FMO DATABASE

FMODB ID: R5778

Calculation Name: 3ZHE-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZHE

Chain ID: B

ChEMBL ID:

UniProt ID: G5EF47

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6741792.271886
FMO2-HF: Nuclear repulsion	6580837.213419
FMO2-HF: Total energy	-160955.058468
FMO2-MP2: Total energy	-161418.145368

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:1:MET)

Summations of interaction energy for fragment #1(B: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.
-14.03	-8.759	8.472	-4.741	-9	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.006

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	3	ASP	-1	-0.828	-0.927	3.651	-5.704	-2.810	-0.003	-1.581	-1.310	0.007
4	B	4	GLU	-1	-0.946	-0.964	6.375	0.772	0.772	0.000	0.000	0.000	0.000
5	B	5	TRP	0	0.065	0.028	2.635	-0.276	2.019	0.560	-0.758	-2.098	-0.005
6	B	6	GLU	-1	-0.767	-0.854	3.669	0.374	0.860	0.005	-0.113	-0.377	0.000
7	B	7	GLN	0	-0.028	-0.019	5.165	0.222	0.265	-0.001	-0.001	-0.040	0.000
8	B	8	LEU	0	-0.003	-0.015	7.645	0.150	0.150	0.000	0.000	0.000	0.000
9	B	9	THR	0	0.027	-0.015	5.877	0.330	0.330	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.044	-0.014	8.409	-0.025	-0.025	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.844	-0.931	10.745	0.174	0.174	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.032	-0.003	10.274	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.765	0.842	7.498	-0.253	-0.253	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.945	0.972	13.665	0.005	0.005	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.019	0.021	15.937	-0.025	-0.025	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.038	0.041	18.302	0.024	0.024	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.835	0.889	17.685	-0.227	-0.227	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.057	0.020	21.996	-0.021	-0.021	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.004	0.007	24.698	0.023	0.023	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.824	-0.913	27.128	0.154	0.154	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.050	-0.020	23.270	0.003	0.003	0.000	0.000	0.000	0.000
22	B	22	ALA	0	-0.002	-0.006	21.766	0.026	0.026	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.077	0.025	21.260	0.037	0.037	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.018	-0.006	20.004	0.025	0.025	0.000	0.000	0.000	0.000
25	B	25	TYR	0	0.037	0.007	13.923	0.048	0.048	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.001	0.015	16.751	0.073	0.073	0.000	0.000	0.000	0.000
27	B	27	ARG	1	1.025	0.996	17.684	-0.188	-0.188	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.071	-0.024	11.721	-0.023	-0.023	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.003	-0.004	12.257	0.105	0.105	0.000	0.000	0.000	0.000
30	B	30	MET	0	-0.026	0.001	13.658	0.101	0.101	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.897	0.975	13.015	-0.296	-0.296	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.034	-0.011	7.592	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	33	PHE	0	-0.013	-0.012	9.922	0.313	0.313	0.000	0.000	0.000	0.000
34	B	34	VAL	0	0.002	-0.002	11.683	0.058	0.058	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.016	0.005	9.526	-0.039	-0.039	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.850	-0.916	5.275	3.112	3.324	-0.001	-0.018	-0.193	0.000
37	B	37	PHE	0	0.046	0.028	7.785	0.338	0.338	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.762	-0.862	6.496	0.584	0.584	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.010	-0.032	2.572	-1.558	-2.787	5.527	-1.323	-2.975	-0.007
40	B	40	ALA	0	-0.031	-0.009	4.457	0.096	0.156	-0.001	-0.008	-0.051	0.000
41	B	41	VAL	0	-0.023	-0.011	7.774	-0.225	-0.225	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.055	-0.004	4.570	-0.247	-0.172	-0.001	-0.004	-0.069	0.000
43	B	43	LYS	1	0.887	0.944	1.950	-8.743	-8.308	2.387	-0.935	-1.887	0.010
44	B	44	ARG	1	0.859	0.897	7.056	-0.753	-0.753	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.021	-0.019	7.722	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.765	-0.852	11.523	0.584	0.584	0.000	0.000	0.000	0.000
47	B	47	VAL	0	-0.002	0.002	14.151	-0.077	-0.077	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.935	0.978	10.001	-1.146	-1.146	0.000	0.000	0.000	0.000
49	B	49	PHE	0	0.003	0.003	15.465	-0.066	-0.066	0.000	0.000	0.000	0.000
50	B	50	TRP	0	0.051	0.009	17.345	-0.054	-0.054	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.016	0.005	18.020	-0.055	-0.055	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.887	0.953	18.228	-0.379	-0.379	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.006	0.014	20.939	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.839	0.905	23.250	-0.231	-0.231	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.011	0.003	23.575	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	56	MET	0	-0.005	-0.007	24.718	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	57	MET	0	-0.028	-0.011	27.017	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	58	ASP	-1	-0.774	-0.843	28.677	0.181	0.181	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.863	-0.926	27.951	0.158	0.158	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.012	-0.013	29.989	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.025	-0.023	32.848	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.758	0.853	30.317	-0.168	-0.168	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.041	-0.019	34.779	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	64	MET	0	-0.029	-0.002	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.922	-0.960	39.066	0.081	0.081	0.000	0.000	0.000	0.000
66	B	66	ASN	0	-0.052	-0.022	38.874	0.003	0.003	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.750	-0.866	40.036	0.093	0.093	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.801	0.882	39.659	-0.102	-0.102	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.019	-0.015	39.760	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.012	-0.002	35.994	0.006	0.006	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.021	0.013	35.558	0.012	0.012	0.000	0.000	0.000	0.000
72	B	72	HIS	0	-0.006	-0.016	34.858	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.048	-0.005	34.544	0.013	0.013	0.000	0.000	0.000	0.000
74	B	74	VAL	0	0.066	0.023	29.978	0.010	0.010	0.000	0.000	0.000	0.000
75	B	75	GLN	0	0.028	0.014	30.421	0.012	0.012	0.000	0.000	0.000	0.000
76	B	76	ASN	0	0.001	-0.004	30.560	0.014	0.014	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.002	0.016	27.990	0.009	0.009	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.008	-0.001	26.546	0.018	0.018	0.000	0.000	0.000	0.000
79	B	79	ILE	0	0.006	-0.008	26.067	0.020	0.020	0.000	0.000	0.000	0.000
80	B	80	GLY	0	0.012	0.026	27.058	0.011	0.011	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.013	-0.007	21.880	0.016	0.016	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.016	-0.010	20.986	0.033	0.033	0.000	0.000	0.000	0.000
83	B	83	THR	0	-0.008	-0.018	22.378	0.019	0.019	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.879	-0.941	23.466	0.254	0.254	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.082	-0.033	16.184	0.028	0.028	0.000	0.000	0.000	0.000
86	B	86	SER	0	-0.041	-0.028	18.946	0.040	0.040	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.002	0.004	20.153	0.014	0.014	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.005	-0.001	18.633	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.048	-0.023	14.897	0.032	0.032	0.000	0.000	0.000	0.000
90	B	90	HIS	0	0.008	-0.004	17.174	0.005	0.005	0.000	0.000	0.000	0.000
91	B	91	TYR	0	-0.020	-0.005	19.800	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	92	HIS	0	-0.004	0.002	16.059	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.065	-0.041	11.407	0.047	0.047	0.000	0.000	0.000	0.000
94	B	94	GLU	-1	-0.904	-0.949	16.328	0.204	0.204	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.058	-0.031	15.403	0.005	0.005	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.038	-0.016	17.801	-0.027	-0.027	0.000	0.000	0.000	0.000
97	B	97	ASN	0	0.015	0.010	20.964	0.004	0.004	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.024	-0.007	18.096	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.077	0.038	24.848	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	100	ASN	0	-0.006	-0.008	28.541	0.012	0.012	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.719	-0.824	30.443	0.158	0.158	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.020	0.013	25.095	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	SER	0	-0.009	-0.014	29.064	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.928	0.941	28.157	-0.137	-0.137	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.056	0.047	28.639	0.010	0.010	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.025	0.026	24.229	0.009	0.009	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.053	-0.031	23.796	0.025	0.025	0.000	0.000	0.000	0.000
108	B	108	TRP	0	-0.036	-0.018	25.143	0.007	0.007	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.038	-0.057	27.879	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	PRO	0	0.003	-0.018	25.730	0.008	0.008	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.852	-0.899	26.733	0.128	0.128	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.040	-0.011	27.071	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.020	-0.004	23.356	0.011	0.011	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.023	0.008	24.555	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.024	-0.007	21.848	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.896	0.959	18.696	-0.245	-0.245	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.937	0.977	11.494	-0.680	-0.680	0.000	0.000	0.000	0.000
118	B	118	PRO	0	0.093	0.053	15.273	0.033	0.033	0.000	0.000	0.000	0.000
119	B	119	ILE	0	-0.030	-0.004	12.862	0.055	0.055	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.819	0.882	9.375	-0.632	-0.632	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.020	0.011	9.858	-0.068	-0.068	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.930	0.951	12.105	-0.210	-0.210	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.990	1.017	12.660	-0.317	-0.317	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.040	0.005	7.739	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.021	0.002	11.938	0.002	0.002	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.907	0.962	14.912	-0.252	-0.252	0.000	0.000	0.000	0.000
127	B	127	VAL	0	0.008	-0.008	14.148	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.033	0.015	13.751	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.007	0.001	15.707	-0.027	-0.027	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.044	0.022	19.108	-0.021	-0.021	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.027	0.038	17.650	-0.031	-0.031	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.009	-0.002	18.262	-0.019	-0.019	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.007	-0.003	20.828	-0.024	-0.024	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.013	0.019	21.808	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.861	0.912	20.814	-0.333	-0.333	0.000	0.000	0.000	0.000
136	B	136	MET	0	0.010	0.008	24.152	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.045	0.022	26.521	-0.019	-0.019	0.000	0.000	0.000	0.000
138	B	138	ASP	-1	-0.808	-0.888	25.827	0.224	0.224	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.061	-0.028	26.005	-0.014	-0.014	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.050	-0.021	29.552	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.905	0.953	29.728	-0.189	-0.189	0.000	0.000	0.000	0.000
142	B	142	TYR	0	-0.045	-0.027	27.568	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.868	0.939	33.740	-0.152	-0.152	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.824	-0.894	35.827	0.103	0.103	0.000	0.000	0.000	0.000
145	B	145	ASN	0	-0.024	-0.010	36.134	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	146	TYR	0	0.079	0.012	35.990	0.009	0.009	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.052	0.034	36.337	0.005	0.005	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.821	0.885	33.783	-0.127	-0.127	0.000	0.000	0.000	0.000
149	B	149	ALA	0	-0.005	0.007	31.882	0.009	0.009	0.000	0.000	0.000	0.000
150	B	150	GLN	0	-0.042	-0.028	31.604	0.007	0.007	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.781	-0.857	32.626	0.139	0.139	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.040	-0.026	27.754	0.005	0.005	0.000	0.000	0.000	0.000
153	B	153	TYR	0	-0.008	-0.032	27.717	0.009	0.009	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.828	-0.903	28.382	0.143	0.143	0.000	0.000	0.000	0.000
155	B	155	GLN	0	-0.058	-0.036	27.189	0.014	0.014	0.000	0.000	0.000	0.000
156	B	156	SER	0	-0.058	-0.051	23.245	0.005	0.005	0.000	0.000	0.000	0.000
157	B	157	CYS	0	-0.019	-0.002	24.190	0.008	0.008	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.824	0.878	26.143	-0.170	-0.170	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.115	-0.043	20.824	0.002	0.002	0.000	0.000	0.000	0.000
160	B	160	ASN	0	-0.030	-0.036	19.512	0.010	0.010	0.000	0.000	0.000	0.000
161	B	161	PRO	0	0.077	0.058	22.100	0.009	0.009	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.026	0.001	20.640	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.878	-0.954	19.995	0.330	0.330	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.072	0.024	22.148	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	165	ALA	0	0.015	0.008	23.168	-0.016	-0.016	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.017	-0.007	23.724	-0.012	-0.012	0.000	0.000	0.000	0.000
167	B	167	TRP	0	-0.004	-0.010	26.345	-0.017	-0.017	0.000	0.000	0.000	0.000
168	B	168	ASN	0	0.065	0.024	28.358	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.082	-0.035	27.194	-0.015	-0.015	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.034	0.020	30.178	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.061	0.036	32.429	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.044	-0.016	31.469	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.007	-0.009	33.668	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	174	SER	0	-0.014	-0.008	36.100	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.027	-0.027	37.600	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.056	-0.019	36.666	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.028	0.004	40.399	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	ALA	0	-0.016	-0.012	42.510	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.836	0.918	40.169	-0.108	-0.108	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.023	-0.016	41.490	0.007	0.007	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.036	0.030	41.585	0.003	0.003	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.747	-0.869	38.974	0.105	0.105	0.000	0.000	0.000	0.000
183	B	183	SER	0	-0.023	-0.017	37.410	0.008	0.008	0.000	0.000	0.000	0.000
184	B	184	VAL	0	0.036	0.020	36.771	0.007	0.007	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.053	0.038	34.469	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	PHE	0	0.006	-0.003	32.547	0.007	0.007	0.000	0.000	0.000	0.000
187	B	187	HIS	0	-0.046	-0.030	32.317	0.015	0.015	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.001	-0.002	32.467	0.004	0.004	0.000	0.000	0.000	0.000
189	B	189	ARG	1	0.791	0.891	29.241	-0.140	-0.140	0.000	0.000	0.000	0.000
190	B	190	ALA	0	-0.037	-0.026	28.234	0.010	0.010	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.039	-0.015	27.860	0.012	0.012	0.000	0.000	0.000	0.000
192	B	192	HIS	0	0.035	0.017	28.975	0.005	0.005	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.005	0.019	25.368	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	THR	0	-0.017	-0.022	21.057	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	MET	0	-0.101	-0.042	16.132	0.015	0.015	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.946	-0.945	21.707	0.179	0.179	0.000	0.000	0.000	0.000
197	B	197	PHE	0	-0.030	-0.011	23.979	0.015	0.015	0.000	0.000	0.000	0.000
198	B	198	PRO	0	0.073	0.018	25.076	-0.013	-0.013	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.024	-0.021	27.971	-0.011	-0.011	0.000	0.000	0.000	0.000
200	B	200	ALA	0	0.031	0.021	29.763	-0.010	-0.010	0.000	0.000	0.000	0.000
201	B	201	SER	0	0.042	0.036	31.705	-0.010	-0.010	0.000	0.000	0.000	0.000
202	B	202	GLY	0	0.009	0.015	33.674	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	203	GLY	0	-0.002	0.002	34.537	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	204	LEU	0	0.032	0.008	35.070	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	205	THR	0	-0.010	-0.005	37.851	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	206	ASN	0	-0.057	-0.040	39.121	-0.008	-0.008	0.000	0.000	0.000	0.000
207	B	207	ILE	0	-0.005	0.015	39.667	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.069	0.028	39.858	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.953	0.979	42.408	-0.088	-0.088	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.104	-0.050	44.428	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	211	PHE	0	-0.035	-0.034	45.900	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	ALA	0	0.035	0.040	47.925	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.037	-0.006	49.755	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.881	0.954	49.571	-0.070	-0.070	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.815	-0.922	54.484	0.046	0.046	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.025	-0.001	53.752	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	SER	0	-0.027	-0.022	57.129	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.771	0.901	59.722	-0.047	-0.047	0.000	0.000	0.000	0.000
219	B	219	PRO	0	0.003	0.003	59.243	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	MET	0	-0.019	-0.001	54.568	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.010	-0.008	52.586	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	222	ILE	0	0.072	0.031	51.559	0.001	0.001	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.945	0.964	47.061	-0.074	-0.074	0.000	0.000	0.000	0.000
224	B	224	ASP	-1	-0.840	-0.917	48.400	0.073	0.073	0.000	0.000	0.000	0.000
225	B	225	LEU	0	0.039	0.028	50.235	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	TYR	0	0.040	0.000	43.197	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.037	-0.017	43.706	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	SER	0	-0.029	-0.042	47.121	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	CYS	0	-0.018	-0.002	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.019	0.019	41.932	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.002	-0.007	45.521	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	ARG	1	0.750	0.848	46.546	-0.055	-0.055	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.011	0.022	45.480	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	HIS	0	-0.012	-0.003	40.607	0.003	0.003	0.000	0.000	0.000	0.000
235	B	235	PHE	0	-0.111	-0.063	43.437	0.002	0.002	0.000	0.000	0.000	0.000
236	B	236	LEU	0	0.036	0.029	46.625	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	237	LEU	0	-0.050	-0.025	49.222	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.903	-0.951	52.169	0.045	0.045	0.000	0.000	0.000	0.000
239	B	239	ILE	0	-0.028	-0.024	51.221	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.806	-0.889	55.320	0.048	0.048	0.000	0.000	0.000	0.000
241	B	241	ASP	-1	-0.842	-0.918	58.808	0.042	0.042	0.000	0.000	0.000	0.000
242	B	242	SER	0	-0.009	0.001	56.524	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	SER	0	0.039	0.022	57.114	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.057	0.027	58.222	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	HIS	0	-0.025	-0.016	55.494	0.002	0.002	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.025	-0.027	51.938	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	GLN	0	-0.017	0.008	53.556	0.001	0.001	0.000	0.000	0.000	0.000
248	B	248	LYS	1	1.009	1.010	54.879	-0.052	-0.052	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.056	-0.042	49.689	0.002	0.002	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.025	0.007	50.176	0.003	0.003	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.911	-0.973	50.624	0.051	0.051	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-0.984	-0.986	49.261	0.065	0.065	0.000	0.000	0.000	0.000
253	B	253	ALA	0	-0.036	-0.041	46.487	0.003	0.003	0.000	0.000	0.000	0.000
254	B	254	ALA	0	0.005	0.013	46.300	0.003	0.003	0.000	0.000	0.000	0.000
255	B	255	THR	0	-0.022	-0.001	46.662	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	SER	0	0.030	0.016	43.845	0.004	0.004	0.000	0.000	0.000	0.000
257	B	257	LYS	1	0.910	0.939	36.988	-0.106	-0.106	0.000	0.000	0.000	0.000
258	B	258	GLU	-1	-0.969	-1.004	39.394	0.100	0.100	0.000	0.000	0.000	0.000
259	B	259	MET	0	-0.042	-0.005	40.794	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	ILE	0	0.067	0.048	40.575	0.001	0.001	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.013	-0.001	35.335	0.002	0.002	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.044	-0.031	37.814	0.003	0.003	0.000	0.000	0.000	0.000
263	B	263	LEU	0	0.010	0.019	39.154	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.028	0.029	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	SER	0	-0.047	-0.024	35.783	0.002	0.002	0.000	0.000	0.000	0.000
266	B	266	VAL	0	-0.023	-0.018	37.221	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	TYR	0	0.000	-0.019	40.329	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	268	LYS	1	0.916	0.950	31.380	-0.120	-0.120	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.092	-0.042	37.386	0.003	0.003	0.000	0.000	0.000	0.000
270	B	270	LEU	0	0.001	-0.010	38.562	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.891	-0.902	40.216	0.067	0.067	0.000	0.000	0.000	0.000
272	B	272	ASP	-1	-0.928	-0.961	41.472	0.065	0.065	0.000	0.000	0.000	0.000
273	B	273	GLY	0	-0.028	-0.008	43.980	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	THR	0	-0.051	-0.038	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.905	-0.969	49.726	0.045	0.045	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.061	-0.030	50.393	0.000	0.000	0.000	0.000	0.000	0.000
277	B	277	GLU	-1	-0.829	-0.904	44.464	0.065	0.065	0.000	0.000	0.000	0.000
278	B	278	GLN	0	0.024	0.026	48.451	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.893	0.952	50.860	-0.050	-0.050	0.000	0.000	0.000	0.000
280	B	280	ALA	0	-0.026	-0.012	47.731	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	VAL	0	0.037	0.008	45.600	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.862	-0.930	48.160	0.049	0.049	0.000	0.000	0.000	0.000
283	B	283	TYR	0	-0.008	-0.011	50.317	0.000	0.000	0.000	0.000	0.000	0.000
284	B	284	VAL	0	-0.029	-0.026	44.869	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	LYS	1	0.905	0.970	48.142	-0.046	-0.046	0.000	0.000	0.000	0.000
286	B	286	THR	0	0.007	0.012	49.841	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	287	ILE	0	-0.048	-0.015	48.220	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	TRP	0	-0.020	-0.010	41.103	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	CYS	0	0.015	0.016	48.208	0.000	0.000	0.000	0.000	0.000	0.000
290	B	290	THR	0	-0.051	-0.024	51.146	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	291	ALA	0	-0.027	-0.013	48.062	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	292	TYR	0	0.022	0.001	47.277	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	ARG	1	0.952	0.965	49.653	-0.045	-0.045	0.000	0.000	0.000	0.000
294	B	294	SER	0	-0.006	0.007	52.164	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.025	-0.007	45.509	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	LEU	0	-0.006	0.003	49.119	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.861	0.917	51.525	-0.043	-0.043	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.047	-0.017	51.222	0.000	0.000	0.000	0.000	0.000	0.000
299	B	299	LEU	0	-0.053	-0.045	46.675	0.000	0.000	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.783	-0.872	50.891	0.042	0.042	0.000	0.000	0.000	0.000
301	B	301	ASP	-1	-0.806	-0.892	53.995	0.043	0.043	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.105	-0.071	49.916	0.000	0.000	0.000	0.000	0.000	0.000
303	B	303	LYS	1	0.784	0.889	52.523	-0.041	-0.041	0.000	0.000	0.000	0.000
304	B	304	GLU	-1	-0.953	-0.967	53.691	0.037	0.037	0.000	0.000	0.000	0.000
305	B	305	GLU	-1	-0.943	-0.962	55.729	0.046	0.046	0.000	0.000	0.000	0.000
306	B	306	SER	0	-0.081	-0.044	54.509	0.000	0.000	0.000	0.000	0.000	0.000
307	B	307	LYS	1	0.861	0.950	50.538	-0.050	-0.050	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.930	0.965	44.742	-0.059	-0.059	0.000	0.000	0.000	0.000
309	B	309	LEU	0	0.114	0.046	43.911	0.002	0.002	0.000	0.000	0.000	0.000
310	B	310	ALA	0	-0.062	-0.059	42.568	0.002	0.002	0.000	0.000	0.000	0.000
311	B	311	ASP	-1	-0.968	-0.979	43.304	0.064	0.064	0.000	0.000	0.000	0.000
312	B	312	VAL	0	0.000	0.005	44.899	0.001	0.001	0.000	0.000	0.000	0.000
313	B	313	PRO	0	0.002	0.005	39.490	0.001	0.001	0.000	0.000	0.000	0.000
314	B	314	HIS	0	-0.007	-0.026	37.617	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	315	LEU	0	0.029	0.022	40.789	0.002	0.002	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.068	0.037	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	317	HIS	0	-0.055	-0.049	35.022	0.002	0.002	0.000	0.000	0.000	0.000
318	B	318	ILE	0	-0.027	-0.009	39.460	0.003	0.003	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.082	0.050	41.668	0.000	0.000	0.000	0.000	0.000	0.000
320	B	320	ALA	0	0.020	0.002	38.709	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	321	LEU	0	-0.048	-0.034	35.850	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	LEU	0	0.033	0.011	39.555	0.000	0.000	0.000	0.000	0.000	0.000
323	B	323	LEU	0	0.023	0.015	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	324	CYS	0	-0.125	-0.038	37.641	0.001	0.001	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.004	-0.009	39.763	0.002	0.002	0.000	0.000	0.000	0.000
326	B	326	PRO	0	0.099	0.041	41.705	-0.002	-0.002	0.000	0.000	0.000	0.000
327	B	327	LYS	1	0.850	0.916	43.706	-0.063	-0.063	0.000	0.000	0.000	0.000
328	B	328	LEU	0	-0.049	-0.028	44.570	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	329	LEU	0	-0.020	-0.019	46.098	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	330	ARG	1	0.855	0.923	47.254	-0.049	-0.049	0.000	0.000	0.000	0.000
331	B	331	GLY	0	-0.066	-0.039	51.559	0.001	0.001	0.000	0.000	0.000	0.000
332	B	332	ILE	0	-0.100	-0.059	51.759	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	GLU	-1	-0.731	-0.855	52.478	0.042	0.042	0.000	0.000	0.000	0.000
334	B	334	ASP	-1	-0.867	-0.935	54.551	0.033	0.033	0.000	0.000	0.000	0.000
335	B	335	GLN	0	-0.035	-0.009	57.590	0.001	0.001	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.048	-0.025	53.418	0.001	0.001	0.000	0.000	0.000	0.000
337	B	337	GLU	-1	-0.835	-0.897	54.535	0.037	0.037	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.894	-0.939	55.217	0.035	0.035	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.902	-0.972	54.381	0.044	0.044	0.000	0.000	0.000	0.000
340	B	340	VAL	0	0.005	0.001	49.915	0.002	0.002	0.000	0.000	0.000	0.000
341	B	341	THR	0	0.021	0.011	51.337	0.001	0.001	0.000	0.000	0.000	0.000
342	B	342	SER	0	-0.057	-0.020	53.042	0.000	0.000	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.027	0.007	48.290	0.001	0.001	0.000	0.000	0.000	0.000
344	B	344	CYS	0	-0.047	-0.032	48.262	0.002	0.002	0.000	0.000	0.000	0.000
345	B	345	GLU	-1	-0.913	-0.944	48.863	0.038	0.038	0.000	0.000	0.000	0.000
346	B	346	TRP	0	-0.041	-0.025	49.384	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	LEU	0	-0.054	-0.027	43.926	0.002	0.002	0.000	0.000	0.000	0.000
348	B	348	LEU	0	-0.023	-0.020	45.461	0.001	0.001	0.000	0.000	0.000	0.000
349	B	349	CYS	0	-0.066	-0.012	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	350	ALA	0	-0.003	-0.018	45.350	0.001	0.001	0.000	0.000	0.000	0.000
351	B	351	ASN	0	0.021	0.014	45.564	0.000	0.000	0.000	0.000	0.000	0.000
352	B	352	CYS	0	-0.077	-0.022	42.691	0.002	0.002	0.000	0.000	0.000	0.000
353	B	353	ASP	-1	-0.896	-0.946	37.878	0.068	0.068	0.000	0.000	0.000	0.000
354	B	354	GLU	-1	-0.845	-0.908	37.668	0.059	0.059	0.000	0.000	0.000	0.000
355	B	355	LYS	1	0.835	0.895	32.379	-0.076	-0.076	0.000	0.000	0.000	0.000
356	B	356	ILE	0	0.064	0.064	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	357	LYS	1	0.817	0.898	30.740	-0.114	-0.114	0.000	0.000	0.000	0.000
358	B	358	ASP	-1	-0.711	-0.835	31.558	0.122	0.122	0.000	0.000	0.000	0.000
359	B	359	SER	0	-0.115	-0.062	32.361	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	360	ASP	-1	-0.755	-0.862	33.058	0.114	0.114	0.000	0.000	0.000	0.000
361	B	361	ALA	0	-0.036	-0.020	28.173	0.006	0.006	0.000	0.000	0.000	0.000
362	B	362	PHE	0	0.054	0.030	29.393	0.009	0.009	0.000	0.000	0.000	0.000
363	B	363	GLY	0	0.056	0.037	28.692	0.000	0.000	0.000	0.000	0.000	0.000
364	B	364	TYR	0	-0.097	-0.059	22.148	0.016	0.016	0.000	0.000	0.000	0.000
365	B	365	PHE	0	-0.015	-0.022	26.557	0.009	0.009	0.000	0.000	0.000	0.000
366	B	366	HIS	0	0.027	-0.002	25.605	-0.009	-0.009	0.000	0.000	0.000	0.000
367	B	367	CYS	0	-0.060	0.000	29.393	-0.004	-0.004	0.000	0.000	0.000	0.000
368	B	368	LEU	0	0.017	0.012	32.649	-0.003	-0.003	0.000	0.000	0.000	0.000
369	B	369	GLN	0	0.039	0.021	28.940	-0.004	-0.004	0.000	0.000	0.000	0.000
370	B	370	ARG	1	0.856	0.917	32.521	-0.086	-0.086	0.000	0.000	0.000	0.000
371	B	371	ILE	0	0.067	0.037	33.153	-0.005	-0.005	0.000	0.000	0.000	0.000
372	B	372	GLN	0	-0.016	0.003	29.199	0.013	0.013	0.000	0.000	0.000	0.000
373	B	373	TYR	0	0.037	0.043	29.422	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	374	PRO	0	-0.070	-0.057	28.924	0.003	0.003	0.000	0.000	0.000	0.000
375	B	375	LEU	0	0.053	0.024	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	376	THR	0	-0.029	-0.014	34.782	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	377	ARG	1	0.893	0.947	36.913	-0.055	-0.055	0.000	0.000	0.000	0.000
378	B	378	THR	0	0.032	0.004	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
379	B	379	GLN	0	-0.032	-0.041	34.147	0.000	0.000	0.000	0.000	0.000	0.000
380	B	380	LEU	0	0.016	0.014	39.422	0.000	0.000	0.000	0.000	0.000	0.000
381	B	381	ALA	0	0.063	0.030	41.202	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	382	GLN	0	-0.009	-0.016	40.508	0.001	0.001	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.765	0.872	39.434	-0.063	-0.063	0.000	0.000	0.000	0.000
384	B	384	LEU	0	0.041	0.011	42.675	0.000	0.000	0.000	0.000	0.000	0.000
385	B	385	VAL	0	0.041	0.016	46.049	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.842	-0.903	41.818	0.056	0.056	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.102	-0.053	44.058	0.000	0.000	0.000	0.000	0.000	0.000
388	B	388	GLU	-1	-0.878	-0.949	47.360	0.041	0.041	0.000	0.000	0.000	0.000
389	B	389	ASP	-1	-0.982	-0.977	49.020	0.036	0.036	0.000	0.000	0.000	0.000
390	B	390	GLU	-1	-0.927	-0.927	47.074	0.046	0.046	0.000	0.000	0.000	0.000
391	B	391	ASP	-1	-1.002	-1.002	50.555	0.035	0.035	0.000	0.000	0.000	0.000

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