FMO DATABASE

FMODB ID: 3779L

Calculation Name: 3MOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MOI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6562728.87099
FMO2-HF: Nuclear repulsion	6410182.603725
FMO2-HF: Total energy	-152546.267265
FMO2-MP2: Total energy	-152981.355595

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:1:MET)

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

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.
-1.633	1.231	0.089	-0.951	-2.002	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.010

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	3	ILE	0	0.012	0.018	3.521	0.177	1.910	0.003	-0.709	-1.027	0.000
4	A	4	ARG	1	0.841	0.911	6.101	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.070	0.028	8.584	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.047	0.019	12.029	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.059	-0.028	15.725	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.036	0.002	17.989	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.010	0.003	20.899	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.033	-0.026	21.703	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.020	24.535	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.032	-0.016	25.214	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.027	0.008	22.234	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.092	0.044	20.506	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.016	-0.027	20.450	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.051	-0.023	22.396	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.059	-0.028	21.064	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.006	0.017	13.271	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.059	0.022	16.718	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.046	-0.016	16.965	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.010	-0.004	15.893	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.009	-0.005	11.897	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.906	0.968	12.574	0.081	0.081	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.072	-0.051	12.986	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.032	-0.001	7.559	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.001	0.008	8.013	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.841	-0.949	4.270	-1.219	-0.842	-0.001	-0.036	-0.340	0.000
28	A	28	ALA	0	-0.040	-0.021	5.595	-0.672	-0.672	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.001	0.015	8.391	0.136	0.136	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.006	-0.004	10.748	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.026	-0.012	12.157	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.050	0.010	14.720	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.027	-0.112	17.960	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.008	0.002	20.609	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.784	-0.899	23.509	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.039	0.017	26.506	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.056	-0.019	29.896	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.903	-0.968	30.332	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.839	-0.916	31.289	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.073	-0.046	27.368	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.939	0.990	26.274	0.041	0.041	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.893	-0.936	26.426	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.821	0.909	27.803	0.045	0.045	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.012	-0.012	19.849	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.055	0.022	23.237	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.900	0.940	23.479	0.042	0.042	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.956	-0.974	23.002	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.060	-0.043	17.971	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.018	0.018	19.037	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.065	-0.023	17.374	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.004	0.011	18.843	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.018	-0.017	21.178	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.029	-0.004	20.984	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.008	-0.001	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.023	-0.077	26.677	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.014	-0.029	19.723	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.018	0.005	22.558	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.829	-0.853	23.793	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.076	0.119	18.870	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.065	-0.023	18.350	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.037	0.001	19.506	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.038	-0.014	21.020	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.038	-0.010	15.151	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.013	-0.001	12.238	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.055	-0.018	11.616	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.781	-0.887	7.293	0.284	0.284	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.010	-0.001	9.816	0.055	0.055	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.005	-0.007	11.589	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.123	-0.129	14.517	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.008	-0.001	15.910	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.024	-0.015	19.478	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.054	-0.055	21.966	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.011	-0.008	25.079	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.034	-0.007	27.032	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.007	0.001	28.091	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.023	0.014	27.284	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	HIS	1	0.808	0.922	24.263	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.045	0.027	24.206	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.959	-0.983	25.247	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.088	0.067	22.273	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.032	0.009	19.945	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.026	-0.009	20.929	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.023	0.003	22.714	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.008	-0.020	17.385	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.008	-0.007	18.208	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-1.001	-0.997	19.241	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.066	-0.036	18.562	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.005	0.013	16.471	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.061	-0.018	13.497	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.068	0.044	9.338	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.016	-0.010	12.558	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.022	0.008	11.194	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.039	0.010	15.055	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.868	-0.869	18.889	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.873	0.979	21.350	0.064	0.064	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	-0.037	24.264	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.052	0.035	22.264	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.065	0.024	24.992	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.026	-0.020	28.383	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.016	0.020	31.234	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.972	0.979	31.047	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.835	-0.902	31.070	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.938	-0.987	29.031	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.023	-0.045	26.782	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.807	-0.873	26.560	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.978	0.980	27.510	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.078	-0.015	23.235	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.009	0.007	22.793	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.953	-0.977	23.047	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.053	-0.025	23.107	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.021	0.014	17.603	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.809	-0.886	19.115	0.039	0.039	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.901	0.954	20.823	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.006	0.000	18.810	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.036	-0.002	17.409	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.060	-0.015	14.054	0.037	0.037	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.019	0.001	10.490	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.025	-0.010	13.323	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.025	0.012	12.512	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.009	-0.004	15.401	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.018	-0.036	17.727	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.028	0.021	17.702	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.023	0.026	18.926	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.815	0.872	20.694	0.058	0.058	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.014	-0.023	21.434	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.006	-0.015	15.559	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.796	-0.868	18.263	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.071	0.040	18.224	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.002	0.026	20.215	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.000	0.008	22.474	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.976	0.995	13.692	0.076	0.076	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.038	-0.053	20.794	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.003	-0.002	22.987	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.902	0.954	20.654	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.058	-0.032	21.389	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	-0.007	23.238	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.048	0.027	26.923	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.058	-0.042	20.964	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.864	-0.866	25.960	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.025	0.020	27.130	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.115	-0.119	30.735	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.047	-0.037	31.724	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.035	0.039	33.644	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.909	0.934	33.488	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.009	-0.013	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.018	0.011	34.434	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.023	-0.024	36.885	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.020	0.013	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.018	-0.009	35.130	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.012	0.013	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.006	-0.012	34.591	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.021	-0.008	31.886	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.035	-0.011	35.530	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.033	0.024	34.809	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.784	-0.894	36.382	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.016	-0.020	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.037	-0.010	36.177	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.097	-0.095	39.014	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.898	0.948	31.395	0.034	0.034	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.026	-0.025	36.349	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.751	0.884	32.370	0.030	0.030	0.000	0.000	0.000	0.000
162	A	162	ARG	1	1.005	1.003	32.193	0.037	0.037	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.041	0.026	38.110	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.863	-0.949	36.036	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.855	-0.944	33.567	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.082	-0.045	36.869	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.783	-0.874	39.275	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.007	-0.023	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.081	-0.044	37.873	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.919	0.963	37.161	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.007	0.006	33.812	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.007	0.013	33.710	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.059	0.029	36.020	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.046	-0.031	34.469	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.037	0.018	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.059	0.029	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.082	-0.072	29.703	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.071	-0.009	29.760	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.067	0.040	30.058	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.032	0.024	27.188	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.039	0.035	24.192	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.004	0.001	26.891	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.044	0.016	28.450	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.827	-0.912	23.440	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.013	-0.032	24.660	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.017	-0.001	25.913	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.879	0.937	25.378	0.022	0.022	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.045	-0.019	21.420	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.036	-0.022	23.781	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.003	-0.006	26.169	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.036	-0.009	25.338	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.017	26.213	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.923	0.977	29.161	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.008	-0.006	30.417	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	-0.018	32.872	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.038	0.032	36.058	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.003	0.007	36.340	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.925	0.993	38.984	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.001	-0.020	39.534	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.024	0.006	41.634	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.019	-0.036	40.167	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.042	0.021	42.848	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.954	0.963	43.170	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.032	-0.026	45.180	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.785	-0.840	45.659	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.003	-0.001	46.696	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.930	0.958	48.183	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.768	0.878	40.128	0.021	0.021	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.027	0.048	43.713	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.020	-0.032	39.087	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.864	-0.902	38.985	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.021	0.000	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.025	-0.027	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.034	-0.009	38.135	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.003	0.018	39.685	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.029	-0.005	37.509	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.009	0.013	39.012	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.025	-0.027	32.866	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.042	0.012	36.921	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.037	-0.029	31.934	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.895	-0.953	31.514	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.900	-0.956	34.796	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.013	-0.003	36.489	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.023	0.027	35.205	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.065	-0.028	37.021	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.020	0.013	33.888	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.002	0.013	35.859	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.039	-0.006	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.010	0.003	36.268	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.008	-0.046	33.138	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.015	-0.016	37.439	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.062	0.026	38.397	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.019	-0.014	39.004	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.811	-0.922	40.946	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.022	0.008	41.972	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.006	-0.004	40.889	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.777	-0.877	37.745	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.037	0.033	36.366	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.815	-0.923	33.934	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.965	-0.971	36.263	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.044	-0.028	38.413	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.063	-0.042	30.756	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.017	-0.003	33.208	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	TRP	0	0.018	0.029	35.874	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.006	0.021	29.232	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.001	-0.005	30.661	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.846	-0.894	27.201	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.004	-0.008	25.520	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.067	0.031	25.455	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.834	0.914	24.950	0.057	0.057	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.032	0.011	29.620	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.800	0.889	33.195	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.014	-0.011	35.525	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.026	0.011	39.124	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.029	-0.031	40.557	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.097	0.062	42.348	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.057	-0.028	43.932	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.039	0.012	41.733	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.018	0.007	39.394	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.951	0.964	41.237	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.837	0.925	44.544	0.016	0.016	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.005	-0.004	41.065	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.004	-0.002	40.859	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.915	0.971	44.806	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.047	-0.040	47.907	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.050	0.015	44.180	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.894	-0.938	46.938	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.012	-0.015	46.881	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.875	-0.935	43.093	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.731	-0.860	40.512	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.022	0.003	38.914	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.841	-0.925	37.952	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.007	0.010	38.326	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.867	0.954	31.404	0.036	0.036	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.857	0.904	33.548	0.030	0.030	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.030	-0.001	33.685	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.945	0.970	34.547	0.030	0.030	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.045	-0.048	30.122	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.047	0.035	29.237	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.032	0.013	24.458	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.016	0.009	28.281	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.021	0.025	30.099	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.014	-0.022	31.490	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.066	-0.042	28.829	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.030	0.033	27.036	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.958	0.981	28.206	0.044	0.044	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.023	-0.019	24.646	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.084	-0.013	20.233	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.695	-0.845	21.680	-0.078	-0.078	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.018	0.024	24.421	0.007	0.007	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.036	-0.044	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.047	0.012	17.641	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.030	-0.016	21.294	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.949	-0.970	23.930	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.783	0.918	20.392	0.075	0.075	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.983	0.994	25.367	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.014	-0.006	21.448	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.086	-0.024	22.067	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	HIS	1	0.863	0.933	25.144	0.031	0.031	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.007	-0.013	27.303	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.014	0.018	29.258	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.034	-0.007	31.776	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.003	-0.019	27.409	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.023	-0.011	32.382	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.003	-0.002	30.407	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.009	0.009	33.801	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.051	-0.038	33.559	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.882	-0.921	36.263	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	HIS	0	0.002	0.006	36.930	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.020	-0.017	35.033	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.849	-0.898	36.226	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.042	-0.026	30.044	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.901	0.943	32.325	0.008	0.008	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.006	0.017	28.271	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.034	-0.039	28.901	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.016	-0.013	28.350	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.862	-0.942	26.785	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.027	-0.014	25.521	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.046	-0.016	26.357	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.025	-0.008	28.885	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.003	-0.017	31.332	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.033	-0.035	33.817	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.043	0.017	37.563	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.863	-0.932	38.585	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.967	-0.975	40.366	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.058	-0.021	41.197	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.074	-0.040	36.372	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.986	0.996	30.954	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.868	-0.917	29.942	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.053	-0.016	25.599	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.026	0.012	24.006	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.026	0.000	21.830	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.065	-0.027	16.909	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.013	0.007	14.863	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.049	0.027	13.750	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.849	0.923	6.573	-0.447	-0.447	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.017	0.015	11.496	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.062	-0.031	13.049	0.038	0.038	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.019	-0.006	15.648	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.005	-0.028	17.353	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.016	-0.006	16.231	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.008	0.006	12.799	-0.039	-0.039	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.818	-0.911	11.736	-0.217	-0.217	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.021	-0.024	12.602	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.043	-0.018	7.919	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.814	-0.902	7.936	-0.609	-0.609	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.762	-0.866	8.424	-0.123	-0.123	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.031	0.006	8.388	0.043	0.043	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.764	0.894	2.906	0.777	1.366	0.085	-0.175	-0.499	-0.001
350	A	350	ASP	-1	-0.860	-0.939	5.281	-0.049	-0.049	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.001	0.007	7.393	0.155	0.155	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.078	-0.043	5.571	0.117	0.117	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.065	-0.039	3.712	0.158	0.323	0.002	-0.031	-0.136	0.000
354	A	354	GLY	0	-0.018	0.003	5.540	-0.104	-0.104	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.076	-0.024	6.853	-0.033	-0.033	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.015	-0.034	9.430	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	PRO	0	-0.019	0.004	11.264	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.033	0.017	13.173	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.040	-0.008	14.234	0.014	0.014	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.830	0.904	16.716	0.084	0.084	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.754	-0.890	17.702	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.023	-0.001	18.575	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.819	0.877	21.362	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	364	TRP	0	-0.012	0.016	21.318	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.049	0.014	22.531	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.814	0.895	24.034	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.794	-0.850	26.639	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.029	-0.014	25.767	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.064	-0.014	28.129	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.916	-0.989	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.012	0.015	31.012	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	CYS	0	-0.051	-0.025	30.837	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.025	-0.020	33.770	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.048	0.034	35.956	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.022	-0.010	35.920	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.029	-0.020	37.537	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.910	-0.954	40.203	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	SER	0	-0.018	-0.022	41.471	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.023	-0.002	42.666	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.061	-0.014	44.344	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	THR	0	-0.021	-0.021	45.723	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.018	0.004	47.130	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.892	0.959	46.966	0.004	0.004	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.051	-0.030	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.005	-0.002	39.822	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.848	-0.932	40.283	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.775	0.873	30.713	0.008	0.008	0.000	0.000	0.000	0.000

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