-0.032	-0.029	57.502	0.007	0.007	0.000	0.000	0.000	0.000
233	A	282	GLU	-1	-0.983	-0.996	57.129	5.569	5.569	0.000	0.000	0.000	0.000
234	A	283	LEU	0	-0.062	-0.020	52.071	0.067	0.067	0.000	0.000	0.000	0.000
235	A	284	ASP	-1	-0.964	-0.979	54.615	5.698	5.698	0.000	0.000	0.000	0.000
236	A	285	GLY	0	0.074	0.026	55.982	0.044	0.044	0.000	0.000	0.000	0.000
237	A	286	ILE	0	-0.039	-0.035	56.908	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	287	ASP	-1	-0.850	-0.927	58.375	5.299	5.299	0.000	0.000	0.000	0.000
239	A	288	VAL	0	-0.055	-0.013	53.205	0.008	0.008	0.000	0.000	0.000	0.000
240	A	289	LEU	0	0.039	0.011	56.277	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	290	LEU	0	-0.033	-0.013	58.495	-0.070	-0.070	0.000	0.000	0.000	0.000
242	A	291	GLN	0	-0.029	-0.020	53.865	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	292	GLN	0	0.038	0.046	52.912	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	293	LEU	0	0.039	0.032	57.148	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	294	SER	0	-0.152	-0.087	59.721	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	295	VAL	0	0.007	0.003	56.396	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	296	PHE	0	0.036	0.020	57.096	-0.089	-0.089	0.000	0.000	0.000	0.000
248	A	297	LYS	1	0.884	0.956	62.392	-5.259	-5.259	0.000	0.000	0.000	0.000
249	A	298	ARG	1	0.898	0.941	64.721	-4.896	-4.896	0.000	0.000	0.000	0.000
250	A	299	HIS	0	-0.016	-0.013	61.971	-0.077	-0.077	0.000	0.000	0.000	0.000
251	A	300	ASN	0	0.025	0.005	63.457	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	301	PRO	0	0.063	0.032	58.884	0.011	0.011	0.000	0.000	0.000	0.000
253	A	302	SER	0	-0.059	-0.008	56.351	-0.090	-0.090	0.000	0.000	0.000	0.000
254	A	303	THR	0	0.027	0.015	53.798	-0.108	-0.108	0.000	0.000	0.000	0.000
255	A	304	ALA	0	-0.051	-0.036	57.179	-0.097	-0.097	0.000	0.000	0.000	0.000
256	A	305	GLU	-1	-0.805	-0.914	52.702	5.983	5.983	0.000	0.000	0.000	0.000
257	A	306	GLU	-1	-0.854	-0.921	55.150	5.826	5.826	0.000	0.000	0.000	0.000
258	A	307	GLN	0	-0.091	-0.075	56.198	-0.160	-0.160	0.000	0.000	0.000	0.000
259	A	308	GLU	-1	-0.894	-0.945	57.128	5.592	5.592	0.000	0.000	0.000	0.000
260	A	309	MET	0	0.070	0.060	53.961	0.008	0.008	0.000	0.000	0.000	0.000
261	A	310	MET	0	-0.091	-0.052	56.719	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	311	GLU	-1	-0.915	-0.979	59.662	4.924	4.924	0.000	0.000	0.000	0.000
263	A	312	ASN	0	0.124	0.091	55.746	-0.165	-0.165	0.000	0.000	0.000	0.000
264	A	313	LEU	0	-0.033	-0.010	55.495	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	314	PHE	0	-0.058	-0.065	59.314	-0.096	-0.096	0.000	0.000	0.000	0.000
266	A	315	ASP	-1	-0.886	-0.928	61.272	5.040	5.040	0.000	0.000	0.000	0.000
267	A	316	SER	0	0.050	0.019	58.541	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	317	LEU	0	-0.047	-0.019	60.837	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	318	CYS	0	-0.065	-0.043	63.171	-0.101	-0.101	0.000	0.000	0.000	0.000
270	A	319	SER	0	0.058	0.035	62.498	-0.102	-0.102	0.000	0.000	0.000	0.000
271	A	320	CYS	0	0.010	0.017	61.314	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	321	LEU	0	-0.089	-0.042	64.030	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	322	MET	0	-0.007	0.006	67.135	-0.126	-0.126	0.000	0.000	0.000	0.000
274	A	323	LEU	0	0.054	0.062	64.253	-0.076	-0.076	0.000	0.000	0.000	0.000
275	A	324	SER	0	0.001	-0.032	67.891	0.012	0.012	0.000	0.000	0.000	0.000
276	A	325	SER	0	-0.001	0.010	65.990	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	326	ASN	0	0.015	0.005	62.823	0.054	0.054	0.000	0.000	0.000	0.000
278	A	327	ARG	1	0.777	0.900	66.206	-4.505	-4.505	0.000	0.000	0.000	0.000
279	A	328	GLU	-1	-0.868	-0.948	68.699	4.661	4.661	0.000	0.000	0.000	0.000
280	A	329	ARG	1	0.856	0.938	62.107	-5.193	-5.193	0.000	0.000	0.000	0.000
281	A	330	PHE	0	0.051	0.029	65.355	0.007	0.007	0.000	0.000	0.000	0.000
282	A	331	LEU	0	-0.086	-0.039	66.608	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	332	LYS	1	0.841	0.896	65.940	-4.795	-4.795	0.000	0.000	0.000	0.000
284	A	333	GLY	0	0.069	0.055	64.107	0.012	0.012	0.000	0.000	0.000	0.000
285	A	334	GLU	-1	-1.033	-1.012	64.714	4.818	4.818	0.000	0.000	0.000	0.000
286	A	335	GLY	0	0.088	0.044	66.491	0.012	0.012	0.000	0.000	0.000	0.000
287	A	336	LEU	0	-0.050	-0.028	67.290	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	337	GLN	0	0.019	-0.008	69.525	-0.045	-0.045	0.000	0.000	0.000	0.000
289	A	338	LEU	0	0.014	0.028	63.759	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	339	MET	0	0.070	0.033	66.048	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	340	ASN	0	-0.002	-0.005	69.778	-0.092	-0.092	0.000	0.000	0.000	0.000
292	A	341	LEU	0	-0.071	-0.037	67.956	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	342	MET	0	0.054	0.029	64.302	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	343	LEU	0	-0.025	0.001	70.044	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	344	ARG	1	0.812	0.901	73.479	-4.305	-4.305	0.000	0.000	0.000	0.000
296	A	345	GLU	-1	-0.889	-0.949	69.274	4.580	4.580	0.000	0.000	0.000	0.000
297	A	346	LYS	1	0.767	0.903	72.154	-4.249	-4.249	0.000	0.000	0.000	0.000
298	A	347	LYS	1	0.976	0.997	67.402	-4.777	-4.777	0.000	0.000	0.000	0.000
299	A	348	ILE	0	0.016	0.001	64.978	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	349	SER	0	0.035	0.023	65.218	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	350	ARG	1	0.889	0.950	67.212	-4.394	-4.394	0.000	0.000	0.000	0.000
302	A	351	SER	0	-0.063	-0.045	70.080	-0.083	-0.083	0.000	0.000	0.000	0.000
303	A	352	SER	0	0.046	0.019	66.267	-0.085	-0.085	0.000	0.000	0.000	0.000
304	A	353	ALA	0	0.030	0.024	68.894	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	354	LEU	0	-0.080	-0.044	69.785	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	355	LYS	1	0.988	0.992	66.441	-4.885	-4.885	0.000	0.000	0.000	0.000
307	A	356	VAL	0	0.073	0.034	66.961	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	357	LEU	0	-0.059	-0.042	69.911	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	358	ASP	-1	-0.842	-0.916	72.989	4.214	4.214	0.000	0.000	0.000	0.000
310	A	359	HIS	0	0.062	0.028	70.312	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	360	ALA	0	-0.008	0.021	70.815	0.003	0.003	0.000	0.000	0.000	0.000
312	A	361	MET	0	-0.076	-0.063	72.227	-0.042	-0.042	0.000	0.000	0.000	0.000
313	A	362	ILE	0	0.052	0.052	74.399	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	363	GLY	0	0.046	0.026	76.110	0.040	0.040	0.000	0.000	0.000	0.000
315	A	364	PRO	0	-0.057	-0.039	78.020	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	365	GLU	-1	-0.758	-0.886	73.173	4.283	4.283	0.000	0.000	0.000	0.000
317	A	366	GLY	0	0.046	0.038	74.451	0.064	0.064	0.000	0.000	0.000	0.000
318	A	367	THR	0	-0.016	-0.019	76.023	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	368	ASP	-1	-0.837	-0.913	75.049	4.229	4.229	0.000	0.000	0.000	0.000
320	A	369	ASN	0	-0.025	-0.032	71.584	0.003	0.003	0.000	0.000	0.000	0.000
321	A	370	CYS	0	-0.070	-0.004	75.362	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	371	HIS	0	0.014	-0.015	78.858	-0.096	-0.096	0.000	0.000	0.000	0.000
323	A	372	LYS	1	1.005	1.021	73.280	-4.414	-4.414	0.000	0.000	0.000	0.000
324	A	373	PHE	0	0.042	0.019	75.879	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	374	VAL	0	-0.061	-0.039	77.437	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	375	ASP	-1	-0.898	-0.948	78.372	4.025	4.025	0.000	0.000	0.000	0.000
327	A	376	ILE	0	-0.083	-0.023	73.947	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	377	LEU	0	-0.100	-0.057	77.354	0.005	0.005	0.000	0.000	0.000	0.000
329	A	378	GLY	0	0.103	0.061	78.347	0.013	0.013	0.000	0.000	0.000	0.000
330	A	379	LEU	0	0.006	-0.010	79.178	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	380	ARG	1	0.893	0.944	77.738	-4.138	-4.138	0.000	0.000	0.000	0.000
332	A	381	THR	0	-0.057	-0.027	76.481	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	382	ILE	0	0.047	0.030	78.604	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	383	PHE	0	0.051	0.007	80.833	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	384	PRO	0	-0.038	-0.019	82.056	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	385	LEU	0	-0.027	-0.010	77.340	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	386	PHE	0	0.049	0.038	81.861	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	387	MET	0	-0.015	0.019	84.750	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	388	LYS	1	0.918	0.960	82.648	-3.945	-3.945	0.000	0.000	0.000	0.000
340	A	389	SER	0	0.051	0.024	81.559	0.046	0.046	0.000	0.000	0.000	0.000
341	A	390	PRO	0	-0.098	-0.046	77.599	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	391	ARG	1	1.011	1.000	79.353	-3.982	-3.982	0.000	0.000	0.000	0.000
343	A	392	LYS	1	0.872	0.931	71.725	-4.436	-4.436	0.000	0.000	0.000	0.000
344	A	393	ILE	0	-0.023	-0.006	74.713	-0.031	-0.031	0.000	0.000	0.000	0.000
345	A	394	LYS	1	0.936	0.980	70.494	-4.490	-4.490	0.000	0.000	0.000	0.000
346	A	395	LYS	1	1.024	1.000	65.639	-4.944	-4.944	0.000	0.000	0.000	0.000
347	A	396	VAL	0	0.075	0.039	65.049	-0.045	-0.045	0.000	0.000	0.000	0.000
348	A	397	GLY	0	-0.018	-0.027	68.429	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	398	THR	0	0.083	0.075	70.942	0.005	0.005	0.000	0.000	0.000	0.000
350	A	399	THR	0	-0.065	-0.051	73.708	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	400	GLU	-1	-0.937	-0.986	76.948	3.869	3.869	0.000	0.000	0.000	0.000
352	A	401	LYS	1	0.981	0.995	79.971	-4.066	-4.066	0.000	0.000	0.000	0.000
353	A	402	GLU	-1	-0.716	-0.846	74.375	4.364	4.364	0.000	0.000	0.000	0.000
354	A	403	HIS	0	-0.096	-0.041	77.388	0.064	0.064	0.000	0.000	0.000	0.000
355	A	404	GLU	-1	-0.765	-0.862	78.327	3.834	3.834	0.000	0.000	0.000	0.000
356	A	405	GLU	-1	-0.849	-0.922	78.650	4.064	4.064	0.000	0.000	0.000	0.000
357	A	406	HIS	0	0.013	0.002	74.162	0.017	0.017	0.000	0.000	0.000	0.000
358	A	407	VAL	0	-0.059	-0.028	78.167	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	408	CYS	0	-0.059	-0.044	80.626	-0.048	-0.048	0.000	0.000	0.000	0.000
360	A	409	SER	0	0.050	0.019	78.242	-0.058	-0.058	0.000	0.000	0.000	0.000
361	A	410	ILE	0	-0.002	0.009	76.445	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	411	LEU	0	-0.071	-0.046	80.152	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	412	ALA	0	0.028	0.017	83.417	-0.040	-0.040	0.000	0.000	0.000	0.000
364	A	413	SER	0	0.042	0.024	79.768	-0.019	-0.019	0.000	0.000	0.000	0.000
365	A	414	LEU	0	-0.049	-0.035	80.241	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	415	LEU	0	-0.050	-0.027	83.236	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	416	ARG	1	0.935	1.005	82.679	-3.977	-3.977	0.000	0.000	0.000	0.000
368	A	417	ASN	0	0.011	-0.016	79.863	-0.059	-0.059	0.000	0.000	0.000	0.000
369	A	418	LEU	0	-0.068	-0.010	82.513	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	419	ARG	1	0.904	0.939	85.019	-3.812	-3.812	0.000	0.000	0.000	0.000
371	A	420	GLY	0	0.043	0.017	87.002	0.019	0.019	0.000	0.000	0.000	0.000
372	A	421	GLN	0	0.031	0.001	87.409	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	422	GLN	0	0.010	0.004	82.482	-0.073	-0.073	0.000	0.000	0.000	0.000
374	A	423	ARG	1	0.880	0.946	86.105	-3.633	-3.633	0.000	0.000	0.000	0.000
375	A	424	THR	0	-0.019	-0.012	88.340	-0.037	-0.037	0.000	0.000	0.000	0.000
376	A	425	ARG	1	0.930	0.967	83.414	-3.874	-3.874	0.000	0.000	0.000	0.000
377	A	426	LEU	0	0.012	0.015	85.600	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	427	LEU	0	0.030	0.008	88.295	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	428	ASN	0	0.000	-0.009	91.753	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	429	LYS	1	0.836	0.933	87.052	-3.722	-3.722	0.000	0.000	0.000	0.000
381	A	430	PHE	0	0.027	0.003	89.130	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	431	THR	0	0.004	-0.002	93.228	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	432	GLU	-1	-0.931	-0.949	90.777	3.571	3.571	0.000	0.000	0.000	0.000
384	A	433	ASN	0	-0.042	-0.043	93.950	0.032	0.032	0.000	0.000	0.000	0.000
385	A	434	ASP	-1	-0.919	-0.958	96.841	3.211	3.211	0.000	0.000	0.000	0.000
386	A	435	SER	0	0.018	0.010	96.336	-0.017	-0.017	0.000	0.000	0.000	0.000
387	A	436	GLU	-1	-0.831	-0.908	92.363	3.539	3.539	0.000	0.000	0.000	0.000
388	A	437	LYS	1	0.825	0.914	88.675	-3.591	-3.591	0.000	0.000	0.000	0.000
389	A	438	VAL	0	0.012	0.003	92.443	0.025	0.025	0.000	0.000	0.000	0.000
390	A	439	ASP	-1	-0.800	-0.874	95.010	3.316	3.316	0.000	0.000	0.000	0.000
391	A	440	ARG	1	0.839	0.914	86.375	-3.697	-3.697	0.000	0.000	0.000	0.000
392	A	441	LEU	0	0.008	-0.003	89.891	0.025	0.025	0.000	0.000	0.000	0.000
393	A	442	MET	0	-0.032	-0.014	91.973	0.003	0.003	0.000	0.000	0.000	0.000
394	A	443	GLU	-1	-0.922	-0.949	92.234	3.543	3.543	0.000	0.000	0.000	0.000
395	A	444	LEU	0	-0.026	-0.014	87.238	0.010	0.010	0.000	0.000	0.000	0.000
396	A	445	HIS	0	0.028	0.021	90.628	0.036	0.036	0.000	0.000	0.000	0.000
397	A	446	PHE	0	-0.028	-0.043	92.673	-0.013	-0.013	0.000	0.000	0.000	0.000
398	A	447	LYS	1	0.796	0.916	86.347	-3.783	-3.783	0.000	0.000	0.000	0.000
399	A	448	TYR	0	0.033	-0.041	84.600	0.016	0.016	0.000	0.000	0.000	0.000
400	A	449	LEU	0	-0.026	0.008	90.040	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	450	GLY	0	-0.025	-0.016	93.256	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	451	ALA	0	0.003	-0.006	88.783	-0.015	-0.015	0.000	0.000	0.000	0.000
403	A	452	MET	0	0.001	0.023	87.205	0.003	0.003	0.000	0.000	0.000	0.000
404	A	453	GLN	0	0.001	-0.001	91.149	-0.019	-0.019	0.000	0.000	0.000	0.000
405	A	454	VAL	0	-0.072	-0.029	92.066	-0.029	-0.029	0.000	0.000	0.000	0.000
406	A	455	ALA	0	0.033	0.017	89.149	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	456	ASP	-1	-0.799	-0.916	91.075	3.544	3.544	0.000	0.000	0.000	0.000
408	A	457	LYS	1	0.864	0.938	93.279	-3.296	-3.296	0.000	0.000	0.000	0.000
409	A	458	LYS	1	0.903	0.947	89.512	-3.622	-3.622	0.000	0.000	0.000	0.000
410	A	459	ILE	0	0.033	0.030	88.636	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	460	GLU	-1	-0.912	-0.959	92.356	3.381	3.381	0.000	0.000	0.000	0.000
412	A	461	GLY	0	-0.067	-0.039	95.786	-0.032	-0.032	0.000	0.000	0.000	0.000
413	A	462	GLU	-1	-0.812	-0.914	90.139	3.617	3.617	0.000	0.000	0.000	0.000
414	A	463	LYS	1	0.882	0.944	92.452	-3.514	-3.514	0.000	0.000	0.000	0.000
415	A	464	HIS	0	-0.078	-0.039	95.270	-0.061	-0.061	0.000	0.000	0.000	0.000
416	A	465	ASP	-1	-0.969	-0.989	95.825	3.326	3.326	0.000	0.000	0.000	0.000
417	A	466	MET	0	-0.039	-0.018	90.754	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	467	VAL	0	0.013	0.020	95.509	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	468	ARG	1	0.859	0.918	98.595	-3.170	-3.170	0.000	0.000	0.000	0.000
420	A	469	ARG	1	0.873	0.958	92.709	-3.512	-3.512	0.000	0.000	0.000	0.000
421	A	470	GLY	0	-0.023	-0.005	97.345	0.003	0.003	0.000	0.000	0.000	0.000
422	A	471	GLU	-1	-0.921	-0.958	89.728	3.622	3.622	0.000	0.000	0.000	0.000
423	A	472	ILE	0	-0.004	-0.006	90.836	-0.032	-0.032	0.000	0.000	0.000	0.000
424	A	473	ILE	0	-0.045	-0.034	90.867	0.026	0.026	0.000	0.000	0.000	0.000
425	A	474	ASP	-1	-0.796	-0.882	85.484	3.789	3.789	0.000	0.000	0.000	0.000
426	A	475	ASN	0	-0.050	-0.056	84.092	-0.053	-0.053	0.000	0.000	0.000	0.000
427	A	476	ASP	-1	-0.866	-0.929	80.396	4.067	4.067	0.000	0.000	0.000	0.000
428	A	477	THR	0	-0.080	-0.028	83.464	0.006	0.006	0.000	0.000	0.000	0.000
429	A	478	GLU	-1	-0.859	-0.948	86.278	3.600	3.600	0.000	0.000	0.000	0.000
430	A	479	GLU	-1	-0.876	-0.921	80.273	4.019	4.019	0.000	0.000	0.000	0.000
431	A	480	GLU	-1	-0.909	-0.950	82.453	3.858	3.858	0.000	0.000	0.000	0.000
432	A	481	PHE	0	-0.045	-0.049	83.476	-0.018	-0.018	0.000	0.000	0.000	0.000
433	A	482	TYR	0	0.005	-0.005	81.307	-0.043	-0.043	0.000	0.000	0.000	0.000
434	A	483	LEU	0	0.059	0.021	78.420	0.005	0.005	0.000	0.000	0.000	0.000
435	A	484	ARG	1	0.832	0.929	82.088	-3.746	-3.746	0.000	0.000	0.000	0.000
436	A	485	ARG	1	0.832	0.904	84.664	-3.682	-3.682	0.000	0.000	0.000	0.000
437	A	486	LEU	0	0.035	0.019	79.686	-0.018	-0.018	0.000	0.000	0.000	0.000
438	A	487	ASP	-1	-0.945	-0.967	80.077	4.007	4.007	0.000	0.000	0.000	0.000
439	A	488	ALA	0	-0.016	-0.006	81.960	-0.015	-0.015	0.000	0.000	0.000	0.000
440	A	489	GLY	0	-0.080	-0.057	83.848	-0.029	-0.029	0.000	0.000	0.000	0.000
441	A	490	LEU	0	-0.028	0.000	84.667	-0.037	-0.037	0.000	0.000	0.000	0.000
442	A	491	PHE	0	0.095	0.034	78.884	-0.042	-0.042	0.000	0.000	0.000	0.000
443	A	492	VAL	0	-0.002	0.006	82.429	-0.016	-0.016	0.000	0.000	0.000	0.000
444	A	493	LEU	0	-0.009	-0.006	84.479	-0.039	-0.039	0.000	0.000	0.000	0.000
445	A	494	GLN	0	0.025	0.007	85.510	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	495	HIS	0	0.059	0.039	80.918	-0.074	-0.074	0.000	0.000	0.000	0.000
447	A	496	ILE	0	-0.047	-0.025	86.300	-0.034	-0.034	0.000	0.000	0.000	0.000
448	A	497	CYS	0	-0.053	-0.031	89.014	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	498	TYR	0	0.043	0.042	87.070	-0.033	-0.033	0.000	0.000	0.000	0.000
450	A	499	ILE	0	-0.015	-0.014	85.917	-0.028	-0.028	0.000	0.000	0.000	0.000
451	A	500	MET	0	-0.033	-0.015	89.901	-0.052	-0.052	0.000	0.000	0.000	0.000
452	A	501	ALA	0	0.011	-0.001	93.137	-0.043	-0.043	0.000	0.000	0.000	0.000
453	A	502	GLU	-1	-0.865	-0.930	90.024	3.596	3.596	0.000	0.000	0.000	0.000
454	A	503	ILE	0	-0.059	-0.032	91.801	-0.022	-0.022	0.000	0.000	0.000	0.000
455	A	504	CYS	0	-0.098	-0.041	94.262	-0.051	-0.051	0.000	0.000	0.000	0.000
456	A	505	ASN	0	0.006	0.010	95.562	-0.059	-0.059	0.000	0.000	0.000	0.000
457	A	506	ALA	0	-0.037	-0.005	94.697	0.000	0.000	0.000	0.000	0.000	0.000
458	A	507	ASN	0	-0.018	-0.010	96.444	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	508	VAL	0	0.023	0.018	96.893	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	509	PRO	0	-0.004	-0.020	99.988	0.007	0.007	0.000	0.000	0.000	0.000
461	A	510	GLN	0	0.026	0.016	100.796	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	511	ILE	0	0.039	0.022	95.376	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	512	ARG	1	0.946	0.957	99.377	-3.160	-3.160	0.000	0.000	0.000	0.000
464	A	513	GLN	0	-0.044	-0.014	101.122	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	514	ARG	1	0.871	0.913	99.654	-3.261	-3.261	0.000	0.000	0.000	0.000
466	A	515	VAL	0	0.052	0.018	97.454	0.000	0.000	0.000	0.000	0.000	0.000
467	A	516	HIS	0	0.002	-0.010	100.234	0.001	0.001	0.000	0.000	0.000	0.000
468	A	517	GLN	0	-0.066	-0.025	103.531	-0.015	-0.015	0.000	0.000	0.000	0.000
469	A	518	ILE	0	0.005	-0.010	98.897	-0.021	-0.021	0.000	0.000	0.000	0.000
470	A	519	LEU	0	-0.013	-0.004	99.173	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	520	ASN	0	-0.031	-0.018	102.211	-0.017	-0.017	0.000	0.000	0.000	0.000
472	A	521	MET	0	-0.040	0.003	104.343	-0.012	-0.012	0.000	0.000	0.000	0.000
473	A	522	ARG	1	0.916	0.978	98.738	-3.261	-3.261	0.000	0.000	0.000	0.000
474	A	523	GLY	0	0.010	-0.004	103.708	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	524	SER	0	-0.017	0.009	98.760	-0.012	-0.012	0.000	0.000	0.000	0.000
476	A	525	SER	0	0.031	0.013	101.699	-0.018	-0.018	0.000	0.000	0.000	0.000
477	A	526	ILE	0	0.061	0.019	100.006	0.028	0.028	0.000	0.000	0.000	0.000
478	A	527	LYS	1	0.930	0.937	100.361	-3.083	-3.083	0.000	0.000	0.000	0.000
479	A	528	ILE	0	0.011	0.016	96.646	0.009	0.009	0.000	0.000	0.000	0.000
480	A	529	VAL	0	0.060	0.031	95.023	0.026	0.026	0.000	0.000	0.000	0.000
481	A	530	ARG	1	0.880	0.934	95.410	-3.214	-3.214	0.000	0.000	0.000	0.000
482	A	531	HIS	0	-0.049	-0.013	96.065	0.019	0.019	0.000	0.000	0.000	0.000
483	A	532	ILE	0	0.077	0.030	90.923	0.015	0.015	0.000	0.000	0.000	0.000
484	A	533	ILE	0	0.010	0.007	91.390	0.032	0.032	0.000	0.000	0.000	0.000
485	A	534	LYS	1	0.910	0.953	91.593	-3.321	-3.321	0.000	0.000	0.000	0.000
486	A	535	GLU	-1	-0.793	-0.882	89.237	3.650	3.650	0.000	0.000	0.000	0.000
487	A	536	TYR	0	-0.028	-0.014	84.442	0.043	0.043	0.000	0.000	0.000	0.000
488	A	537	ALA	0	-0.059	-0.048	87.096	0.037	0.037	0.000	0.000	0.000	0.000
489	A	538	GLU	-1	-0.951	-0.961	88.054	3.623	3.623	0.000	0.000	0.000	0.000
490	A	539	ASN	0	-0.021	0.006	84.288	0.033	0.033	0.000	0.000	0.000	0.000
491	A	540	ILE	0	-0.006	0.004	83.165	0.054	0.054	0.000	0.000	0.000	0.000
492	A	541	GLY	0	-0.054	-0.060	80.069	0.006	0.006	0.000	0.000	0.000	0.000
493	A	542	ASP	-1	-0.905	-0.951	78.528	4.141	4.141	0.000	0.000	0.000	0.000
494	A	543	GLY	0	0.098	0.059	75.402	0.049	0.049	0.000	0.000	0.000	0.000
495	A	544	ARG	1	0.800	0.907	75.179	-4.213	-4.213	0.000	0.000	0.000	0.000
496	A	545	SER	0	0.045	0.016	77.696	-0.035	-0.035	0.000	0.000	0.000	0.000
497	A	546	PRO	0	0.029	-0.009	79.676	-0.030	-0.030	0.000	0.000	0.000	0.000
498	A	547	GLU	-1	-0.861	-0.935	80.992	3.968	3.968	0.000	0.000	0.000	0.000
499	A	548	PHE	0	-0.031	0.002	81.135	-0.046	-0.046	0.000	0.000	0.000	0.000
500	A	549	ARG	1	0.980	0.994	80.259	-4.030	-4.030	0.000	0.000	0.000	0.000
501	A	550	GLU	-1	-0.930	-0.942	84.645	3.599	3.599	0.000	0.000	0.000	0.000
502	A	551	ASN	0	-0.104	-0.084	86.034	-0.093	-0.093	0.000	0.000	0.000	0.000
503	A	552	GLU	-1	-0.774	-0.874	83.935	3.779	3.779	0.000	0.000	0.000	0.000
504	A	553	GLN	0	0.058	0.036	87.203	-0.012	-0.012	0.000	0.000	0.000	0.000
505	A	554	LYS	1	0.898	0.950	89.647	-3.573	-3.573	0.000	0.000	0.000	0.000
506	A	555	ARG	1	0.770	0.854	86.326	-3.769	-3.769	0.000	0.000	0.000	0.000
507	A	556	ILE	0	0.008	0.008	86.986	-0.035	-0.035	0.000	0.000	0.000	0.000
508	A	557	LEU	0	-0.003	-0.005	91.295	-0.046	-0.046	0.000	0.000	0.000	0.000
509	A	558	GLY	0	0.034	0.025	94.459	-0.046	-0.046	0.000	0.000	0.000	0.000
510	A	559	LEU	0	-0.020	0.006	91.438	-0.036	-0.036	0.000	0.000	0.000	0.000
511	A	560	LEU	0	-0.040	-0.029	95.868	-0.034	-0.034	0.000	0.000	0.000	0.000
512	A	561	GLU	-1	-0.981	-0.982	98.402	3.211	3.211	0.000	0.000	0.000	0.000
513	A	562	ASN	0	-0.007	-0.010	99.814	0.004	0.004	0.000	0.000	0.000	0.000
514	A	563	PHE	0	-0.027	-0.001	96.823	-0.020	-0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)