FMO DATABASE

FMODB ID: K2933

Calculation Name: 4JGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q61193

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6148503.112479
FMO2-HF: Nuclear repulsion	5994663.626907
FMO2-HF: Total energy	-153839.485572
FMO2-MP2: Total energy	-154292.510835

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.
-6.773	-4.276	0.666	-0.945	-2.218	0

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 : -0.970 / q_NPA : -0.995

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	GLU	-1	-0.865	-0.922	3.860	27.721	29.071	-0.010	-0.474	-0.867	0.002
4	A	53	ALA	0	-0.026	-0.023	6.340	-1.625	-1.625	0.000	0.000	0.000	0.000
5	A	54	SER	0	-0.027	-0.012	9.770	-2.097	-2.097	0.000	0.000	0.000	0.000
6	A	55	VAL	0	0.029	0.023	9.681	1.274	1.274	0.000	0.000	0.000	0.000
7	A	56	SER	0	-0.063	-0.024	12.200	-1.322	-1.322	0.000	0.000	0.000	0.000
8	A	57	VAL	0	0.011	-0.015	15.235	0.612	0.612	0.000	0.000	0.000	0.000
9	A	58	TRP	0	-0.070	-0.032	17.705	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	59	ASP	-1	-0.740	-0.830	21.129	12.506	12.506	0.000	0.000	0.000	0.000
11	A	60	GLU	-1	-0.825	-0.899	23.207	11.753	11.753	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.823	-0.900	26.056	9.769	9.769	0.000	0.000	0.000	0.000
13	A	62	GLU	-1	-0.863	-0.916	27.492	10.380	10.380	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.894	-0.945	31.069	8.116	8.116	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.078	0.056	33.394	-0.225	-0.225	0.000	0.000	0.000	0.000
16	A	65	ALA	0	-0.047	-0.040	29.063	0.064	0.064	0.000	0.000	0.000	0.000
17	A	66	THR	0	0.000	0.006	26.623	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	67	PHE	0	-0.029	-0.037	23.171	0.370	0.370	0.000	0.000	0.000	0.000
19	A	68	THR	0	-0.016	-0.026	18.823	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	69	VAL	0	-0.042	-0.006	17.642	0.512	0.512	0.000	0.000	0.000	0.000
21	A	70	THR	0	-0.007	-0.020	13.449	0.281	0.281	0.000	0.000	0.000	0.000
22	A	71	SER	0	-0.009	-0.009	12.684	0.461	0.461	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.906	0.941	7.770	-22.537	-22.537	0.000	0.000	0.000	0.000
24	A	73	GLN	0	-0.021	-0.019	8.381	-0.366	-0.366	0.000	0.000	0.000	0.000
25	A	74	TYR	0	-0.019	-0.030	2.821	-1.942	-1.038	0.678	-0.461	-1.120	-0.002
26	A	75	ARG	1	0.893	0.943	5.286	-34.848	-34.727	-0.001	-0.008	-0.112	0.000
27	A	76	PRO	0	-0.027	-0.001	4.966	5.464	5.586	-0.001	-0.002	-0.119	0.000
28	A	77	LEU	0	-0.004	-0.003	5.244	1.033	1.033	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.845	-0.918	6.371	20.608	20.608	0.000	0.000	0.000	0.000
30	A	79	PRO	0	-0.029	-0.040	9.211	-0.580	-0.580	0.000	0.000	0.000	0.000
31	A	80	LEU	0	-0.037	-0.014	10.601	-1.198	-1.198	0.000	0.000	0.000	0.000
32	A	81	ALA	0	-0.011	0.017	11.338	-1.259	-1.259	0.000	0.000	0.000	0.000
33	A	82	PRO	0	-0.019	-0.018	12.865	0.157	0.157	0.000	0.000	0.000	0.000
34	A	83	LEU	0	0.004	-0.008	10.344	1.320	1.320	0.000	0.000	0.000	0.000
35	A	84	PRO	0	-0.003	0.017	6.741	-1.386	-1.386	0.000	0.000	0.000	0.000
36	A	85	PRO	0	0.015	0.007	9.912	-0.501	-0.501	0.000	0.000	0.000	0.000
37	A	86	PRO	0	-0.006	0.007	9.470	1.730	1.730	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.934	0.958	4.934	-35.708	-35.708	0.000	0.000	0.000	0.000
39	A	88	SER	0	-0.016	-0.002	9.536	0.174	0.174	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.041	-0.020	12.926	1.138	1.138	0.000	0.000	0.000	0.000
41	A	90	ARG	1	0.757	0.855	15.195	-11.744	-11.744	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.869	0.937	13.345	-17.976	-17.976	0.000	0.000	0.000	0.000
43	A	92	LEU	0	0.009	0.031	20.632	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.840	0.903	22.060	-11.990	-11.990	0.000	0.000	0.000	0.000
45	A	94	ALA	0	0.000	-0.010	25.437	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	95	GLY	0	0.028	0.015	29.185	0.097	0.097	0.000	0.000	0.000	0.000
47	A	96	THR	0	0.032	0.005	31.909	0.012	0.012	0.000	0.000	0.000	0.000
48	A	97	LEU	0	0.024	0.017	33.854	0.260	0.260	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.778	-0.889	34.594	8.154	8.154	0.000	0.000	0.000	0.000
50	A	99	ALA	0	-0.046	0.002	32.028	0.106	0.106	0.000	0.000	0.000	0.000
51	A	100	LEU	0	-0.032	-0.014	29.270	0.347	0.347	0.000	0.000	0.000	0.000
52	A	101	VAL	0	0.035	0.009	30.023	0.347	0.347	0.000	0.000	0.000	0.000
53	A	102	ARG	1	0.798	0.868	31.606	-8.379	-8.379	0.000	0.000	0.000	0.000
54	A	103	HIS	1	0.828	0.924	22.875	-11.698	-11.698	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.035	-0.011	26.810	0.400	0.400	0.000	0.000	0.000	0.000
56	A	105	LEU	0	0.002	-0.002	28.290	0.142	0.142	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.852	-0.914	24.837	11.410	11.410	0.000	0.000	0.000	0.000
58	A	107	ALA	0	0.017	-0.006	25.404	0.352	0.352	0.000	0.000	0.000	0.000
59	A	108	ARG	1	0.919	0.956	21.432	-11.180	-11.180	0.000	0.000	0.000	0.000
60	A	109	THR	0	-0.004	-0.014	20.402	0.899	0.899	0.000	0.000	0.000	0.000
61	A	110	ALA	0	0.013	0.009	20.353	0.524	0.524	0.000	0.000	0.000	0.000
62	A	111	GLY	0	-0.009	0.005	16.832	0.645	0.645	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.026	-0.012	15.760	0.981	0.981	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.761	-0.879	17.019	14.053	14.053	0.000	0.000	0.000	0.000
65	A	114	MET	0	0.018	0.025	13.800	-0.227	-0.227	0.000	0.000	0.000	0.000
66	A	115	MET	0	0.004	0.012	18.638	-0.379	-0.379	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.010	-0.003	20.567	-0.495	-0.495	0.000	0.000	0.000	0.000
68	A	117	THR	0	0.081	0.029	23.537	-0.403	-0.403	0.000	0.000	0.000	0.000
69	A	118	PRO	0	-0.001	0.004	22.688	-0.439	-0.439	0.000	0.000	0.000	0.000
70	A	119	ALA	0	0.015	0.005	24.069	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	120	LEU	0	0.019	0.022	26.014	-0.408	-0.408	0.000	0.000	0.000	0.000
72	A	121	LEU	0	0.000	0.000	28.680	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	122	ALA	0	-0.012	0.005	28.279	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	123	THR	0	-0.002	-0.039	29.017	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	124	HIS	0	-0.013	0.004	31.724	-0.525	-0.525	0.000	0.000	0.000	0.000
76	A	125	ARG	1	0.797	0.883	34.307	-8.005	-8.005	0.000	0.000	0.000	0.000
77	A	126	ALA	0	-0.005	0.005	34.576	-0.208	-0.208	0.000	0.000	0.000	0.000
78	A	127	PHE	0	-0.037	-0.024	32.051	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	128	THR	0	0.000	0.005	36.200	-0.165	-0.165	0.000	0.000	0.000	0.000
80	A	129	SER	0	0.030	0.015	39.009	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	130	THR	0	0.056	0.019	38.389	0.021	0.021	0.000	0.000	0.000	0.000
82	A	131	PRO	0	-0.002	-0.005	39.640	0.073	0.073	0.000	0.000	0.000	0.000
83	A	132	ALA	0	0.000	0.015	40.711	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.001	0.005	33.530	0.036	0.036	0.000	0.000	0.000	0.000
85	A	134	PHE	0	0.022	-0.009	37.398	0.091	0.091	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.013	0.005	38.863	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	136	LEU	0	0.063	0.025	37.760	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	137	VAL	0	-0.047	-0.024	34.271	0.101	0.101	0.000	0.000	0.000	0.000
89	A	138	ALA	0	0.012	0.005	36.911	0.033	0.033	0.000	0.000	0.000	0.000
90	A	139	ASP	-1	-0.817	-0.877	40.205	7.076	7.076	0.000	0.000	0.000	0.000
91	A	140	ARG	1	0.880	0.950	32.755	-8.703	-8.703	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.004	-0.001	35.877	0.096	0.096	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.755	-0.862	38.783	6.746	6.746	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.063	-0.022	39.917	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.043	-0.043	35.080	0.089	0.089	0.000	0.000	0.000	0.000
96	A	145	GLU	-1	-0.792	-0.868	39.767	6.875	6.875	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.044	-0.016	42.773	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.033	-0.004	35.813	0.063	0.063	0.000	0.000	0.000	0.000
99	A	148	PRO	0	0.026	0.014	37.383	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	149	PRO	0	0.098	0.035	37.891	0.200	0.200	0.000	0.000	0.000	0.000
101	A	150	GLY	0	0.027	0.014	34.944	0.140	0.140	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-0.883	-0.927	32.582	9.379	9.379	0.000	0.000	0.000	0.000
103	A	152	LEU	0	0.026	0.035	34.157	0.231	0.231	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.901	-0.945	35.129	8.650	8.650	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.805	0.885	28.567	-9.374	-9.374	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.022	-0.025	31.331	0.314	0.314	0.000	0.000	0.000	0.000
107	A	156	THR	0	0.006	-0.003	32.627	0.001	0.001	0.000	0.000	0.000	0.000
108	A	157	GLY	0	0.011	0.015	31.812	0.023	0.023	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.052	-0.020	27.753	0.208	0.208	0.000	0.000	0.000	0.000
110	A	159	ALA	0	0.056	0.025	29.993	0.127	0.127	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.012	-0.006	33.082	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	161	SER	0	0.030	0.034	27.837	0.103	0.103	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.035	-0.002	28.652	0.209	0.209	0.000	0.000	0.000	0.000
114	A	163	LEU	0	0.009	0.000	30.440	0.005	0.005	0.000	0.000	0.000	0.000
115	A	164	SER	0	-0.040	-0.038	32.007	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.015	-0.020	27.029	0.145	0.145	0.000	0.000	0.000	0.000
117	A	166	TRP	0	-0.065	-0.035	30.211	0.041	0.041	0.000	0.000	0.000	0.000
118	A	167	LEU	0	-0.026	-0.013	32.492	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	168	ALA	0	-0.023	-0.011	31.250	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	169	SER	0	-0.073	-0.041	29.241	0.230	0.230	0.000	0.000	0.000	0.000
121	A	170	HIS	0	-0.018	-0.013	29.611	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	171	PRO	0	0.061	0.040	34.338	-0.245	-0.245	0.000	0.000	0.000	0.000
123	A	172	GLU	-1	-0.847	-0.926	37.560	7.964	7.964	0.000	0.000	0.000	0.000
124	A	173	ASP	-1	-0.829	-0.885	35.825	8.495	8.495	0.000	0.000	0.000	0.000
125	A	174	PHE	0	-0.049	-0.026	36.212	-0.216	-0.216	0.000	0.000	0.000	0.000
126	A	175	GLY	0	0.068	0.016	41.414	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	176	SER	0	0.013	-0.011	45.217	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.903	-0.943	44.070	7.067	7.067	0.000	0.000	0.000	0.000
129	A	178	VAL	0	-0.003	0.005	41.709	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	179	LYS	1	0.828	0.901	44.969	-6.254	-6.254	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.033	0.015	47.697	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	181	GLN	0	0.011	-0.002	42.512	-0.103	-0.103	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.001	0.015	43.497	0.119	0.119	0.000	0.000	0.000	0.000
134	A	183	ASP	-1	-0.781	-0.868	44.541	6.382	6.382	0.000	0.000	0.000	0.000
135	A	184	ARG	1	0.736	0.844	43.651	-7.022	-7.022	0.000	0.000	0.000	0.000
136	A	185	LEU	0	0.018	0.015	38.810	0.055	0.055	0.000	0.000	0.000	0.000
137	A	186	GLU	-1	-0.826	-0.905	42.700	6.721	6.721	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.032	-0.033	44.684	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	188	PHE	0	0.038	0.017	39.123	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	189	LEU	0	-0.025	-0.005	38.893	0.045	0.045	0.000	0.000	0.000	0.000
141	A	190	LEU	0	-0.038	-0.021	42.854	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	191	ARG	1	0.722	0.835	45.605	-6.740	-6.740	0.000	0.000	0.000	0.000
143	A	192	THR	0	-0.022	-0.027	42.079	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	193	GLY	0	-0.044	-0.007	43.455	0.067	0.067	0.000	0.000	0.000	0.000
145	A	194	TYR	0	-0.038	-0.023	34.512	0.151	0.151	0.000	0.000	0.000	0.000
146	A	204	SER	0	0.035	0.013	36.782	0.055	0.055	0.000	0.000	0.000	0.000
147	A	205	ALA	0	0.046	0.018	38.557	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	206	ASP	-1	-0.787	-0.893	38.498	7.757	7.757	0.000	0.000	0.000	0.000
149	A	207	LEU	0	-0.024	0.007	35.943	0.016	0.016	0.000	0.000	0.000	0.000
150	A	208	ILE	0	0.015	0.009	38.788	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	209	ARG	1	0.788	0.875	40.268	-7.794	-7.794	0.000	0.000	0.000	0.000
152	A	210	ASN	0	0.006	-0.002	37.753	-0.239	-0.239	0.000	0.000	0.000	0.000
153	A	211	LEU	0	0.013	0.008	38.907	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	212	ARG	1	0.801	0.868	42.093	-6.773	-6.773	0.000	0.000	0.000	0.000
155	A	213	ALA	0	-0.035	0.005	43.707	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	214	ARG	1	0.770	0.884	40.984	-7.897	-7.897	0.000	0.000	0.000	0.000
157	A	231	ASP	-1	-0.952	-0.985	63.452	4.883	4.883	0.000	0.000	0.000	0.000
158	A	232	SER	0	-0.054	-0.022	63.266	0.026	0.026	0.000	0.000	0.000	0.000
159	A	233	PRO	0	-0.018	-0.008	60.798	0.055	0.055	0.000	0.000	0.000	0.000
160	A	234	ALA	0	0.018	0.014	57.328	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	235	ASP	-1	-0.728	-0.820	59.259	5.283	5.283	0.000	0.000	0.000	0.000
162	A	236	PRO	0	0.004	0.011	56.281	0.099	0.099	0.000	0.000	0.000	0.000
163	A	237	THR	0	-0.084	-0.093	55.750	0.091	0.091	0.000	0.000	0.000	0.000
164	A	238	ASP	-1	-0.826	-0.921	57.105	5.488	5.488	0.000	0.000	0.000	0.000
165	A	239	VAL	0	-0.036	-0.007	50.996	0.068	0.068	0.000	0.000	0.000	0.000
166	A	240	LEU	0	-0.052	-0.043	52.766	0.105	0.105	0.000	0.000	0.000	0.000
167	A	241	VAL	0	-0.002	0.017	54.981	0.028	0.028	0.000	0.000	0.000	0.000
168	A	242	PHE	0	0.034	0.028	51.230	0.040	0.040	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.013	0.011	48.595	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	244	ALA	0	0.011	-0.004	46.675	0.044	0.044	0.000	0.000	0.000	0.000
171	A	245	ASP	-1	-0.785	-0.886	43.510	7.094	7.094	0.000	0.000	0.000	0.000
172	A	246	HIS	0	0.009	-0.013	43.813	0.002	0.002	0.000	0.000	0.000	0.000
173	A	247	LEU	0	-0.019	-0.007	45.875	0.039	0.039	0.000	0.000	0.000	0.000
174	A	248	ALA	0	-0.002	-0.001	41.229	0.065	0.065	0.000	0.000	0.000	0.000
175	A	249	GLU	-1	-0.928	-0.959	40.875	7.801	7.801	0.000	0.000	0.000	0.000
176	A	250	GLN	0	-0.013	-0.008	41.917	0.042	0.042	0.000	0.000	0.000	0.000
177	A	251	LEU	0	-0.003	-0.003	42.735	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	252	THR	0	-0.010	-0.026	36.919	0.164	0.164	0.000	0.000	0.000	0.000
179	A	253	LEU	0	-0.035	-0.003	38.895	0.192	0.192	0.000	0.000	0.000	0.000
180	A	254	LEU	0	0.008	0.016	40.643	0.081	0.081	0.000	0.000	0.000	0.000
181	A	255	ASP	-1	-0.796	-0.877	38.607	7.910	7.910	0.000	0.000	0.000	0.000
182	A	256	ALA	0	0.005	-0.004	36.242	0.212	0.212	0.000	0.000	0.000	0.000
183	A	257	GLU	-1	-0.909	-0.958	36.815	7.615	7.615	0.000	0.000	0.000	0.000
184	A	258	LEU	0	-0.020	-0.003	39.022	0.033	0.033	0.000	0.000	0.000	0.000
185	A	259	PHE	0	-0.013	-0.020	30.210	0.164	0.164	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.038	-0.033	32.553	0.313	0.313	0.000	0.000	0.000	0.000
187	A	261	ASN	0	-0.059	-0.029	35.319	0.012	0.012	0.000	0.000	0.000	0.000
188	A	262	LEU	0	-0.055	-0.017	33.099	-0.136	-0.136	0.000	0.000	0.000	0.000
189	A	263	ILE	0	0.044	0.022	34.774	0.231	0.231	0.000	0.000	0.000	0.000
190	A	264	PRO	0	0.008	-0.012	30.425	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	265	SER	0	0.061	0.027	32.590	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	266	GLN	0	0.046	0.022	33.633	-0.204	-0.204	0.000	0.000	0.000	0.000
193	A	267	CYS	0	-0.047	-0.024	33.117	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	268	LEU	0	-0.005	0.011	30.714	0.087	0.087	0.000	0.000	0.000	0.000
195	A	269	GLY	0	0.047	0.026	34.258	-0.264	-0.264	0.000	0.000	0.000	0.000
196	A	270	GLY	0	0.051	0.028	36.273	-0.238	-0.238	0.000	0.000	0.000	0.000
197	A	271	LEU	0	-0.074	-0.028	36.551	-0.170	-0.170	0.000	0.000	0.000	0.000
198	A	272	TRP	0	-0.072	-0.043	38.219	-0.437	-0.437	0.000	0.000	0.000	0.000
199	A	283	LEU	0	0.041	0.022	43.247	-0.059	-0.059	0.000	0.000	0.000	0.000
200	A	284	CYS	0	0.012	0.022	40.382	0.116	0.116	0.000	0.000	0.000	0.000
201	A	285	PRO	0	-0.002	-0.014	42.038	0.013	0.013	0.000	0.000	0.000	0.000
202	A	286	SER	0	0.033	0.023	38.669	0.020	0.020	0.000	0.000	0.000	0.000
203	A	287	VAL	0	0.054	0.031	37.274	0.023	0.023	0.000	0.000	0.000	0.000
204	A	288	ARG	1	0.929	0.950	39.781	-6.971	-6.971	0.000	0.000	0.000	0.000
205	A	289	ALA	0	-0.003	0.016	42.847	-0.140	-0.140	0.000	0.000	0.000	0.000
206	A	290	THR	0	0.044	0.019	37.696	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	291	VAL	0	-0.019	-0.017	40.673	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	292	THR	0	-0.040	-0.029	42.645	-0.175	-0.175	0.000	0.000	0.000	0.000
209	A	293	GLN	0	-0.020	-0.010	42.776	-0.307	-0.307	0.000	0.000	0.000	0.000
210	A	294	PHE	0	-0.017	-0.001	40.019	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	295	ASN	0	0.027	-0.005	43.319	0.036	0.036	0.000	0.000	0.000	0.000
212	A	296	LYS	1	0.949	0.989	46.733	-6.624	-6.624	0.000	0.000	0.000	0.000
213	A	297	VAL	0	0.020	0.019	43.839	-0.143	-0.143	0.000	0.000	0.000	0.000
214	A	298	ALA	0	0.010	0.001	45.748	-0.089	-0.089	0.000	0.000	0.000	0.000
215	A	299	GLY	0	0.022	-0.002	47.364	-0.120	-0.120	0.000	0.000	0.000	0.000
216	A	300	ALA	0	0.007	0.002	49.499	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	301	VAL	0	0.006	0.035	47.178	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	302	VAL	0	-0.007	-0.010	50.576	-0.131	-0.131	0.000	0.000	0.000	0.000
219	A	303	SER	0	-0.046	-0.034	52.955	-0.119	-0.119	0.000	0.000	0.000	0.000
220	A	304	SER	0	0.006	-0.008	52.932	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	305	VAL	0	0.004	0.002	52.163	-0.107	-0.107	0.000	0.000	0.000	0.000
222	A	306	LEU	0	-0.004	-0.002	55.403	-0.114	-0.114	0.000	0.000	0.000	0.000
223	A	307	GLY	0	0.008	0.006	58.081	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	308	ALA	0	-0.061	-0.034	59.156	-0.120	-0.120	0.000	0.000	0.000	0.000
225	A	309	THR	0	0.048	0.039	58.999	0.095	0.095	0.000	0.000	0.000	0.000
226	A	310	SER	0	-0.012	-0.019	59.174	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	311	ILE	0	-0.015	-0.014	61.053	0.011	0.011	0.000	0.000	0.000	0.000
228	A	312	GLY	0	0.018	-0.001	63.334	-0.083	-0.083	0.000	0.000	0.000	0.000
229	A	313	GLU	-1	-0.911	-0.952	61.058	5.286	5.286	0.000	0.000	0.000	0.000
230	A	314	GLY	0	-0.015	0.010	61.679	0.054	0.054	0.000	0.000	0.000	0.000
231	A	315	PRO	0	-0.029	-0.038	62.530	0.025	0.025	0.000	0.000	0.000	0.000
232	A	316	ARG	1	0.788	0.850	63.600	-4.764	-4.764	0.000	0.000	0.000	0.000
233	A	317	GLU	-1	-0.753	-0.820	64.942	4.842	4.842	0.000	0.000	0.000	0.000
234	A	318	VAL	0	0.020	0.011	62.051	0.085	0.085	0.000	0.000	0.000	0.000
235	A	319	THR	0	-0.011	0.002	64.147	-0.099	-0.099	0.000	0.000	0.000	0.000
236	A	320	VAL	0	0.009	-0.003	63.180	0.098	0.098	0.000	0.000	0.000	0.000
237	A	321	ARG	1	0.839	0.915	62.055	-5.282	-5.282	0.000	0.000	0.000	0.000
238	A	322	PRO	0	-0.024	-0.012	64.583	0.038	0.038	0.000	0.000	0.000	0.000
239	A	323	LEU	0	0.002	0.001	59.821	0.021	0.021	0.000	0.000	0.000	0.000
240	A	324	ARG	1	0.947	0.965	63.419	-4.857	-4.857	0.000	0.000	0.000	0.000
241	A	325	PRO	0	0.086	0.035	60.761	0.062	0.062	0.000	0.000	0.000	0.000
242	A	326	PRO	0	0.022	0.016	59.645	0.082	0.082	0.000	0.000	0.000	0.000
243	A	327	GLN	0	-0.022	0.001	59.753	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	328	ARG	1	0.860	0.932	57.367	-5.275	-5.275	0.000	0.000	0.000	0.000
245	A	329	ALA	0	0.048	0.027	55.297	0.107	0.107	0.000	0.000	0.000	0.000
246	A	330	ARG	1	0.782	0.873	54.027	-5.584	-5.584	0.000	0.000	0.000	0.000
247	A	331	LEU	0	-0.003	0.009	53.683	0.096	0.096	0.000	0.000	0.000	0.000
248	A	332	LEU	0	0.012	0.015	51.237	0.124	0.124	0.000	0.000	0.000	0.000
249	A	333	GLU	-1	-0.755	-0.848	49.630	6.220	6.220	0.000	0.000	0.000	0.000
250	A	334	LYS	1	0.766	0.889	48.777	-6.061	-6.061	0.000	0.000	0.000	0.000
251	A	335	TRP	0	0.059	0.011	46.482	0.208	0.208	0.000	0.000	0.000	0.000
252	A	336	ILE	0	-0.034	-0.014	44.782	0.192	0.192	0.000	0.000	0.000	0.000
253	A	337	ARG	1	0.865	0.936	43.601	-7.060	-7.060	0.000	0.000	0.000	0.000
254	A	338	VAL	0	0.031	0.013	43.646	0.163	0.163	0.000	0.000	0.000	0.000
255	A	339	ALA	0	0.025	0.014	41.391	0.187	0.187	0.000	0.000	0.000	0.000
256	A	340	GLU	-1	-0.793	-0.866	39.059	8.539	8.539	0.000	0.000	0.000	0.000
257	A	341	GLU	-1	-0.845	-0.934	38.753	7.962	7.962	0.000	0.000	0.000	0.000
258	A	342	CYS	0	-0.050	-0.014	38.677	0.152	0.152	0.000	0.000	0.000	0.000
259	A	343	ARG	1	0.791	0.861	34.044	-8.565	-8.565	0.000	0.000	0.000	0.000
260	A	344	LEU	0	-0.070	-0.026	34.146	0.397	0.397	0.000	0.000	0.000	0.000
261	A	345	LEU	0	0.017	0.023	34.354	0.253	0.253	0.000	0.000	0.000	0.000
262	A	346	ARG	1	0.789	0.888	25.932	-11.432	-11.432	0.000	0.000	0.000	0.000
263	A	347	ASN	0	0.024	0.009	32.784	0.310	0.310	0.000	0.000	0.000	0.000
264	A	348	PHE	0	0.023	-0.020	29.788	-0.241	-0.241	0.000	0.000	0.000	0.000
265	A	349	SER	0	-0.011	0.007	34.774	-0.166	-0.166	0.000	0.000	0.000	0.000
266	A	350	SER	0	0.070	-0.010	37.179	-0.265	-0.265	0.000	0.000	0.000	0.000
267	A	351	VAL	0	-0.067	-0.011	36.479	-0.179	-0.179	0.000	0.000	0.000	0.000
268	A	352	TYR	0	-0.009	0.000	37.372	-0.192	-0.192	0.000	0.000	0.000	0.000
269	A	353	ALA	0	0.018	0.027	39.336	-0.190	-0.190	0.000	0.000	0.000	0.000
270	A	354	VAL	0	0.021	0.001	42.543	-0.204	-0.204	0.000	0.000	0.000	0.000
271	A	355	VAL	0	-0.008	-0.007	39.781	-0.194	-0.194	0.000	0.000	0.000	0.000
272	A	356	SER	0	-0.045	-0.027	42.329	-0.162	-0.162	0.000	0.000	0.000	0.000
273	A	357	ALA	0	0.006	0.004	44.028	-0.168	-0.168	0.000	0.000	0.000	0.000
274	A	358	LEU	0	-0.058	-0.031	45.622	-0.177	-0.177	0.000	0.000	0.000	0.000
275	A	359	GLN	0	-0.033	-0.037	41.894	-0.092	-0.092	0.000	0.000	0.000	0.000
276	A	360	SER	0	0.017	0.032	47.340	-0.105	-0.105	0.000	0.000	0.000	0.000
277	A	361	SER	0	0.021	0.004	49.436	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	362	PRO	0	-0.011	-0.006	52.624	-0.074	-0.074	0.000	0.000	0.000	0.000
279	A	363	ILE	0	0.037	0.016	51.354	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	364	HIS	0	0.033	0.031	50.549	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	365	ARG	1	0.851	0.891	52.424	-5.448	-5.448	0.000	0.000	0.000	0.000
282	A	366	LEU	0	-0.036	0.026	55.285	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	367	ARG	1	0.856	0.910	52.102	-5.963	-5.963	0.000	0.000	0.000	0.000
284	A	368	ALA	0	-0.009	0.003	57.283	0.017	0.017	0.000	0.000	0.000	0.000
285	A	369	ALA	0	-0.008	-0.006	56.622	0.014	0.014	0.000	0.000	0.000	0.000
286	A	370	TRP	0	-0.027	-0.034	48.353	0.097	0.097	0.000	0.000	0.000	0.000
287	A	371	GLY	0	-0.040	-0.010	54.012	0.088	0.088	0.000	0.000	0.000	0.000
288	A	372	GLU	-1	-0.883	-0.955	56.703	5.344	5.344	0.000	0.000	0.000	0.000
289	A	373	THR	0	-0.063	-0.027	50.885	0.049	0.049	0.000	0.000	0.000	0.000
290	A	374	THR	0	-0.022	-0.038	51.652	0.079	0.079	0.000	0.000	0.000	0.000
291	A	375	ARG	1	0.954	0.965	47.895	-6.488	-6.488	0.000	0.000	0.000	0.000
292	A	376	ASP	-1	-0.830	-0.905	45.868	7.185	7.185	0.000	0.000	0.000	0.000
293	A	377	SER	0	0.065	0.033	46.075	0.210	0.210	0.000	0.000	0.000	0.000
294	A	378	LEU	0	0.011	0.003	46.324	0.140	0.140	0.000	0.000	0.000	0.000
295	A	379	ARG	1	0.818	0.915	43.220	-7.067	-7.067	0.000	0.000	0.000	0.000
296	A	380	VAL	0	0.011	0.015	41.732	0.185	0.185	0.000	0.000	0.000	0.000
297	A	381	PHE	0	0.056	0.016	41.497	0.183	0.183	0.000	0.000	0.000	0.000
298	A	382	SER	0	-0.020	-0.028	42.289	0.078	0.078	0.000	0.000	0.000	0.000
299	A	383	SER	0	-0.044	-0.024	37.595	0.226	0.226	0.000	0.000	0.000	0.000
300	A	384	LEU	0	0.023	-0.002	37.490	0.237	0.237	0.000	0.000	0.000	0.000
301	A	385	CYS	0	-0.059	-0.023	38.330	0.060	0.060	0.000	0.000	0.000	0.000
302	A	386	GLN	0	-0.066	-0.030	35.850	0.199	0.199	0.000	0.000	0.000	0.000
303	A	387	ILE	0	-0.014	0.016	32.665	0.269	0.269	0.000	0.000	0.000	0.000
304	A	388	PHE	0	-0.008	-0.002	33.664	0.274	0.274	0.000	0.000	0.000	0.000
305	A	397	SER	0	0.027	0.007	29.419	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	398	ARG	1	0.707	0.829	24.924	-11.721	-11.721	0.000	0.000	0.000	0.000
307	A	399	GLU	-1	-0.823	-0.919	24.096	11.963	11.963	0.000	0.000	0.000	0.000
308	A	400	LEU	0	-0.003	0.010	24.297	0.459	0.459	0.000	0.000	0.000	0.000
309	A	401	LEU	0	-0.022	0.005	25.936	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	402	THR	0	-0.022	-0.010	19.654	0.457	0.457	0.000	0.000	0.000	0.000
311	A	427	GLY	0	0.059	0.040	29.786	0.003	0.003	0.000	0.000	0.000	0.000
312	A	428	VAL	0	-0.083	-0.058	28.106	0.219	0.219	0.000	0.000	0.000	0.000
313	A	429	VAL	0	0.055	0.023	31.000	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	430	PRO	0	-0.008	0.007	30.194	-0.079	-0.079	0.000	0.000	0.000	0.000
315	A	431	TYR	0	0.050	0.019	32.253	-0.303	-0.303	0.000	0.000	0.000	0.000
316	A	432	LEU	0	0.019	0.003	33.477	0.184	0.184	0.000	0.000	0.000	0.000
317	A	433	GLY	0	0.034	0.014	34.577	0.083	0.083	0.000	0.000	0.000	0.000
318	A	434	THR	0	-0.005	-0.003	30.747	-0.157	-0.157	0.000	0.000	0.000	0.000
319	A	435	PHE	0	0.023	0.013	26.692	0.085	0.085	0.000	0.000	0.000	0.000
320	A	436	LEU	0	-0.005	0.015	31.655	0.059	0.059	0.000	0.000	0.000	0.000
321	A	437	LYS	1	0.913	0.957	33.430	-9.346	-9.346	0.000	0.000	0.000	0.000
322	A	438	ASP	-1	-0.827	-0.928	29.063	10.668	10.668	0.000	0.000	0.000	0.000
323	A	439	LEU	0	-0.009	-0.012	29.581	0.121	0.121	0.000	0.000	0.000	0.000
324	A	440	VAL	0	0.027	0.013	31.931	-0.079	-0.079	0.000	0.000	0.000	0.000
325	A	441	MET	0	-0.066	-0.018	31.725	-0.160	-0.160	0.000	0.000	0.000	0.000
326	A	442	LEU	0	-0.004	0.002	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	443	ASP	-1	-0.845	-0.924	30.928	8.712	8.712	0.000	0.000	0.000	0.000
328	A	444	ALA	0	-0.001	0.002	33.846	-0.112	-0.112	0.000	0.000	0.000	0.000
329	A	445	ALA	0	-0.055	-0.016	31.562	-0.121	-0.121	0.000	0.000	0.000	0.000
330	A	446	SER	0	-0.074	-0.040	30.280	0.294	0.294	0.000	0.000	0.000	0.000
331	A	447	LYS	1	0.831	0.902	32.389	-8.709	-8.709	0.000	0.000	0.000	0.000
332	A	448	ASP	-1	-0.742	-0.849	32.773	9.100	9.100	0.000	0.000	0.000	0.000
333	A	449	GLU	-1	-0.936	-0.961	34.208	8.089	8.089	0.000	0.000	0.000	0.000
334	A	450	LEU	0	-0.039	-0.022	30.543	0.013	0.013	0.000	0.000	0.000	0.000
335	A	451	GLU	-1	-0.786	-0.890	35.136	8.151	8.151	0.000	0.000	0.000	0.000
336	A	452	ASN	0	-0.039	-0.014	34.217	-0.165	-0.165	0.000	0.000	0.000	0.000
337	A	453	GLY	0	0.044	0.033	38.048	-0.087	-0.087	0.000	0.000	0.000	0.000
338	A	454	TYR	0	-0.065	-0.017	31.642	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	455	ILE	0	0.067	0.029	32.186	0.098	0.098	0.000	0.000	0.000	0.000
340	A	456	ASN	0	-0.013	-0.030	29.305	0.535	0.535	0.000	0.000	0.000	0.000
341	A	457	PHE	0	-0.005	-0.012	24.591	0.153	0.153	0.000	0.000	0.000	0.000
342	A	458	ASP	-1	-0.857	-0.929	23.612	12.741	12.741	0.000	0.000	0.000	0.000
343	A	459	LYS	1	0.749	0.874	25.709	-8.722	-8.722	0.000	0.000	0.000	0.000
344	A	460	ARG	1	0.835	0.898	27.647	-9.256	-9.256	0.000	0.000	0.000	0.000
345	A	461	ARG	1	0.767	0.852	20.739	-12.937	-12.937	0.000	0.000	0.000	0.000
346	A	462	LYS	1	0.869	0.936	23.332	-11.526	-11.526	0.000	0.000	0.000	0.000
347	A	463	GLU	-1	-0.783	-0.893	24.639	9.914	9.914	0.000	0.000	0.000	0.000
348	A	464	PHE	0	0.022	0.008	21.300	0.076	0.076	0.000	0.000	0.000	0.000
349	A	465	ALA	0	-0.002	0.004	21.424	0.237	0.237	0.000	0.000	0.000	0.000
350	A	466	ILE	0	0.036	0.034	22.871	0.251	0.251	0.000	0.000	0.000	0.000
351	A	467	LEU	0	-0.011	-0.007	25.777	-0.089	-0.089	0.000	0.000	0.000	0.000
352	A	468	SER	0	-0.061	-0.043	21.879	0.168	0.168	0.000	0.000	0.000	0.000
353	A	469	GLU	-1	-0.793	-0.859	22.802	13.327	13.327	0.000	0.000	0.000	0.000
354	A	470	LEU	0	0.043	0.015	24.543	-0.131	-0.131	0.000	0.000	0.000	0.000
355	A	471	LEU	0	0.014	0.017	25.231	-0.141	-0.141	0.000	0.000	0.000	0.000
356	A	472	ARG	1	0.809	0.875	21.091	-13.957	-13.957	0.000	0.000	0.000	0.000
357	A	473	LEU	0	0.019	0.011	24.100	0.014	0.014	0.000	0.000	0.000	0.000
358	A	474	GLN	0	-0.008	-0.011	27.050	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	475	LYS	1	0.776	0.863	22.405	-13.695	-13.695	0.000	0.000	0.000	0.000
360	A	476	GLU	-1	-0.840	-0.885	24.222	12.914	12.914	0.000	0.000	0.000	0.000
361	A	477	CYS	0	-0.072	-0.004	27.588	-0.339	-0.339	0.000	0.000	0.000	0.000
362	A	478	ARG	1	0.919	0.956	29.320	-10.601	-10.601	0.000	0.000	0.000	0.000
363	A	479	GLY	0	-0.010	0.012	30.536	-0.087	-0.087	0.000	0.000	0.000	0.000
364	A	480	TYR	0	-0.048	-0.048	31.393	-0.024	-0.024	0.000	0.000	0.000	0.000
365	A	481	ASP	-1	-0.832	-0.875	34.812	8.009	8.009	0.000	0.000	0.000	0.000
366	A	482	LEU	0	0.003	-0.004	37.688	-0.044	-0.044	0.000	0.000	0.000	0.000
367	A	483	ARG	1	0.844	0.895	40.458	-7.729	-7.729	0.000	0.000	0.000	0.000
368	A	484	PRO	0	0.037	0.024	44.113	-0.034	-0.034	0.000	0.000	0.000	0.000
369	A	485	ASN	0	0.006	0.002	47.027	-0.218	-0.218	0.000	0.000	0.000	0.000
370	A	486	SER	0	0.029	-0.022	49.451	0.031	0.031	0.000	0.000	0.000	0.000
371	A	487	ASP	-1	-0.862	-0.900	52.711	5.785	5.785	0.000	0.000	0.000	0.000
372	A	488	ILE	0	-0.003	-0.004	48.551	-0.036	-0.036	0.000	0.000	0.000	0.000
373	A	489	GLN	0	-0.004	-0.011	46.510	-0.070	-0.070	0.000	0.000	0.000	0.000
374	A	490	GLN	0	-0.009	-0.005	51.065	-0.082	-0.082	0.000	0.000	0.000	0.000
375	A	491	TRP	0	-0.050	-0.038	50.323	0.023	0.023	0.000	0.000	0.000	0.000
376	A	492	LEU	0	-0.019	-0.024	47.774	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	493	GLN	0	-0.085	-0.039	50.668	-0.098	-0.098	0.000	0.000	0.000	0.000
378	A	494	GLY	0	0.029	0.031	53.738	-0.061	-0.061	0.000	0.000	0.000	0.000
379	A	495	LEU	0	-0.013	0.006	52.238	-0.103	-0.103	0.000	0.000	0.000	0.000
380	A	496	GLN	0	-0.029	-0.025	55.470	0.028	0.028	0.000	0.000	0.000	0.000
381	A	497	PRO	0	-0.007	-0.005	52.808	-0.071	-0.071	0.000	0.000	0.000	0.000
382	A	498	LEU	0	-0.023	-0.011	55.411	-0.077	-0.077	0.000	0.000	0.000	0.000
383	A	499	THR	0	0.069	0.035	54.907	0.101	0.101	0.000	0.000	0.000	0.000
384	A	500	GLU	-1	-0.850	-0.919	52.020	6.026	6.026	0.000	0.000	0.000	0.000
385	A	501	ALA	0	-0.027	-0.016	55.274	-0.056	-0.056	0.000	0.000	0.000	0.000
386	A	502	GLN	0	0.021	0.027	58.987	0.015	0.015	0.000	0.000	0.000	0.000
387	A	503	SER	0	-0.005	-0.022	55.681	-0.037	-0.037	0.000	0.000	0.000	0.000
388	A	504	HIS	0	0.005	0.002	57.459	0.033	0.033	0.000	0.000	0.000	0.000
389	A	505	ARG	1	0.861	0.929	58.643	-4.929	-4.929	0.000	0.000	0.000	0.000
390	A	506	VAL	0	0.055	0.021	60.628	-0.051	-0.051	0.000	0.000	0.000	0.000
391	A	507	SER	0	-0.009	-0.012	58.165	-0.032	-0.032	0.000	0.000	0.000	0.000
392	A	508	CYS	0	-0.108	-0.055	60.180	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	509	GLU	-1	-0.841	-0.891	63.089	4.779	4.779	0.000	0.000	0.000	0.000
394	A	510	VAL	0	-0.046	-0.028	60.823	-0.059	-0.059	0.000	0.000	0.000	0.000
395	A	511	GLU	-1	-0.810	-0.904	59.667	5.452	5.452	0.000	0.000	0.000	0.000
396	A	512	PRO	0	-0.026	0.016	62.558	0.067	0.067	0.000	0.000	0.000	0.000

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