FMO DATABASE

FMODB ID: G5RQ1

Calculation Name: 3G7K-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7K

Chain ID: B

ChEMBL ID:

UniProt ID: Q0QLE6

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5893241.529165
FMO2-HF: Nuclear repulsion	5747224.048757
FMO2-HF: Total energy	-146017.480408
FMO2-MP2: Total energy	-146436.266491

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(B:2:SER)

Summations of interaction energy for fragment #1(B:2:SER)

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.
-14.644	-9.994	0.618	-2.469	-2.799	0.014

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	B	4	GLN	0	-0.041	-0.033	3.096	-2.701	0.034	0.052	-1.318	-1.470	0.006
4	B	5	MET	0	-0.029	-0.002	3.589	2.081	2.473	0.008	-0.202	-0.197	-0.001
5	B	6	ARG	1	0.901	0.946	6.243	-1.670	-1.670	0.000	0.000	0.000	0.000
6	B	7	ILE	0	0.027	0.009	8.527	0.072	0.072	0.000	0.000	0.000	0.000
7	B	8	PRO	0	-0.022	0.008	12.239	-0.094	-0.094	0.000	0.000	0.000	0.000
8	B	9	CYS	0	-0.030	-0.013	15.250	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	10	VAL	0	0.043	0.032	17.728	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.001	0.019	19.438	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	12	MET	0	-0.021	-0.008	23.170	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	13	ARG	1	0.837	0.931	26.899	-0.073	-0.073	0.000	0.000	0.000	0.000
13	B	14	ALA	0	0.011	0.010	30.094	0.002	0.002	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.078	0.048	32.275	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	16	THR	0	-0.051	-0.026	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.013	-0.001	31.365	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	18	LYS	1	0.939	0.973	25.202	-0.078	-0.078	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.033	0.017	26.605	0.000	0.000	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.020	-0.008	19.836	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.008	-0.010	22.685	0.002	0.002	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.006	-0.004	17.854	0.025	0.025	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.929	0.951	20.015	-0.370	-0.370	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.018	-0.002	20.363	0.043	0.043	0.000	0.000	0.000	0.000
24	B	25	ASN	0	-0.052	-0.043	20.141	0.002	0.002	0.000	0.000	0.000	0.000
25	B	26	ASP	-1	-0.901	-0.945	16.202	0.670	0.670	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.023	-0.006	15.711	0.086	0.086	0.000	0.000	0.000	0.000
27	B	28	PRO	0	-0.004	-0.002	15.684	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	29	ALA	0	-0.005	0.001	18.232	-0.055	-0.055	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.863	-0.940	20.389	0.357	0.357	0.000	0.000	0.000	0.000
30	B	31	GLN	0	0.004	-0.008	21.406	0.031	0.031	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.926	-0.957	21.971	0.299	0.299	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.026	-0.014	15.371	0.020	0.020	0.000	0.000	0.000	0.000
33	B	34	ARG	1	0.852	0.917	18.041	-0.354	-0.354	0.000	0.000	0.000	0.000
34	B	35	ASP	-1	-0.729	-0.846	19.380	0.295	0.295	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.835	0.925	17.175	-0.407	-0.407	0.000	0.000	0.000	0.000
36	B	37	VAL	0	-0.012	-0.020	13.943	0.010	0.010	0.000	0.000	0.000	0.000
37	B	38	ILE	0	0.011	0.012	16.142	0.002	0.002	0.000	0.000	0.000	0.000
38	B	39	LEU	0	-0.005	-0.002	18.930	-0.022	-0.022	0.000	0.000	0.000	0.000
39	B	40	ARG	1	0.777	0.865	12.796	-0.290	-0.290	0.000	0.000	0.000	0.000
40	B	41	ILE	0	-0.011	0.007	14.779	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	42	PHE	0	0.000	-0.002	16.391	-0.044	-0.044	0.000	0.000	0.000	0.000
42	B	43	GLY	0	0.015	0.021	18.113	-0.038	-0.038	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.040	-0.016	19.013	-0.039	-0.039	0.000	0.000	0.000	0.000
44	B	45	PRO	0	-0.063	-0.025	20.783	0.029	0.029	0.000	0.000	0.000	0.000
45	B	46	ASP	-1	-0.801	-0.942	22.004	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.033	0.000	24.075	0.007	0.007	0.000	0.000	0.000	0.000
47	B	48	ARG	1	0.910	0.942	22.166	0.057	0.057	0.000	0.000	0.000	0.000
48	B	49	GLN	0	0.002	-0.001	21.783	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	50	ILE	0	-0.049	-0.023	18.766	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	51	ASP	-1	-0.876	-0.928	14.166	0.011	0.011	0.000	0.000	0.000	0.000
51	B	52	GLY	0	0.032	0.014	15.518	0.054	0.054	0.000	0.000	0.000	0.000
52	B	53	LEU	0	-0.071	-0.047	16.341	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.059	-0.010	18.925	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	55	GLY	0	-0.016	-0.014	22.410	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.036	-0.010	25.062	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.821	-0.907	26.624	0.047	0.047	0.000	0.000	0.000	0.000
57	B	58	PRO	0	0.025	0.003	29.025	0.012	0.012	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.022	-0.018	30.564	0.013	0.013	0.000	0.000	0.000	0.000
59	B	60	THR	0	-0.107	-0.067	26.696	0.005	0.005	0.000	0.000	0.000	0.000
60	B	61	SER	0	0.032	0.021	25.496	0.009	0.009	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.794	0.860	26.382	-0.112	-0.112	0.000	0.000	0.000	0.000
62	B	63	LEU	0	0.006	0.005	21.855	0.011	0.011	0.000	0.000	0.000	0.000
63	B	64	ALA	0	0.017	0.013	24.712	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	65	ILE	0	-0.038	-0.014	22.841	0.026	0.026	0.000	0.000	0.000	0.000
65	B	66	ILE	0	0.007	0.006	24.454	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	67	GLY	0	0.008	-0.004	24.876	0.037	0.037	0.000	0.000	0.000	0.000
67	B	68	PRO	0	0.004	-0.009	26.471	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	69	SER	0	-0.005	0.004	29.721	0.004	0.004	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.065	-0.047	32.317	0.006	0.006	0.000	0.000	0.000	0.000
70	B	71	HIS	0	-0.012	-0.005	34.674	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	72	PRO	0	-0.032	-0.026	38.146	0.002	0.002	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.894	-0.938	40.783	0.103	0.103	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.033	-0.011	36.573	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	75	ASP	-1	-0.845	-0.905	34.907	0.134	0.134	0.000	0.000	0.000	0.000
75	B	76	VAL	0	-0.098	-0.060	29.878	0.012	0.012	0.000	0.000	0.000	0.000
76	B	77	ASP	-1	-0.730	-0.819	30.467	0.175	0.175	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.055	-0.056	29.390	0.014	0.014	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.005	0.003	27.423	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	80	PHE	0	0.002	-0.009	28.044	0.011	0.011	0.000	0.000	0.000	0.000
80	B	81	ALA	0	0.035	0.014	26.325	0.004	0.004	0.000	0.000	0.000	0.000
81	B	82	GLN	0	-0.015	0.002	27.726	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	83	VAL	0	-0.008	0.004	22.886	0.002	0.002	0.000	0.000	0.000	0.000
83	B	84	SER	0	0.040	0.030	26.251	-0.023	-0.023	0.000	0.000	0.000	0.000
84	B	85	ILE	0	0.012	0.027	25.733	0.009	0.009	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.006	-0.019	25.913	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.882	-0.949	27.488	0.101	0.101	0.000	0.000	0.000	0.000
87	B	88	ALA	0	-0.048	-0.013	23.773	0.012	0.012	0.000	0.000	0.000	0.000
88	B	89	VAL	0	-0.010	-0.013	25.123	0.011	0.011	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.023	-0.018	23.093	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	91	ASP	-1	-0.839	-0.904	26.457	0.131	0.131	0.000	0.000	0.000	0.000
91	B	92	TYR	0	-0.066	-0.073	24.460	0.002	0.002	0.000	0.000	0.000	0.000
92	B	93	ASN	0	-0.030	-0.010	30.945	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.018	0.021	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	95	ASN	0	0.046	0.020	34.508	0.016	0.016	0.000	0.000	0.000	0.000
95	B	96	CYM	-1	-0.814	-0.807	33.187	0.101	0.101	0.000	0.000	0.000	0.000
96	B	97	GLY	0	0.044	0.020	34.987	0.005	0.005	0.000	0.000	0.000	0.000
97	B	98	ASN	0	0.020	-0.023	34.398	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	99	ILE	0	0.047	-0.001	28.792	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	SER	0	-0.009	-0.021	31.665	0.005	0.005	0.000	0.000	0.000	0.000
100	B	101	ALA	0	-0.011	-0.008	33.731	0.000	0.000	0.000	0.000	0.000	0.000
101	B	102	GLY	0	0.012	0.018	30.848	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.003	0.010	30.201	0.009	0.009	0.000	0.000	0.000	0.000
103	B	104	GLY	0	0.045	0.028	31.173	0.007	0.007	0.000	0.000	0.000	0.000
104	B	105	PRO	0	0.026	-0.004	31.438	0.004	0.004	0.000	0.000	0.000	0.000
105	B	106	PHE	0	0.010	0.010	23.214	0.007	0.007	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.019	-0.001	28.345	0.011	0.011	0.000	0.000	0.000	0.000
107	B	108	ILE	0	0.009	0.017	30.276	0.004	0.004	0.000	0.000	0.000	0.000
108	B	109	ASP	-1	-0.856	-0.957	27.939	0.135	0.135	0.000	0.000	0.000	0.000
109	B	110	GLU	-1	-0.834	-0.891	23.561	0.267	0.267	0.000	0.000	0.000	0.000
110	B	111	SER	0	-0.098	-0.042	27.108	0.006	0.006	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.049	-0.030	24.648	0.010	0.010	0.000	0.000	0.000	0.000
112	B	113	VAL	0	0.038	0.026	30.568	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	114	LYS	1	0.902	0.953	33.938	-0.102	-0.102	0.000	0.000	0.000	0.000
114	B	115	ALA	0	0.038	0.030	35.032	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	116	VAL	0	-0.062	-0.041	36.847	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	117	GLU	-1	-0.831	-0.887	40.486	0.070	0.070	0.000	0.000	0.000	0.000
117	B	118	PRO	0	-0.038	-0.037	42.437	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	119	MET	0	-0.008	-0.018	41.727	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	THR	0	0.013	0.023	37.342	0.002	0.002	0.000	0.000	0.000	0.000
120	B	121	ARG	1	0.842	0.918	40.163	-0.082	-0.082	0.000	0.000	0.000	0.000
121	B	122	VAL	0	-0.019	-0.013	34.618	0.004	0.004	0.000	0.000	0.000	0.000
122	B	123	CYS	0	-0.070	-0.024	38.059	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.018	-0.023	33.703	0.010	0.010	0.000	0.000	0.000	0.000
124	B	125	HIS	0	0.024	-0.006	34.622	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	126	ASN	0	-0.059	-0.043	33.048	0.004	0.004	0.000	0.000	0.000	0.000
126	B	127	THR	0	0.030	0.013	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.051	-0.027	30.961	0.002	0.002	0.000	0.000	0.000	0.000
128	B	129	THR	0	-0.031	-0.019	34.365	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.006	0.022	37.182	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.783	0.888	38.942	-0.095	-0.095	0.000	0.000	0.000	0.000
131	B	132	LEU	0	-0.004	-0.003	38.717	0.009	0.009	0.000	0.000	0.000	0.000
132	B	133	LEU	0	-0.038	-0.024	36.790	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	134	TYR	0	0.014	0.008	39.249	0.006	0.006	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.012	0.012	37.640	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.818	-0.889	39.588	0.075	0.075	0.000	0.000	0.000	0.000
136	B	137	VAL	0	0.010	-0.027	35.799	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.842	-0.915	39.247	0.060	0.060	0.000	0.000	0.000	0.000
138	B	139	VAL	0	-0.085	-0.040	36.432	0.005	0.005	0.000	0.000	0.000	0.000
139	B	140	GLU	-1	-0.816	-0.892	37.343	0.051	0.051	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.911	-0.951	35.943	0.071	0.071	0.000	0.000	0.000	0.000
141	B	142	GLY	0	-0.074	-0.049	34.196	0.005	0.005	0.000	0.000	0.000	0.000
142	B	143	LYS	1	0.831	0.931	29.126	-0.125	-0.125	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.007	0.016	32.966	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.823	0.897	34.272	-0.057	-0.057	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.002	-0.004	32.463	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.041	-0.036	35.890	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.061	0.014	38.761	0.003	0.003	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.941	-0.950	42.202	0.038	0.038	0.000	0.000	0.000	0.000
149	B	150	CYS	0	0.044	0.043	42.842	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.850	0.922	41.611	-0.032	-0.032	0.000	0.000	0.000	0.000
151	B	152	ILE	0	0.012	0.007	37.857	0.002	0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.857	-0.921	41.298	0.032	0.032	0.000	0.000	0.000	0.000
153	B	154	GLY	0	-0.005	-0.014	38.941	0.004	0.004	0.000	0.000	0.000	0.000
154	B	155	VAL	0	-0.048	-0.029	35.706	0.002	0.002	0.000	0.000	0.000	0.000
155	B	156	PRO	0	-0.031	-0.017	35.865	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	157	GLY	0	-0.015	-0.003	37.821	0.002	0.002	0.000	0.000	0.000	0.000
157	B	158	THR	0	-0.019	-0.012	40.113	0.002	0.002	0.000	0.000	0.000	0.000
158	B	159	ASN	0	-0.048	-0.043	35.963	0.001	0.001	0.000	0.000	0.000	0.000
159	B	160	ALA	0	0.036	0.032	38.622	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	161	PRO	0	-0.010	0.007	39.472	0.004	0.004	0.000	0.000	0.000	0.000
161	B	162	GLH	0	-0.019	-0.049	35.928	0.005	0.005	0.000	0.000	0.000	0.000
162	B	163	LEU	0	0.000	0.012	40.572	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	164	MET	0	-0.034	-0.003	36.937	0.006	0.006	0.000	0.000	0.000	0.000
164	B	165	ASP	-1	-0.721	-0.866	41.454	0.071	0.071	0.000	0.000	0.000	0.000
165	B	166	PHE	0	-0.024	-0.026	39.472	0.006	0.006	0.000	0.000	0.000	0.000
166	B	167	SER	0	0.012	0.023	44.079	0.002	0.002	0.000	0.000	0.000	0.000
167	B	168	ASP	-1	-0.779	-0.885	43.531	0.094	0.094	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.071	-0.061	42.121	0.002	0.002	0.000	0.000	0.000	0.000
169	B	170	ALA	0	-0.005	-0.008	45.168	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	171	GLY	0	-0.020	-0.010	48.836	0.002	0.002	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.039	-0.007	44.286	0.001	0.001	0.000	0.000	0.000	0.000
172	B	173	ALA	0	-0.021	-0.005	46.278	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.011	-0.027	47.218	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	175	GLY	0	-0.024	-0.005	49.929	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	176	LYS	1	0.827	0.911	51.195	-0.061	-0.061	0.000	0.000	0.000	0.000
176	B	177	VAL	0	0.099	0.050	52.629	0.000	0.000	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.038	0.019	54.026	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	179	PRO	0	-0.046	-0.023	53.681	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	THR	0	-0.010	-0.031	56.277	0.000	0.000	0.000	0.000	0.000	0.000
180	B	181	GLY	0	-0.043	-0.004	59.739	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	182	ASN	0	-0.084	-0.039	61.583	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	183	VAL	0	0.009	0.007	61.406	0.001	0.001	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.006	0.008	61.979	0.000	0.000	0.000	0.000	0.000	0.000
184	B	185	ASP	-1	-0.801	-0.875	62.249	0.040	0.040	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.036	0.025	64.715	0.000	0.000	0.000	0.000	0.000	0.000
186	B	187	LEU	0	-0.044	-0.021	61.121	0.001	0.001	0.000	0.000	0.000	0.000
187	B	188	SER	0	-0.003	-0.018	65.218	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	189	THR	0	-0.046	-0.029	64.041	0.001	0.001	0.000	0.000	0.000	0.000
189	B	190	SER	0	-0.066	-0.057	64.846	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	191	LYS	1	0.796	0.907	63.991	-0.026	-0.026	0.000	0.000	0.000	0.000
191	B	192	GLY	0	0.003	0.013	68.916	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	193	ASP	-1	-0.874	-0.938	68.239	0.028	0.028	0.000	0.000	0.000	0.000
193	B	194	ILE	0	-0.042	-0.014	63.566	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	195	ASP	-1	-0.889	-0.938	65.604	0.031	0.031	0.000	0.000	0.000	0.000
195	B	196	VAL	0	-0.034	-0.023	60.131	0.000	0.000	0.000	0.000	0.000	0.000
196	B	197	SER	0	0.018	-0.003	59.404	0.000	0.000	0.000	0.000	0.000	0.000
197	B	198	ILE	0	-0.021	-0.015	54.866	0.001	0.001	0.000	0.000	0.000	0.000
198	B	199	VAL	0	0.011	0.002	53.085	0.000	0.000	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.796	-0.900	48.964	0.069	0.069	0.000	0.000	0.000	0.000
200	B	201	VAL	0	0.038	0.008	47.862	0.002	0.002	0.000	0.000	0.000	0.000
201	B	202	ALA	0	0.002	0.024	43.790	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	203	ASN	0	-0.015	-0.019	42.881	0.003	0.003	0.000	0.000	0.000	0.000
203	B	204	PRO	0	0.043	0.031	46.512	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	205	CYS	0	-0.063	-0.020	49.643	0.000	0.000	0.000	0.000	0.000	0.000
205	B	206	ILE	0	0.022	0.013	52.094	0.000	0.000	0.000	0.000	0.000	0.000
206	B	207	PHE	0	-0.009	-0.012	52.811	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	208	VAL	0	0.059	0.019	57.746	0.000	0.000	0.000	0.000	0.000	0.000
208	B	209	HIS	0	0.048	0.026	60.664	0.000	0.000	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.013	0.007	61.632	0.000	0.000	0.000	0.000	0.000	0.000
210	B	211	LYS	1	0.993	0.994	62.904	-0.022	-0.022	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.889	-0.943	65.410	0.025	0.025	0.000	0.000	0.000	0.000
212	B	213	VAL	0	-0.042	-0.018	61.154	0.000	0.000	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.105	-0.058	64.300	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	215	MET	0	-0.059	-0.004	59.906	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	216	THR	0	-0.062	-0.066	63.750	0.000	0.000	0.000	0.000	0.000	0.000
216	B	217	GLY	0	0.012	-0.016	60.955	0.001	0.001	0.000	0.000	0.000	0.000
217	B	218	THR	0	-0.030	0.000	59.436	0.001	0.001	0.000	0.000	0.000	0.000
218	B	219	GLU	-1	-0.764	-0.855	59.068	0.020	0.020	0.000	0.000	0.000	0.000
219	B	220	THR	0	0.049	0.007	54.972	0.001	0.001	0.000	0.000	0.000	0.000
220	B	221	PRO	0	-0.009	-0.011	51.072	0.000	0.000	0.000	0.000	0.000	0.000
221	B	222	ASP	-1	-0.907	-0.942	53.193	0.013	0.013	0.000	0.000	0.000	0.000
222	B	223	VAL	0	-0.023	-0.019	55.063	0.000	0.000	0.000	0.000	0.000	0.000
223	B	224	ILE	0	-0.015	-0.013	55.346	0.000	0.000	0.000	0.000	0.000	0.000
224	B	225	ASN	0	-0.038	-0.038	51.108	0.002	0.002	0.000	0.000	0.000	0.000
225	B	226	GLY	0	0.031	0.038	54.900	0.000	0.000	0.000	0.000	0.000	0.000
226	B	227	ASN	0	-0.046	-0.026	57.803	0.000	0.000	0.000	0.000	0.000	0.000
227	B	228	ALA	0	0.059	0.015	58.238	0.001	0.001	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.907	-0.954	59.254	0.019	0.019	0.000	0.000	0.000	0.000
229	B	230	LEU	0	0.015	0.003	58.815	0.001	0.001	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.004	0.001	54.103	0.002	0.002	0.000	0.000	0.000	0.000
231	B	232	ALA	0	-0.004	-0.003	56.678	0.002	0.002	0.000	0.000	0.000	0.000
232	B	233	TYR	0	-0.024	-0.018	58.550	0.001	0.001	0.000	0.000	0.000	0.000
233	B	234	LEU	0	0.040	0.013	56.229	0.001	0.001	0.000	0.000	0.000	0.000
234	B	235	GLU	-1	-0.727	-0.835	52.590	0.044	0.044	0.000	0.000	0.000	0.000
235	B	236	GLU	-1	-0.810	-0.872	55.737	0.029	0.029	0.000	0.000	0.000	0.000
236	B	237	ILE	0	0.033	0.015	58.481	0.002	0.002	0.000	0.000	0.000	0.000
237	B	238	ARG	1	0.797	0.883	49.543	-0.046	-0.046	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.004	-0.002	54.244	0.002	0.002	0.000	0.000	0.000	0.000
239	B	240	LYS	1	0.835	0.891	55.261	-0.031	-0.031	0.000	0.000	0.000	0.000
240	B	241	CYS	0	-0.050	-0.015	56.071	0.001	0.001	0.000	0.000	0.000	0.000
241	B	242	CYS	0	-0.011	0.000	50.891	0.002	0.002	0.000	0.000	0.000	0.000
242	B	243	VAL	0	-0.015	-0.007	53.834	0.002	0.002	0.000	0.000	0.000	0.000
243	B	244	LYS	1	0.811	0.911	56.126	-0.039	-0.039	0.000	0.000	0.000	0.000
244	B	245	ILE	0	-0.055	-0.032	52.153	0.000	0.000	0.000	0.000	0.000	0.000
245	B	246	GLY	0	-0.021	0.003	54.203	0.002	0.002	0.000	0.000	0.000	0.000
246	B	247	MET	0	-0.049	-0.024	47.492	0.002	0.002	0.000	0.000	0.000	0.000
247	B	248	ALA	0	0.017	0.006	50.026	0.001	0.001	0.000	0.000	0.000	0.000
248	B	249	ALA	0	0.015	0.015	52.505	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	250	THR	0	-0.079	-0.051	54.816	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	251	GLU	-1	-0.777	-0.861	54.742	0.036	0.036	0.000	0.000	0.000	0.000
251	B	252	LYS	1	0.866	0.909	52.912	-0.037	-0.037	0.000	0.000	0.000	0.000
252	B	253	GLU	-1	-0.819	-0.901	50.478	0.054	0.054	0.000	0.000	0.000	0.000
253	B	254	ALA	0	0.021	-0.006	50.301	0.002	0.002	0.000	0.000	0.000	0.000
254	B	255	SER	0	0.005	-0.006	50.212	0.001	0.001	0.000	0.000	0.000	0.000
255	B	256	GLU	-1	-0.893	-0.910	48.815	0.038	0.038	0.000	0.000	0.000	0.000
256	B	257	LYS	1	0.815	0.883	46.073	-0.055	-0.055	0.000	0.000	0.000	0.000
257	B	258	SER	0	-0.011	0.002	45.503	0.006	0.006	0.000	0.000	0.000	0.000
258	B	259	PRO	0	-0.005	0.014	44.986	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	260	ALA	0	0.005	0.005	43.501	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	261	PHE	0	-0.004	0.001	41.799	0.000	0.000	0.000	0.000	0.000	0.000
261	B	262	PRO	0	0.050	0.008	47.361	0.000	0.000	0.000	0.000	0.000	0.000
262	B	263	MET	0	-0.008	-0.003	46.389	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	264	ILE	0	-0.011	-0.009	50.108	0.000	0.000	0.000	0.000	0.000	0.000
264	B	265	ALA	0	0.015	0.008	53.124	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	266	PHE	0	-0.005	0.001	54.895	0.000	0.000	0.000	0.000	0.000	0.000
266	B	267	VAL	0	-0.006	-0.010	57.080	0.000	0.000	0.000	0.000	0.000	0.000
267	B	268	THR	0	-0.002	-0.005	59.603	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	269	LYS	1	0.935	0.962	61.211	-0.021	-0.021	0.000	0.000	0.000	0.000
269	B	270	PRO	0	-0.034	-0.011	61.495	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	271	GLU	-1	-0.948	-0.960	61.814	0.019	0.019	0.000	0.000	0.000	0.000
271	B	272	ASP	-1	-0.817	-0.908	61.448	0.018	0.018	0.000	0.000	0.000	0.000
272	B	273	TYR	0	-0.055	-0.052	54.388	0.000	0.000	0.000	0.000	0.000	0.000
273	B	274	VAL	0	-0.015	-0.007	56.906	0.000	0.000	0.000	0.000	0.000	0.000
274	B	275	ASP	-1	-0.761	-0.822	51.490	0.020	0.020	0.000	0.000	0.000	0.000
275	B	276	PHE	0	-0.024	-0.031	47.809	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	277	SER	0	-0.119	-0.070	48.248	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	278	THR	0	-0.034	-0.032	49.882	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	279	GLY	0	0.039	0.031	52.473	0.001	0.001	0.000	0.000	0.000	0.000
279	B	280	ASN	0	-0.096	-0.063	53.509	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	281	THR	0	-0.038	-0.043	56.914	0.000	0.000	0.000	0.000	0.000	0.000
281	B	282	ILE	0	-0.023	0.015	53.703	0.000	0.000	0.000	0.000	0.000	0.000
282	B	283	SER	0	0.006	-0.015	58.107	0.000	0.000	0.000	0.000	0.000	0.000
283	B	284	GLY	0	0.051	0.016	59.963	0.001	0.001	0.000	0.000	0.000	0.000
284	B	285	ASP	-1	-0.888	-0.938	62.008	0.024	0.024	0.000	0.000	0.000	0.000
285	B	286	ASP	-1	-0.867	-0.893	56.673	0.024	0.024	0.000	0.000	0.000	0.000
286	B	287	VAL	0	-0.056	-0.023	55.994	0.002	0.002	0.000	0.000	0.000	0.000
287	B	288	ASP	-1	-0.733	-0.855	57.458	0.033	0.033	0.000	0.000	0.000	0.000
288	B	289	LEU	0	0.007	-0.003	55.800	0.000	0.000	0.000	0.000	0.000	0.000
289	B	290	VAL	0	-0.013	0.023	57.296	0.001	0.001	0.000	0.000	0.000	0.000
290	B	291	SER	0	-0.002	-0.023	54.025	0.000	0.000	0.000	0.000	0.000	0.000
291	B	292	ARG	1	0.837	0.941	53.904	-0.027	-0.027	0.000	0.000	0.000	0.000
292	B	293	LEU	0	-0.024	0.009	47.820	0.001	0.001	0.000	0.000	0.000	0.000
293	B	294	MET	0	0.002	0.020	50.757	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	295	PHE	0	-0.020	-0.038	41.727	0.003	0.003	0.000	0.000	0.000	0.000
295	B	296	MET	0	-0.007	0.005	43.560	0.000	0.000	0.000	0.000	0.000	0.000
296	B	297	GLN	0	-0.060	-0.045	47.053	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	298	VAL	0	-0.005	0.008	48.226	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	299	LEU	0	-0.003	-0.003	49.797	0.002	0.002	0.000	0.000	0.000	0.000
299	B	300	HIS	0	-0.009	-0.006	43.461	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	301	LYS	1	0.943	0.954	45.829	-0.025	-0.025	0.000	0.000	0.000	0.000
301	B	302	THR	0	-0.008	0.002	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	303	TYR	0	0.081	0.010	45.888	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	304	ALA	0	-0.007	0.022	43.783	0.002	0.002	0.000	0.000	0.000	0.000
304	B	305	GLY	0	0.029	0.013	42.163	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	306	THR	0	0.020	-0.022	41.786	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	307	ALA	0	0.071	0.041	44.458	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	308	THR	0	-0.021	-0.008	46.188	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.040	0.020	45.788	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	310	CYS	0	-0.067	-0.002	47.875	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	311	THR	0	0.015	-0.012	50.223	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	312	GLY	0	0.019	0.016	51.523	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	313	SER	0	0.008	-0.015	50.934	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	314	ALA	0	-0.006	-0.007	53.697	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	315	ALA	0	0.026	0.016	56.121	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	316	ARG	1	0.819	0.905	56.223	-0.044	-0.044	0.000	0.000	0.000	0.000
316	B	317	ILE	0	-0.047	-0.012	56.040	0.000	0.000	0.000	0.000	0.000	0.000
317	B	318	PRO	0	0.015	0.009	59.958	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	319	GLY	0	-0.003	-0.013	63.704	0.001	0.001	0.000	0.000	0.000	0.000
319	B	320	THR	0	-0.024	-0.010	59.215	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	321	ILE	0	0.051	0.021	61.257	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	322	VAL	0	-0.020	-0.015	56.722	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	323	ASN	0	-0.025	-0.017	59.992	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	324	GLN	0	-0.074	-0.027	61.899	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	325	VAL	0	-0.050	-0.025	61.256	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	326	LEU	0	-0.049	-0.009	58.312	0.000	0.000	0.000	0.000	0.000	0.000
326	B	327	ARG	1	0.757	0.872	61.752	-0.028	-0.028	0.000	0.000	0.000	0.000
327	B	328	ASP	-1	-0.889	-0.958	62.262	0.033	0.033	0.000	0.000	0.000	0.000
328	B	329	THR	0	-0.039	-0.023	58.525	0.000	0.000	0.000	0.000	0.000	0.000
329	B	330	GLY	0	-0.022	0.001	61.779	0.000	0.000	0.000	0.000	0.000	0.000
330	B	331	ASP	-1	-0.962	-0.974	61.286	0.035	0.035	0.000	0.000	0.000	0.000
331	B	332	GLU	-1	-0.908	-0.933	55.675	0.039	0.039	0.000	0.000	0.000	0.000
332	B	333	ASP	-1	-0.836	-0.942	54.332	0.047	0.047	0.000	0.000	0.000	0.000
333	B	334	THR	0	-0.146	-0.085	51.522	0.003	0.003	0.000	0.000	0.000	0.000
334	B	335	VAL	0	-0.004	0.010	53.377	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	336	ARG	1	0.779	0.851	52.992	-0.029	-0.029	0.000	0.000	0.000	0.000
336	B	337	ILE	0	0.001	-0.016	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	338	GLY	0	0.044	0.012	52.833	0.000	0.000	0.000	0.000	0.000	0.000
338	B	339	HIS	0	-0.005	0.012	48.082	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	340	PRO	0	0.019	-0.005	50.494	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	341	ALA	0	-0.023	-0.019	48.459	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	342	GLY	0	0.016	0.012	49.450	0.000	0.000	0.000	0.000	0.000	0.000
342	B	343	VAL	0	-0.003	0.005	50.607	0.000	0.000	0.000	0.000	0.000	0.000
343	B	344	ILE	0	-0.045	-0.009	45.787	0.001	0.001	0.000	0.000	0.000	0.000
344	B	345	PRO	0	0.027	0.022	47.552	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	346	VAL	0	-0.060	-0.037	47.964	0.004	0.004	0.000	0.000	0.000	0.000
346	B	347	VAL	0	0.024	0.019	48.771	-0.002	-0.002	0.000	0.000	0.000	0.000
347	B	348	SER	0	-0.005	-0.008	50.032	0.003	0.003	0.000	0.000	0.000	0.000
348	B	349	ILE	0	0.010	0.019	52.734	-0.002	-0.002	0.000	0.000	0.000	0.000
349	B	350	VAL	0	0.015	-0.004	54.006	0.003	0.003	0.000	0.000	0.000	0.000
350	B	351	LYS	1	0.859	0.922	56.497	-0.054	-0.054	0.000	0.000	0.000	0.000
351	B	352	ASP	-1	-0.908	-0.954	58.552	0.047	0.047	0.000	0.000	0.000	0.000
352	B	353	GLY	0	-0.052	-0.029	59.119	0.001	0.001	0.000	0.000	0.000	0.000
353	B	354	LYS	1	0.905	0.956	54.847	-0.055	-0.055	0.000	0.000	0.000	0.000
354	B	355	VAL	0	0.014	0.002	50.798	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	356	GLU	-1	-0.832	-0.895	51.450	0.058	0.058	0.000	0.000	0.000	0.000
356	B	357	LYS	1	0.837	0.910	47.305	-0.066	-0.066	0.000	0.000	0.000	0.000
357	B	358	ALA	0	0.016	0.009	47.795	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	359	ALA	0	-0.025	-0.002	45.284	0.004	0.004	0.000	0.000	0.000	0.000
359	B	360	LEU	0	-0.012	0.007	41.981	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	361	ILE	0	0.052	0.033	43.359	0.004	0.004	0.000	0.000	0.000	0.000
361	B	362	ARG	1	0.817	0.895	38.238	-0.072	-0.072	0.000	0.000	0.000	0.000
362	B	363	THR	0	0.083	0.034	37.520	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	364	ALA	0	-0.028	-0.025	32.527	0.004	0.004	0.000	0.000	0.000	0.000
364	B	365	ARG	1	0.988	0.998	27.864	-0.071	-0.071	0.000	0.000	0.000	0.000
365	B	366	ARG	1	0.825	0.906	23.921	-0.189	-0.189	0.000	0.000	0.000	0.000
366	B	367	ILE	0	-0.112	-0.064	24.606	-0.017	-0.017	0.000	0.000	0.000	0.000
367	B	368	MET	0	-0.019	-0.016	16.965	-0.020	-0.020	0.000	0.000	0.000	0.000
368	B	369	GLU	-1	-0.822	-0.894	20.180	0.206	0.206	0.000	0.000	0.000	0.000
369	B	370	GLY	0	0.005	0.001	16.486	-0.037	-0.037	0.000	0.000	0.000	0.000
370	B	371	TYR	0	-0.030	-0.028	11.243	0.050	0.050	0.000	0.000	0.000	0.000
371	B	372	VAL	0	0.053	0.033	12.634	-0.068	-0.068	0.000	0.000	0.000	0.000
372	B	373	TYR	0	-0.024	-0.012	5.928	0.223	0.223	0.000	0.000	0.000	0.000
373	B	374	VAL	0	0.053	0.039	9.077	-0.228	-0.228	0.000	0.000	0.000	0.000
374	B	375	GLU	-1	-0.783	-0.897	7.945	0.499	0.499	0.000	0.000	0.000	0.000
375	B	376	LYS	1	0.880	0.928	2.720	-13.863	-12.340	0.558	-0.949	-1.132	0.009
376	B	377	ALA	0	0.021	0.006	8.696	-0.102	-0.102	0.000	0.000	0.000	0.000
377	B	378	LYS	1	0.812	0.907	10.643	-0.041	-0.041	0.000	0.000	0.000	0.000
378	B	379	LEU	0	0.013	0.006	10.852	-0.012	-0.012	0.000	0.000	0.000	0.000
379	B	380	VAL	0	-0.005	0.011	12.119	-0.008	-0.008	0.000	0.000	0.000	0.000
380	B	381	GLY	0	-0.008	0.001	14.680	-0.061	-0.061	0.000	0.000	0.000	0.000
381	B	382	SER	0	-0.032	-0.032	18.344	-0.014	-0.014	0.000	0.000	0.000	0.000
382	B	383	ALA	0	0.014	0.003	20.623	0.008	0.008	0.000	0.000	0.000	0.000
383	B	384	TRP	0	0.030	0.000	24.125	0.000	0.000	0.000	0.000	0.000	0.000
384	B	385	SER	0	-0.005	0.009	21.993	-0.004	-0.004	0.000	0.000	0.000	0.000
385	B	386	HIS	0	0.019	0.028	24.349	0.009	0.009	0.000	0.000	0.000	0.000
386	B	387	PRO	0	-0.009	0.011	24.415	-0.015	-0.015	0.000	0.000	0.000	0.000
387	B	388	GLN	0	-0.009	-0.004	26.358	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)