FMO DATABASE

FMODB ID: 749ZK

Calculation Name: 1SU3-B-Xray549

Preferred Name: Matrix metalloproteinase-1

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | sulfate ion | calcium ion | zinc ion | chloride ion

Ligand 3-letter code: EPE | SO4 | CA | ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SU3

Chain ID: B

ChEMBL ID: CHEMBL332

UniProt ID: P03956

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7725076.836551
FMO2-HF: Nuclear repulsion	7555186.599447
FMO2-HF: Total energy	-169890.237104
FMO2-MP2: Total energy	-170390.947445

3D Structure Molmil

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:31:VAL)

Summations of interaction energy for fragment #1(B:31:VAL)

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.
-25.405	-21.761	4.429	-2.865	-5.206	-0.027

Interaction energy analysis for fragmet #1(B:31:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.907

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	33	LEU	0	-0.012	-0.006	1.792	3.806	5.199	4.247	-2.388	-3.252	-0.021
4	B	34	VAL	0	0.028	0.008	2.836	3.864	5.356	0.174	-0.354	-1.311	-0.005
5	B	35	GLN	0	-0.037	-0.024	4.763	3.864	4.086	-0.001	-0.025	-0.196	0.000
38	B	79	PRO	0	0.015	0.015	4.100	1.840	1.959	-0.001	-0.011	-0.107	0.000
43	B	84	LEU	0	-0.039	-0.028	3.618	-2.454	-2.036	0.010	-0.087	-0.340	-0.001
6	B	36	LYS	1	0.942	0.960	5.401	41.229	41.229	0.000	0.000	0.000	0.000
7	B	37	TYR	0	0.034	0.021	7.435	3.628	3.628	0.000	0.000	0.000	0.000
8	B	38	LEU	0	0.003	-0.016	7.821	2.762	2.762	0.000	0.000	0.000	0.000
9	B	39	GLU	-1	-0.899	-0.934	10.642	-25.674	-25.674	0.000	0.000	0.000	0.000
10	B	40	LYS	1	0.868	0.942	10.303	24.340	24.340	0.000	0.000	0.000	0.000
11	B	41	TYR	0	0.013	-0.001	11.709	1.544	1.544	0.000	0.000	0.000	0.000
12	B	42	TYR	0	0.017	-0.010	13.213	0.464	0.464	0.000	0.000	0.000	0.000
13	B	43	ASN	0	-0.025	-0.010	15.374	0.661	0.661	0.000	0.000	0.000	0.000
14	B	44	LEU	0	-0.078	-0.026	10.545	0.350	0.350	0.000	0.000	0.000	0.000
15	B	45	LYS	0	0.051	0.027	13.767	-5.702	-5.702	0.000	0.000	0.000	0.000
16	B	57	SER	0	-0.002	0.018	10.159	-0.287	-0.287	0.000	0.000	0.000	0.000
17	B	58	GLY	0	-0.003	-0.014	12.169	0.102	0.102	0.000	0.000	0.000	0.000
18	B	59	PRO	0	0.075	0.006	13.378	-0.734	-0.734	0.000	0.000	0.000	0.000
19	B	60	VAL	0	0.067	0.035	6.831	0.121	0.121	0.000	0.000	0.000	0.000
20	B	61	VAL	0	-0.037	-0.010	9.992	-1.091	-1.091	0.000	0.000	0.000	0.000
21	B	62	GLU	-1	-0.822	-0.899	11.308	-18.419	-18.419	0.000	0.000	0.000	0.000
22	B	63	LYS	0	0.036	0.033	11.907	0.793	0.793	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.027	-0.009	6.940	-0.633	-0.633	0.000	0.000	0.000	0.000
24	B	65	LYS	1	0.810	0.891	10.948	19.398	19.398	0.000	0.000	0.000	0.000
25	B	66	GLN	0	-0.009	-0.012	14.428	0.780	0.780	0.000	0.000	0.000	0.000
26	B	67	MET	0	-0.015	0.017	10.915	0.124	0.124	0.000	0.000	0.000	0.000
27	B	68	GLN	0	-0.007	-0.042	11.127	1.400	1.400	0.000	0.000	0.000	0.000
28	B	69	GLU	-1	-0.924	-0.968	14.624	-14.435	-14.435	0.000	0.000	0.000	0.000
29	B	70	PHE	0	-0.034	-0.014	17.148	0.678	0.678	0.000	0.000	0.000	0.000
30	B	71	PHE	0	0.000	-0.017	15.169	0.361	0.361	0.000	0.000	0.000	0.000
31	B	72	GLY	0	0.025	0.026	17.307	0.115	0.115	0.000	0.000	0.000	0.000
32	B	73	LEU	0	-0.053	-0.019	12.663	-0.022	-0.022	0.000	0.000	0.000	0.000
33	B	74	LYS	1	0.828	0.896	15.368	19.408	19.408	0.000	0.000	0.000	0.000
34	B	75	VAL	0	0.056	0.039	14.925	-1.695	-1.695	0.000	0.000	0.000	0.000
35	B	76	THR	0	-0.028	-0.002	12.289	-0.048	-0.048	0.000	0.000	0.000	0.000
36	B	77	GLY	0	0.018	0.009	11.829	0.644	0.644	0.000	0.000	0.000	0.000
37	B	78	LYS	1	0.830	0.891	8.534	21.716	21.716	0.000	0.000	0.000	0.000
39	B	80	ASP	-1	-0.820	-0.891	6.418	-27.996	-27.996	0.000	0.000	0.000	0.000
40	B	81	ALA	0	0.033	-0.007	8.151	-1.552	-1.552	0.000	0.000	0.000	0.000
41	B	82	GLU	-1	-0.795	-0.869	9.214	-19.658	-19.658	0.000	0.000	0.000	0.000
42	B	83	THR	0	0.031	-0.006	8.494	0.589	0.589	0.000	0.000	0.000	0.000
44	B	85	LYS	1	0.813	0.911	7.178	20.132	20.132	0.000	0.000	0.000	0.000
45	B	86	VAL	0	0.038	0.018	10.372	1.244	1.244	0.000	0.000	0.000	0.000
46	B	87	MET	0	-0.025	-0.012	6.956	-2.285	-2.285	0.000	0.000	0.000	0.000
47	B	88	LYS	1	0.822	0.919	7.796	22.569	22.569	0.000	0.000	0.000	0.000
48	B	89	GLN	0	-0.017	0.004	9.541	0.683	0.683	0.000	0.000	0.000	0.000
49	B	90	PRO	0	0.020	0.025	13.399	-0.459	-0.459	0.000	0.000	0.000	0.000
50	B	91	ARG	1	0.761	0.848	13.813	19.174	19.174	0.000	0.000	0.000	0.000
51	B	92	CYS	0	-0.029	0.020	17.329	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	93	GLY	0	0.013	-0.009	17.016	-0.916	-0.916	0.000	0.000	0.000	0.000
53	B	94	VAL	0	-0.059	-0.033	18.085	-0.182	-0.182	0.000	0.000	0.000	0.000
54	B	95	PRO	0	-0.043	-0.023	17.954	-0.493	-0.493	0.000	0.000	0.000	0.000
55	B	96	ASP	-1	-0.777	-0.849	17.854	-16.471	-16.471	0.000	0.000	0.000	0.000
56	B	97	VAL	0	-0.011	0.000	18.038	0.661	0.661	0.000	0.000	0.000	0.000
57	B	98	ALA	0	0.041	0.024	20.980	0.083	0.083	0.000	0.000	0.000	0.000
58	B	99	GLN	0	-0.112	-0.059	18.963	-0.679	-0.679	0.000	0.000	0.000	0.000
59	B	100	PHE	0	-0.002	0.008	17.220	-0.076	-0.076	0.000	0.000	0.000	0.000
60	B	101	VAL	0	0.043	0.052	22.838	0.577	0.577	0.000	0.000	0.000	0.000
61	B	102	LEU	0	-0.063	-0.047	24.707	-0.342	-0.342	0.000	0.000	0.000	0.000
62	B	103	THR	0	-0.061	-0.055	27.327	0.240	0.240	0.000	0.000	0.000	0.000
63	B	104	GLU	-1	-0.725	-0.873	27.807	-10.987	-10.987	0.000	0.000	0.000	0.000
64	B	105	GLY	0	0.035	0.033	31.569	0.201	0.201	0.000	0.000	0.000	0.000
65	B	106	ASN	0	-0.078	-0.046	34.597	0.231	0.231	0.000	0.000	0.000	0.000
66	B	107	PRO	0	-0.028	0.015	31.568	0.249	0.249	0.000	0.000	0.000	0.000
67	B	108	ARG	1	0.852	0.915	33.806	8.106	8.106	0.000	0.000	0.000	0.000
68	B	109	TRP	0	0.019	-0.007	35.402	0.225	0.225	0.000	0.000	0.000	0.000
69	B	110	GLU	-1	-0.938	-0.963	39.266	-7.386	-7.386	0.000	0.000	0.000	0.000
70	B	111	GLN	0	-0.067	-0.029	42.073	0.202	0.202	0.000	0.000	0.000	0.000
71	B	112	THR	0	0.004	-0.013	42.337	-0.129	-0.129	0.000	0.000	0.000	0.000
72	B	113	HIS	0	-0.059	-0.014	43.115	-0.037	-0.037	0.000	0.000	0.000	0.000
73	B	114	LEU	0	0.036	0.020	38.013	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	115	THR	0	-0.032	-0.040	41.353	0.039	0.039	0.000	0.000	0.000	0.000
75	B	116	TYR	0	0.039	0.005	36.742	-0.220	-0.220	0.000	0.000	0.000	0.000
76	B	117	ARG	1	0.893	0.939	37.099	7.961	7.961	0.000	0.000	0.000	0.000
77	B	118	ILE	0	-0.019	0.002	34.315	-0.207	-0.207	0.000	0.000	0.000	0.000
78	B	119	GLU	-1	-0.924	-0.952	32.937	-8.852	-8.852	0.000	0.000	0.000	0.000
79	B	120	ASN	0	-0.072	-0.055	30.261	0.179	0.179	0.000	0.000	0.000	0.000
80	B	121	TYR	0	-0.086	-0.087	33.390	0.019	0.019	0.000	0.000	0.000	0.000
81	B	122	THR	0	0.026	0.013	28.571	0.145	0.145	0.000	0.000	0.000	0.000
82	B	123	PRO	0	-0.076	-0.043	29.864	0.314	0.314	0.000	0.000	0.000	0.000
83	B	124	ASP	-1	-0.851	-0.905	27.488	-10.365	-10.365	0.000	0.000	0.000	0.000
84	B	125	LEU	0	-0.061	-0.029	31.117	0.151	0.151	0.000	0.000	0.000	0.000
85	B	126	PRO	0	-0.011	0.000	33.925	0.138	0.138	0.000	0.000	0.000	0.000
86	B	127	ARG	1	0.964	0.969	36.923	7.697	7.697	0.000	0.000	0.000	0.000
87	B	128	ALA	0	0.023	0.018	38.270	-0.042	-0.042	0.000	0.000	0.000	0.000
88	B	129	ASP	-1	-0.827	-0.913	35.717	-8.090	-8.090	0.000	0.000	0.000	0.000
89	B	130	VAL	0	-0.004	-0.001	32.973	-0.163	-0.163	0.000	0.000	0.000	0.000
90	B	131	ASP	-1	-0.784	-0.861	35.015	-7.879	-7.879	0.000	0.000	0.000	0.000
91	B	132	HIS	0	0.042	0.016	37.796	-0.129	-0.129	0.000	0.000	0.000	0.000
92	B	133	ALA	0	-0.022	-0.012	32.572	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	134	ILE	0	0.038	0.019	31.687	-0.192	-0.192	0.000	0.000	0.000	0.000
94	B	135	GLU	-1	-0.962	-0.969	34.843	-7.363	-7.363	0.000	0.000	0.000	0.000
95	B	136	LYS	1	0.913	0.947	36.344	8.348	8.348	0.000	0.000	0.000	0.000
96	B	137	ALA	0	-0.037	-0.005	32.711	-0.033	-0.033	0.000	0.000	0.000	0.000
97	B	138	PHE	0	0.053	0.021	34.629	-0.077	-0.077	0.000	0.000	0.000	0.000
98	B	139	GLN	0	-0.040	0.002	37.179	0.029	0.029	0.000	0.000	0.000	0.000
99	B	140	LEU	0	-0.052	-0.018	33.682	0.108	0.108	0.000	0.000	0.000	0.000
100	B	141	TRP	0	0.039	0.008	30.788	0.168	0.168	0.000	0.000	0.000	0.000
101	B	142	SER	0	-0.020	-0.002	37.335	0.170	0.170	0.000	0.000	0.000	0.000
102	B	143	ASN	0	-0.031	-0.018	40.477	0.329	0.329	0.000	0.000	0.000	0.000
103	B	144	VAL	0	-0.070	-0.024	37.733	0.189	0.189	0.000	0.000	0.000	0.000
104	B	145	THR	0	0.021	-0.007	39.110	0.009	0.009	0.000	0.000	0.000	0.000
105	B	146	PRO	0	-0.035	-0.021	42.184	0.108	0.108	0.000	0.000	0.000	0.000
106	B	147	LEU	0	-0.016	0.015	38.234	0.115	0.115	0.000	0.000	0.000	0.000
107	B	148	THR	0	-0.044	-0.021	42.358	0.105	0.105	0.000	0.000	0.000	0.000
108	B	149	PHE	0	0.043	0.014	37.991	-0.063	-0.063	0.000	0.000	0.000	0.000
109	B	150	THR	0	-0.024	-0.015	42.221	0.159	0.159	0.000	0.000	0.000	0.000
110	B	151	LYS	1	0.868	0.948	39.645	7.481	7.481	0.000	0.000	0.000	0.000
111	B	152	VAL	0	-0.011	-0.011	41.535	0.211	0.211	0.000	0.000	0.000	0.000
112	B	153	SER	0	-0.013	-0.030	41.790	-0.159	-0.159	0.000	0.000	0.000	0.000
113	B	154	GLU	-1	-0.961	-0.965	42.946	-6.720	-6.720	0.000	0.000	0.000	0.000
114	B	155	GLY	0	0.003	-0.001	43.393	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	156	GLN	0	-0.002	-0.019	36.440	-0.157	-0.157	0.000	0.000	0.000	0.000
116	B	157	ALA	0	-0.012	-0.012	38.337	0.208	0.208	0.000	0.000	0.000	0.000
117	B	158	ASP	-1	-0.812	-0.874	38.119	-7.796	-7.796	0.000	0.000	0.000	0.000
118	B	159	ILE	0	0.004	-0.001	32.972	-0.238	-0.238	0.000	0.000	0.000	0.000
119	B	160	MET	0	-0.040	0.010	33.452	0.338	0.338	0.000	0.000	0.000	0.000
120	B	161	ILE	0	-0.008	-0.007	30.920	-0.301	-0.301	0.000	0.000	0.000	0.000
121	B	162	SER	0	-0.001	-0.017	30.072	0.151	0.151	0.000	0.000	0.000	0.000
122	B	163	PHE	0	-0.020	-0.002	27.264	-0.279	-0.279	0.000	0.000	0.000	0.000
123	B	164	VAL	0	-0.010	-0.013	24.588	0.334	0.334	0.000	0.000	0.000	0.000
124	B	165	ARG	1	0.874	0.921	22.565	11.711	11.711	0.000	0.000	0.000	0.000
125	B	166	GLY	0	0.040	0.026	19.419	0.219	0.219	0.000	0.000	0.000	0.000
126	B	167	ASP	-1	-0.905	-0.949	20.214	-14.411	-14.411	0.000	0.000	0.000	0.000
127	B	168	HIS	1	0.776	0.870	21.719	13.309	13.309	0.000	0.000	0.000	0.000
128	B	169	ARG	1	0.898	0.940	25.322	9.798	9.798	0.000	0.000	0.000	0.000
129	B	170	ASP	-1	-0.666	-0.832	23.634	-12.377	-12.377	0.000	0.000	0.000	0.000
130	B	171	ASN	0	-0.077	-0.042	22.656	0.074	0.074	0.000	0.000	0.000	0.000
131	B	172	SER	0	-0.017	0.012	19.794	-0.806	-0.806	0.000	0.000	0.000	0.000
132	B	173	PRO	0	-0.019	-0.001	17.621	0.323	0.323	0.000	0.000	0.000	0.000
133	B	174	PHE	0	-0.049	-0.008	17.639	-0.636	-0.636	0.000	0.000	0.000	0.000
134	B	175	ASP	-1	-0.899	-0.982	13.070	-19.923	-19.923	0.000	0.000	0.000	0.000
135	B	176	GLY	0	-0.003	0.014	14.781	-0.575	-0.575	0.000	0.000	0.000	0.000
136	B	177	PRO	0	-0.048	-0.018	16.862	0.029	0.029	0.000	0.000	0.000	0.000
137	B	178	GLY	0	-0.020	-0.005	15.333	-0.936	-0.936	0.000	0.000	0.000	0.000
138	B	179	GLY	0	-0.024	-0.008	13.157	-0.521	-0.521	0.000	0.000	0.000	0.000
139	B	180	ASN	0	-0.036	-0.025	13.815	0.874	0.874	0.000	0.000	0.000	0.000
140	B	181	LEU	0	0.025	0.022	16.269	0.652	0.652	0.000	0.000	0.000	0.000
141	B	182	ALA	0	0.015	-0.009	19.609	0.752	0.752	0.000	0.000	0.000	0.000
142	B	183	HIS	1	0.804	0.894	20.234	12.432	12.432	0.000	0.000	0.000	0.000
143	B	184	ALA	0	0.017	0.030	22.932	0.388	0.388	0.000	0.000	0.000	0.000
144	B	185	PHE	0	-0.037	-0.011	25.113	-0.471	-0.471	0.000	0.000	0.000	0.000
145	B	186	GLN	0	0.010	0.003	26.995	0.554	0.554	0.000	0.000	0.000	0.000
146	B	187	PRO	0	-0.010	0.011	30.120	0.087	0.087	0.000	0.000	0.000	0.000
147	B	188	GLY	0	0.009	0.007	33.912	-0.080	-0.080	0.000	0.000	0.000	0.000
148	B	189	PRO	0	0.002	0.001	35.809	0.053	0.053	0.000	0.000	0.000	0.000
149	B	190	GLY	0	-0.054	-0.034	35.087	-0.232	-0.232	0.000	0.000	0.000	0.000
150	B	191	ILE	0	0.000	0.010	28.220	0.077	0.077	0.000	0.000	0.000	0.000
151	B	192	GLY	0	-0.011	0.003	31.049	-0.306	-0.306	0.000	0.000	0.000	0.000
152	B	193	GLY	0	0.041	0.018	31.639	0.270	0.270	0.000	0.000	0.000	0.000
153	B	194	ASP	-1	-0.853	-0.905	30.246	-9.503	-9.503	0.000	0.000	0.000	0.000
154	B	195	ALA	0	-0.017	-0.024	27.932	-0.409	-0.409	0.000	0.000	0.000	0.000
155	B	196	HIS	0	-0.018	-0.013	24.910	-0.161	-0.161	0.000	0.000	0.000	0.000
156	B	197	PHE	0	0.016	-0.007	24.223	-0.386	-0.386	0.000	0.000	0.000	0.000
157	B	198	ASP	-1	-0.706	-0.872	19.248	-13.783	-13.783	0.000	0.000	0.000	0.000
158	B	199	GLU	-1	-0.858	-0.931	22.529	-10.158	-10.158	0.000	0.000	0.000	0.000
159	B	200	ASP	-1	-0.878	-0.914	20.107	-12.789	-12.789	0.000	0.000	0.000	0.000
160	B	201	GLU	-1	-0.838	-0.915	18.315	-15.383	-15.383	0.000	0.000	0.000	0.000
161	B	202	ARG	1	0.809	0.904	21.982	12.145	12.145	0.000	0.000	0.000	0.000
162	B	203	TRP	0	0.004	-0.009	23.304	-0.049	-0.049	0.000	0.000	0.000	0.000
163	B	204	THR	0	-0.070	-0.061	26.928	0.448	0.448	0.000	0.000	0.000	0.000
164	B	205	ASN	0	-0.001	-0.010	29.539	-0.189	-0.189	0.000	0.000	0.000	0.000
165	B	206	ASN	0	-0.026	-0.021	30.600	-0.040	-0.040	0.000	0.000	0.000	0.000
166	B	207	PHE	0	0.037	0.008	28.121	-0.145	-0.145	0.000	0.000	0.000	0.000
167	B	208	ARG	1	0.900	0.966	26.542	9.670	9.670	0.000	0.000	0.000	0.000
168	B	209	GLU	-1	-0.893	-0.916	19.987	-13.960	-13.960	0.000	0.000	0.000	0.000
169	B	210	TYR	0	0.052	0.024	18.140	0.041	0.041	0.000	0.000	0.000	0.000
170	B	211	ASN	0	-0.007	-0.016	24.234	0.388	0.388	0.000	0.000	0.000	0.000
171	B	212	LEU	0	0.074	0.030	27.194	-0.165	-0.165	0.000	0.000	0.000	0.000
172	B	213	HIS	0	-0.028	-0.016	28.773	0.069	0.069	0.000	0.000	0.000	0.000
173	B	214	ARG	1	0.817	0.895	24.494	12.041	12.041	0.000	0.000	0.000	0.000
174	B	215	VAL	0	0.012	0.021	23.730	-0.175	-0.175	0.000	0.000	0.000	0.000
175	B	216	ALA	0	0.034	0.017	26.201	-0.061	-0.061	0.000	0.000	0.000	0.000
176	B	217	ALA	0	-0.017	-0.015	29.329	0.106	0.106	0.000	0.000	0.000	0.000
177	B	218	HIS	0	0.000	-0.007	22.826	-0.024	-0.024	0.000	0.000	0.000	0.000
178	B	219	GLU	-1	-0.754	-0.895	23.586	-12.689	-12.689	0.000	0.000	0.000	0.000
179	B	220	LEU	0	0.009	-0.010	27.341	0.094	0.094	0.000	0.000	0.000	0.000
180	B	221	GLY	0	0.047	0.017	29.834	0.267	0.267	0.000	0.000	0.000	0.000
181	B	222	HIS	1	0.766	0.878	23.330	12.626	12.626	0.000	0.000	0.000	0.000
182	B	223	SER	0	0.018	0.000	28.520	0.064	0.064	0.000	0.000	0.000	0.000
183	B	224	LEU	0	-0.039	-0.012	31.476	0.407	0.407	0.000	0.000	0.000	0.000
184	B	225	GLY	0	0.049	0.044	31.698	0.282	0.282	0.000	0.000	0.000	0.000
185	B	226	LEU	0	-0.050	-0.007	29.077	-0.099	-0.099	0.000	0.000	0.000	0.000
186	B	227	SER	0	0.021	0.004	24.990	-0.393	-0.393	0.000	0.000	0.000	0.000
187	B	228	HIS	0	-0.040	-0.044	19.732	0.763	0.763	0.000	0.000	0.000	0.000
188	B	229	SER	0	-0.013	-0.032	23.572	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	230	THR	0	0.017	-0.002	21.324	-0.341	-0.341	0.000	0.000	0.000	0.000
190	B	231	ASP	-1	-0.828	-0.869	22.914	-11.250	-11.250	0.000	0.000	0.000	0.000
191	B	232	ILE	0	0.001	-0.012	20.556	0.103	0.103	0.000	0.000	0.000	0.000
192	B	233	GLY	0	-0.037	-0.032	23.772	0.016	0.016	0.000	0.000	0.000	0.000
193	B	234	ALA	0	0.012	0.019	26.560	0.452	0.452	0.000	0.000	0.000	0.000
194	B	235	LEU	0	-0.038	-0.028	26.056	-0.449	-0.449	0.000	0.000	0.000	0.000
195	B	236	MET	0	0.013	0.028	25.788	-0.304	-0.304	0.000	0.000	0.000	0.000
196	B	237	TYR	0	-0.024	0.009	18.285	-0.629	-0.629	0.000	0.000	0.000	0.000
197	B	238	PRO	0	0.015	0.014	17.816	0.118	0.118	0.000	0.000	0.000	0.000
198	B	239	SER	0	-0.022	-0.015	16.298	-0.216	-0.216	0.000	0.000	0.000	0.000
199	B	240	TYR	0	0.014	0.013	18.716	1.040	1.040	0.000	0.000	0.000	0.000
200	B	241	THR	0	0.009	0.014	20.483	-0.193	-0.193	0.000	0.000	0.000	0.000
201	B	242	PHE	0	0.041	0.029	23.269	0.428	0.428	0.000	0.000	0.000	0.000
202	B	243	SER	0	0.024	0.023	26.438	-0.181	-0.181	0.000	0.000	0.000	0.000
203	B	244	GLY	0	-0.006	0.004	29.573	0.345	0.345	0.000	0.000	0.000	0.000
204	B	245	ASP	-1	-0.950	-0.976	31.875	-8.560	-8.560	0.000	0.000	0.000	0.000
205	B	246	VAL	0	-0.035	-0.004	30.352	-0.238	-0.238	0.000	0.000	0.000	0.000
206	B	247	GLN	0	-0.005	-0.018	32.608	0.315	0.315	0.000	0.000	0.000	0.000
207	B	248	LEU	0	0.003	0.016	32.457	-0.286	-0.286	0.000	0.000	0.000	0.000
208	B	249	ALA	0	0.031	0.015	30.797	0.262	0.262	0.000	0.000	0.000	0.000
209	B	250	GLN	0	-0.055	-0.055	32.726	0.165	0.165	0.000	0.000	0.000	0.000
210	B	251	ASP	-1	-0.817	-0.876	28.734	-10.739	-10.739	0.000	0.000	0.000	0.000
211	B	252	ASP	-1	-0.714	-0.849	29.513	-10.542	-10.542	0.000	0.000	0.000	0.000
212	B	253	ILE	0	-0.020	-0.011	32.075	0.173	0.173	0.000	0.000	0.000	0.000
213	B	254	ASP	-1	-0.881	-0.940	34.882	-8.357	-8.357	0.000	0.000	0.000	0.000
214	B	255	GLY	0	0.000	0.004	32.629	0.115	0.115	0.000	0.000	0.000	0.000
215	B	256	ILE	0	0.000	0.001	33.652	0.092	0.092	0.000	0.000	0.000	0.000
216	B	257	GLN	0	0.014	0.007	35.611	0.420	0.420	0.000	0.000	0.000	0.000
217	B	258	ALA	0	-0.052	-0.014	35.987	0.237	0.237	0.000	0.000	0.000	0.000
218	B	259	ILE	0	-0.042	0.003	33.458	0.090	0.090	0.000	0.000	0.000	0.000
219	B	260	TYR	0	-0.028	-0.050	36.026	0.301	0.301	0.000	0.000	0.000	0.000
220	B	261	GLY	0	0.009	0.015	41.071	0.236	0.236	0.000	0.000	0.000	0.000
221	B	262	ARG	1	0.895	0.936	41.990	7.085	7.085	0.000	0.000	0.000	0.000
222	B	263	SER	0	-0.043	-0.014	43.964	0.155	0.155	0.000	0.000	0.000	0.000
223	B	264	GLN	0	-0.016	-0.037	45.724	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	265	ASN	0	-0.023	0.004	46.754	0.257	0.257	0.000	0.000	0.000	0.000
225	B	266	PRO	0	-0.010	-0.001	48.261	-0.088	-0.088	0.000	0.000	0.000	0.000
226	B	267	VAL	0	-0.043	-0.035	46.933	0.002	0.002	0.000	0.000	0.000	0.000
227	B	268	GLN	0	0.062	0.035	41.828	-0.043	-0.043	0.000	0.000	0.000	0.000
228	B	269	PRO	0	-0.043	-0.028	41.991	-0.038	-0.038	0.000	0.000	0.000	0.000
229	B	270	ILE	0	-0.001	0.010	39.821	-0.115	-0.115	0.000	0.000	0.000	0.000
230	B	271	GLY	0	0.079	0.053	35.990	0.009	0.009	0.000	0.000	0.000	0.000
231	B	272	PRO	0	-0.105	-0.049	32.954	0.075	0.075	0.000	0.000	0.000	0.000
232	B	273	GLN	0	-0.023	-0.017	31.476	-0.057	-0.057	0.000	0.000	0.000	0.000
233	B	274	THR	0	-0.050	-0.059	27.036	0.132	0.132	0.000	0.000	0.000	0.000
234	B	275	PRO	0	-0.026	-0.004	29.390	0.184	0.184	0.000	0.000	0.000	0.000
235	B	276	LYS	1	1.010	0.986	29.287	9.327	9.327	0.000	0.000	0.000	0.000
236	B	277	ALA	0	0.063	0.036	27.978	0.320	0.320	0.000	0.000	0.000	0.000
237	B	278	CYS	0	0.040	0.006	29.845	0.271	0.271	0.000	0.000	0.000	0.000
238	B	279	ASP	-1	-0.873	-0.920	32.054	-8.383	-8.383	0.000	0.000	0.000	0.000
239	B	280	SER	0	-0.038	-0.023	34.914	0.176	0.176	0.000	0.000	0.000	0.000
240	B	281	LYS	1	0.857	0.896	37.980	7.907	7.907	0.000	0.000	0.000	0.000
241	B	282	LEU	0	0.000	0.023	32.236	0.123	0.123	0.000	0.000	0.000	0.000
242	B	283	THR	0	-0.039	-0.030	36.405	0.158	0.158	0.000	0.000	0.000	0.000
243	B	284	PHE	0	-0.006	-0.014	32.203	-0.218	-0.218	0.000	0.000	0.000	0.000
244	B	285	ASP	-1	-0.801	-0.888	35.681	-8.345	-8.345	0.000	0.000	0.000	0.000
245	B	286	ALA	0	-0.002	0.003	34.813	0.173	0.173	0.000	0.000	0.000	0.000
246	B	287	ILE	0	-0.042	-0.027	32.601	-0.227	-0.227	0.000	0.000	0.000	0.000
247	B	288	THR	0	-0.043	-0.025	31.056	0.390	0.390	0.000	0.000	0.000	0.000
248	B	289	THR	0	-0.043	-0.026	30.931	-0.190	-0.190	0.000	0.000	0.000	0.000
249	B	290	ILE	0	0.030	0.015	26.209	0.117	0.117	0.000	0.000	0.000	0.000
250	B	291	ARG	1	0.776	0.841	23.646	10.986	10.986	0.000	0.000	0.000	0.000
251	B	292	GLY	0	0.015	0.021	26.415	-0.302	-0.302	0.000	0.000	0.000	0.000
252	B	293	GLU	-1	-0.877	-0.924	22.492	-13.005	-13.005	0.000	0.000	0.000	0.000
253	B	294	VAL	0	-0.033	-0.039	27.007	0.480	0.480	0.000	0.000	0.000	0.000
254	B	295	MET	0	-0.032	0.010	24.318	-0.270	-0.270	0.000	0.000	0.000	0.000
255	B	296	PHE	0	0.002	-0.008	28.609	0.477	0.477	0.000	0.000	0.000	0.000
256	B	297	PHE	0	0.016	-0.007	28.958	-0.371	-0.371	0.000	0.000	0.000	0.000
257	B	298	LYS	1	0.782	0.876	31.320	8.894	8.894	0.000	0.000	0.000	0.000
258	B	299	ASP	-1	-0.796	-0.892	31.586	-9.133	-9.133	0.000	0.000	0.000	0.000
259	B	300	ARG	1	0.859	0.929	29.544	10.377	10.377	0.000	0.000	0.000	0.000
260	B	301	PHE	0	-0.009	-0.005	26.239	-0.241	-0.241	0.000	0.000	0.000	0.000
261	B	302	TYR	0	-0.055	-0.051	20.610	0.535	0.535	0.000	0.000	0.000	0.000
262	B	303	MET	0	0.005	-0.004	25.942	-0.274	-0.274	0.000	0.000	0.000	0.000
263	B	304	ARG	1	0.807	0.866	19.360	14.612	14.612	0.000	0.000	0.000	0.000
264	B	305	THR	0	0.038	0.025	24.190	-0.367	-0.367	0.000	0.000	0.000	0.000
265	B	306	ASN	0	0.029	-0.001	17.016	-0.566	-0.566	0.000	0.000	0.000	0.000
266	B	307	PRO	0	0.017	0.013	17.516	-0.016	-0.016	0.000	0.000	0.000	0.000
267	B	308	PHE	0	-0.044	-0.032	13.061	-0.828	-0.828	0.000	0.000	0.000	0.000
268	B	309	TYR	0	0.010	-0.002	16.162	-0.806	-0.806	0.000	0.000	0.000	0.000
269	B	310	PRO	0	-0.011	0.014	19.748	0.306	0.306	0.000	0.000	0.000	0.000
270	B	311	GLU	-1	-0.891	-0.950	22.513	-12.039	-12.039	0.000	0.000	0.000	0.000
271	B	312	VAL	0	-0.058	-0.043	24.012	0.363	0.363	0.000	0.000	0.000	0.000
272	B	313	GLU	-1	-0.774	-0.807	19.711	-15.746	-15.746	0.000	0.000	0.000	0.000
273	B	314	LEU	0	0.003	-0.013	21.966	0.649	0.649	0.000	0.000	0.000	0.000
274	B	315	ASN	0	0.059	0.032	19.359	-0.117	-0.117	0.000	0.000	0.000	0.000
275	B	316	PHE	0	0.036	0.011	23.146	0.690	0.690	0.000	0.000	0.000	0.000
276	B	317	ILE	0	0.004	-0.003	24.462	-0.329	-0.329	0.000	0.000	0.000	0.000
277	B	318	SER	0	-0.046	-0.052	25.896	-0.195	-0.195	0.000	0.000	0.000	0.000
278	B	319	VAL	0	-0.012	0.007	19.373	-0.163	-0.163	0.000	0.000	0.000	0.000
279	B	320	PHE	0	-0.056	-0.021	19.490	-0.552	-0.552	0.000	0.000	0.000	0.000
280	B	321	TRP	0	-0.001	-0.013	23.316	0.164	0.164	0.000	0.000	0.000	0.000
281	B	322	PRO	0	0.013	0.007	24.858	0.429	0.429	0.000	0.000	0.000	0.000
282	B	323	GLN	0	-0.026	-0.013	27.432	0.073	0.073	0.000	0.000	0.000	0.000
283	B	324	LEU	0	-0.025	-0.007	30.051	0.398	0.398	0.000	0.000	0.000	0.000
284	B	325	PRO	0	-0.055	-0.014	31.831	-0.101	-0.101	0.000	0.000	0.000	0.000
285	B	326	ASN	0	0.025	-0.009	31.412	-0.342	-0.342	0.000	0.000	0.000	0.000
286	B	327	GLY	0	0.022	0.018	33.829	0.318	0.318	0.000	0.000	0.000	0.000
287	B	328	LEU	0	-0.051	-0.023	32.252	0.251	0.251	0.000	0.000	0.000	0.000
288	B	329	GLU	-1	-0.828	-0.922	36.467	-7.349	-7.349	0.000	0.000	0.000	0.000
289	B	330	ALA	0	0.003	0.004	38.462	0.115	0.115	0.000	0.000	0.000	0.000
290	B	331	ALA	0	-0.007	-0.010	33.812	-0.139	-0.139	0.000	0.000	0.000	0.000
291	B	332	TYR	0	-0.087	-0.057	35.712	0.177	0.177	0.000	0.000	0.000	0.000
292	B	333	GLU	-1	-0.747	-0.841	30.771	-9.863	-9.863	0.000	0.000	0.000	0.000
293	B	334	PHE	0	-0.025	-0.033	34.658	0.290	0.290	0.000	0.000	0.000	0.000
294	B	335	ALA	0	0.064	0.025	33.357	-0.058	-0.058	0.000	0.000	0.000	0.000
295	B	336	ASP	-1	-0.902	-0.942	33.913	-7.909	-7.909	0.000	0.000	0.000	0.000
296	B	337	ARG	1	0.873	0.929	35.410	7.649	7.649	0.000	0.000	0.000	0.000
297	B	338	ASP	-1	-0.781	-0.851	28.536	-10.649	-10.649	0.000	0.000	0.000	0.000
298	B	339	GLU	-1	-0.838	-0.894	30.968	-8.433	-8.433	0.000	0.000	0.000	0.000
299	B	340	VAL	0	-0.012	-0.003	29.962	0.092	0.092	0.000	0.000	0.000	0.000
300	B	341	ARG	1	0.718	0.824	32.735	7.949	7.949	0.000	0.000	0.000	0.000
301	B	342	PHE	0	0.041	0.022	29.857	0.041	0.041	0.000	0.000	0.000	0.000
302	B	343	PHE	0	0.008	-0.015	35.650	0.183	0.183	0.000	0.000	0.000	0.000
303	B	344	LYS	1	0.905	0.945	37.851	7.949	7.949	0.000	0.000	0.000	0.000
304	B	345	GLY	0	0.005	0.010	40.480	0.083	0.083	0.000	0.000	0.000	0.000
305	B	346	ASN	0	-0.045	-0.030	44.207	-0.117	-0.117	0.000	0.000	0.000	0.000
306	B	347	LYS	1	0.894	0.948	40.942	7.164	7.164	0.000	0.000	0.000	0.000
307	B	348	TYR	0	0.007	-0.006	38.725	-0.092	-0.092	0.000	0.000	0.000	0.000
308	B	349	TRP	0	0.028	0.004	34.343	0.179	0.179	0.000	0.000	0.000	0.000
309	B	350	ALA	0	0.025	0.018	34.828	0.027	0.027	0.000	0.000	0.000	0.000
310	B	351	VAL	0	-0.001	0.006	28.394	-0.078	-0.078	0.000	0.000	0.000	0.000
311	B	352	GLN	0	-0.014	0.004	28.380	0.131	0.131	0.000	0.000	0.000	0.000
312	B	353	GLY	0	0.013	0.002	25.062	-0.331	-0.331	0.000	0.000	0.000	0.000
313	B	354	GLN	0	-0.007	-0.008	18.664	-0.073	-0.073	0.000	0.000	0.000	0.000
314	B	355	ASN	0	0.014	0.020	23.949	-0.092	-0.092	0.000	0.000	0.000	0.000
315	B	356	VAL	0	0.007	0.004	26.743	0.258	0.258	0.000	0.000	0.000	0.000
316	B	357	LEU	0	-0.013	-0.001	30.185	-0.027	-0.027	0.000	0.000	0.000	0.000
317	B	358	HIS	0	0.048	0.008	32.750	-0.027	-0.027	0.000	0.000	0.000	0.000
318	B	359	GLY	0	-0.031	-0.008	34.871	0.169	0.169	0.000	0.000	0.000	0.000
319	B	360	TYR	0	-0.004	0.013	35.685	0.217	0.217	0.000	0.000	0.000	0.000
320	B	361	PRO	0	0.006	-0.003	36.854	-0.117	-0.117	0.000	0.000	0.000	0.000
321	B	362	LYS	1	0.848	0.936	38.977	7.754	7.754	0.000	0.000	0.000	0.000
322	B	363	ASP	-1	-0.819	-0.881	42.318	-6.575	-6.575	0.000	0.000	0.000	0.000
323	B	364	ILE	0	0.030	0.002	43.686	-0.004	-0.004	0.000	0.000	0.000	0.000
324	B	365	TYR	0	-0.113	-0.076	45.940	0.048	0.048	0.000	0.000	0.000	0.000
325	B	366	SER	0	-0.057	-0.069	47.547	0.043	0.043	0.000	0.000	0.000	0.000
326	B	367	SER	0	-0.015	0.015	44.434	-0.047	-0.047	0.000	0.000	0.000	0.000
327	B	368	PHE	0	-0.011	-0.011	41.558	0.008	0.008	0.000	0.000	0.000	0.000
328	B	369	GLY	0	0.018	0.022	47.763	0.086	0.086	0.000	0.000	0.000	0.000
329	B	370	PHE	0	-0.022	-0.007	45.954	0.135	0.135	0.000	0.000	0.000	0.000
330	B	371	PRO	0	0.031	0.013	51.444	0.050	0.050	0.000	0.000	0.000	0.000
331	B	372	ARG	1	0.979	0.991	50.859	5.917	5.917	0.000	0.000	0.000	0.000
332	B	373	THR	0	-0.020	-0.014	54.012	-0.048	-0.048	0.000	0.000	0.000	0.000
333	B	374	VAL	0	0.024	0.022	48.833	-0.011	-0.011	0.000	0.000	0.000	0.000
334	B	375	LYS	1	0.853	0.923	49.476	5.915	5.915	0.000	0.000	0.000	0.000
335	B	376	HIS	0	0.058	0.034	44.988	0.015	0.015	0.000	0.000	0.000	0.000
336	B	377	ILE	0	-0.050	-0.023	42.916	0.160	0.160	0.000	0.000	0.000	0.000
337	B	378	ASP	-1	-0.830	-0.911	42.785	-6.899	-6.899	0.000	0.000	0.000	0.000
338	B	379	ALA	0	0.016	0.010	41.000	-0.150	-0.150	0.000	0.000	0.000	0.000
339	B	380	ALA	0	-0.034	-0.027	39.569	0.210	0.210	0.000	0.000	0.000	0.000
340	B	381	LEU	0	0.036	0.025	38.895	-0.175	-0.175	0.000	0.000	0.000	0.000
341	B	382	SER	0	-0.008	-0.019	38.887	0.231	0.231	0.000	0.000	0.000	0.000
342	B	383	GLU	-1	-0.840	-0.902	39.311	-7.014	-7.014	0.000	0.000	0.000	0.000
343	B	384	GLU	-1	-0.908	-0.964	34.968	-8.513	-8.513	0.000	0.000	0.000	0.000
344	B	385	ASN	0	-0.040	-0.022	39.452	0.054	0.054	0.000	0.000	0.000	0.000
345	B	386	THR	0	-0.045	-0.032	42.327	0.109	0.109	0.000	0.000	0.000	0.000
346	B	387	GLY	0	0.049	0.028	42.681	0.144	0.144	0.000	0.000	0.000	0.000
347	B	388	LYS	1	0.710	0.833	43.730	6.365	6.365	0.000	0.000	0.000	0.000
348	B	389	THR	0	0.021	-0.006	41.585	-0.169	-0.169	0.000	0.000	0.000	0.000
349	B	390	TYR	0	-0.102	-0.067	43.493	0.296	0.296	0.000	0.000	0.000	0.000
350	B	391	PHE	0	0.009	0.003	41.794	-0.135	-0.135	0.000	0.000	0.000	0.000
351	B	392	PHE	0	-0.003	-0.016	44.136	0.226	0.226	0.000	0.000	0.000	0.000
352	B	393	VAL	0	-0.001	-0.012	46.330	-0.077	-0.077	0.000	0.000	0.000	0.000
353	B	394	ALA	0	0.016	0.002	48.980	0.171	0.171	0.000	0.000	0.000	0.000
354	B	395	ASN	0	0.007	0.009	50.097	-0.087	-0.087	0.000	0.000	0.000	0.000
355	B	396	LYS	1	0.900	0.948	51.898	5.637	5.637	0.000	0.000	0.000	0.000
356	B	397	TYR	0	-0.040	-0.056	48.529	-0.171	-0.171	0.000	0.000	0.000	0.000
357	B	398	TRP	0	0.028	-0.010	48.894	0.221	0.221	0.000	0.000	0.000	0.000
358	B	399	ARG	1	0.880	0.942	47.818	6.038	6.038	0.000	0.000	0.000	0.000
359	B	400	TYR	0	0.049	0.024	44.466	0.118	0.118	0.000	0.000	0.000	0.000
360	B	401	ASP	-1	-0.794	-0.870	46.610	-6.539	-6.539	0.000	0.000	0.000	0.000
361	B	402	GLU	-1	-0.689	-0.805	41.335	-7.311	-7.311	0.000	0.000	0.000	0.000
362	B	403	TYR	0	-0.028	0.001	41.489	-0.048	-0.048	0.000	0.000	0.000	0.000
363	B	404	LYS	1	0.854	0.924	45.827	6.064	6.064	0.000	0.000	0.000	0.000
364	B	405	ARG	1	0.944	0.995	44.257	6.910	6.910	0.000	0.000	0.000	0.000
365	B	406	SER	0	-0.026	-0.019	47.603	0.099	0.099	0.000	0.000	0.000	0.000
366	B	407	MET	0	-0.009	0.017	49.208	-0.107	-0.107	0.000	0.000	0.000	0.000
367	B	408	ASP	-1	-0.774	-0.859	51.420	-5.971	-5.971	0.000	0.000	0.000	0.000
368	B	409	PRO	0	-0.004	-0.011	53.328	0.028	0.028	0.000	0.000	0.000	0.000
369	B	410	GLY	0	-0.009	-0.007	56.751	-0.017	-0.017	0.000	0.000	0.000	0.000
370	B	411	TYR	0	-0.059	-0.002	52.391	-0.017	-0.017	0.000	0.000	0.000	0.000
371	B	412	PRO	0	-0.002	-0.006	53.802	0.061	0.061	0.000	0.000	0.000	0.000
372	B	413	LYS	1	0.882	0.948	53.899	5.702	5.702	0.000	0.000	0.000	0.000
373	B	414	MET	0	0.003	-0.002	53.938	-0.078	-0.078	0.000	0.000	0.000	0.000
374	B	415	ILE	0	0.026	0.020	48.809	0.003	0.003	0.000	0.000	0.000	0.000
375	B	416	ALA	0	-0.024	-0.015	52.182	-0.015	-0.015	0.000	0.000	0.000	0.000
376	B	417	HIS	0	-0.073	-0.032	54.546	0.066	0.066	0.000	0.000	0.000	0.000
377	B	418	ASP	-1	-0.790	-0.870	52.564	-5.753	-5.753	0.000	0.000	0.000	0.000
378	B	419	PHE	0	-0.015	-0.006	47.154	-0.087	-0.087	0.000	0.000	0.000	0.000
379	B	420	PRO	0	-0.024	-0.004	50.812	-0.035	-0.035	0.000	0.000	0.000	0.000
380	B	421	GLY	0	-0.002	-0.015	51.664	-0.072	-0.072	0.000	0.000	0.000	0.000
381	B	422	ILE	0	-0.013	-0.007	46.568	-0.038	-0.038	0.000	0.000	0.000	0.000
382	B	423	GLY	0	-0.047	0.000	49.084	-0.048	-0.048	0.000	0.000	0.000	0.000
383	B	424	HIS	0	-0.017	-0.037	51.553	0.021	0.021	0.000	0.000	0.000	0.000
384	B	425	LYS	1	0.867	0.942	45.013	7.024	7.024	0.000	0.000	0.000	0.000
385	B	426	VAL	0	-0.028	-0.003	42.822	-0.019	-0.019	0.000	0.000	0.000	0.000
386	B	427	ASP	-1	-0.794	-0.899	40.978	-7.216	-7.216	0.000	0.000	0.000	0.000
387	B	428	ALA	0	0.040	0.023	37.510	-0.158	-0.158	0.000	0.000	0.000	0.000
388	B	429	VAL	0	-0.040	-0.036	38.987	0.177	0.177	0.000	0.000	0.000	0.000
389	B	430	PHE	0	0.025	0.034	34.568	-0.139	-0.139	0.000	0.000	0.000	0.000
390	B	431	MET	0	-0.004	0.002	37.209	0.280	0.280	0.000	0.000	0.000	0.000
391	B	432	LYS	1	0.923	0.973	30.405	9.608	9.608	0.000	0.000	0.000	0.000
392	B	433	ASP	-1	-0.869	-0.947	35.660	-8.542	-8.542	0.000	0.000	0.000	0.000
393	B	434	GLY	0	-0.018	0.001	38.231	0.194	0.194	0.000	0.000	0.000	0.000
394	B	435	PHE	0	-0.053	-0.036	40.223	0.267	0.267	0.000	0.000	0.000	0.000
395	B	436	PHE	0	0.031	0.012	40.274	-0.176	-0.176	0.000	0.000	0.000	0.000
396	B	437	TYR	0	0.009	0.007	38.094	0.139	0.139	0.000	0.000	0.000	0.000
397	B	438	PHE	0	0.036	0.008	39.705	-0.102	-0.102	0.000	0.000	0.000	0.000
398	B	439	PHE	0	0.005	0.001	36.360	0.005	0.005	0.000	0.000	0.000	0.000
399	B	440	HIS	0	-0.022	-0.009	41.409	0.147	0.147	0.000	0.000	0.000	0.000
400	B	441	GLY	0	0.039	0.021	42.587	0.076	0.076	0.000	0.000	0.000	0.000
401	B	442	THR	0	-0.029	-0.004	40.433	-0.100	-0.100	0.000	0.000	0.000	0.000
402	B	443	ARG	1	0.890	0.950	41.247	6.556	6.556	0.000	0.000	0.000	0.000
403	B	444	GLN	0	0.076	0.044	36.918	-0.082	-0.082	0.000	0.000	0.000	0.000
404	B	445	TYR	0	0.002	-0.009	41.619	0.120	0.120	0.000	0.000	0.000	0.000
405	B	446	LYS	1	0.910	0.989	39.816	7.704	7.704	0.000	0.000	0.000	0.000
406	B	447	PHE	0	0.032	0.000	43.063	0.186	0.186	0.000	0.000	0.000	0.000
407	B	448	ASP	-1	-0.749	-0.855	44.700	-6.719	-6.719	0.000	0.000	0.000	0.000
408	B	449	PRO	0	0.024	0.012	45.721	0.176	0.176	0.000	0.000	0.000	0.000
409	B	450	LYS	1	0.871	0.931	47.194	6.745	6.745	0.000	0.000	0.000	0.000
410	B	451	THR	0	-0.058	-0.056	50.090	0.142	0.142	0.000	0.000	0.000	0.000
411	B	452	LYS	1	0.935	0.980	51.327	5.722	5.722	0.000	0.000	0.000	0.000
412	B	453	ARG	1	0.960	0.978	50.347	6.334	6.334	0.000	0.000	0.000	0.000
413	B	454	ILE	0	0.012	0.011	46.940	-0.137	-0.137	0.000	0.000	0.000	0.000
414	B	455	LEU	0	-0.045	-0.019	45.185	0.104	0.104	0.000	0.000	0.000	0.000
415	B	456	THR	0	-0.030	-0.027	41.563	-0.114	-0.114	0.000	0.000	0.000	0.000
416	B	457	LEU	0	-0.020	0.010	44.658	0.001	0.001	0.000	0.000	0.000	0.000
417	B	458	GLN	0	0.011	0.022	38.548	-0.126	-0.126	0.000	0.000	0.000	0.000
418	B	459	LYS	1	0.945	0.971	38.759	7.674	7.674	0.000	0.000	0.000	0.000
419	B	460	ALA	0	-0.001	0.003	37.523	-0.080	-0.080	0.000	0.000	0.000	0.000
420	B	461	ASN	0	0.014	-0.012	33.371	0.141	0.141	0.000	0.000	0.000	0.000
421	B	462	SER	0	-0.053	-0.039	33.297	-0.273	-0.273	0.000	0.000	0.000	0.000
422	B	463	TRP	0	-0.032	-0.030	31.139	-0.061	-0.061	0.000	0.000	0.000	0.000
423	B	464	PHE	0	-0.054	-0.030	28.421	-0.321	-0.321	0.000	0.000	0.000	0.000
424	B	465	ASN	-1	-0.896	-0.921	26.136	-9.896	-9.896	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:31:VAL)